LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 0 0) to (4.95441 2.86043 135.461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60588 5.72086 7.0066 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 1 32 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -394.86778 -394.86778 1402.2461 45.164175 45.164175 4116.41 -394.86778 0 100 -395.20812 -395.20812 -96.682464 81.743385 -155.57054 -216.22024 -395.20812 0 200 -395.21766 -395.21766 -5.2163245 -9.5743843 -8.9461525 2.8715632 -395.21766 0 300 -395.21904 -395.21904 3.2468631 -46.14336 -25.186374 81.070323 -395.21904 0 400 -395.21974 -395.21974 0.8542061 0.27178344 1.2209383 1.0698966 -395.21974 0 500 -395.21974 -395.21974 -0.90118142 -0.45460748 -1.0642686 -1.1846682 -395.21974 0 600 -395.21974 -395.21974 -0.10684275 -0.064440008 -0.38633722 0.13024899 -395.21974 0 700 -395.21974 -395.21974 0.057437306 0.087066858 0.013051422 0.072193639 -395.21974 0 800 -395.21974 -395.21974 -0.0014597264 0.012472711 0.0013832925 -0.018235183 -395.21974 0 900 -395.2828 -395.2828 295.27695 -36.784724 580.24398 342.3716 -395.2828 0 1000 -395.52344 -395.52344 -165.48981 -322.73716 -12.160336 -161.57193 -395.52344 0 1100 -395.58571 -395.58571 -153.8885 -225.79887 -65.216714 -170.6499 -395.58571 0 1200 -395.59808 -395.59808 -68.186237 105.17201 -173.50196 -136.22877 -395.59808 0 1300 -395.60053 -395.60053 18.049067 1.3352248 4.209717 48.60226 -395.60053 0 1400 -395.6112 -395.6112 -22.10245 11.900151 -86.492732 8.2852327 -395.6112 0 1500 -395.61257 -395.61257 93.196019 48.859941 104.31012 126.418 -395.61257 0 1600 -395.61287 -395.61287 -1.6959333 -2.1534559 -1.717 -1.2173439 -395.61287 0 1700 -395.61299 -395.61299 -3.5798437 -7.6073503 -5.6719176 2.5397368 -395.61299 0 1800 -395.613 -395.613 -1.6070433 -1.0962521 -3.0231822 -0.70169573 -395.613 0 1900 -395.61301 -395.61301 -0.44529681 -0.57881421 -0.68695798 -0.070118223 -395.61301 0 2000 -395.61301 -395.61301 -0.18570277 0.029674993 -0.46092205 -0.12586125 -395.61301 0 2100 -395.61301 -395.61301 0.083583428 -0.032478399 0.272436 0.010792682 -395.61301 0 2200 -395.61301 -395.61301 0.030380622 -0.026947394 0.053019804 0.065069457 -395.61301 0 2300 -395.61301 -395.61301 0.057415856 -0.0053847073 0.16568461 0.011947663 -395.61301 0 2400 -395.61301 -395.61301 -0.070164834 -0.029861189 -0.056252037 -0.12438128 -395.61301 0 2500 -395.61301 -395.61301 -0.023764645 -0.056081845 0.04411308 -0.05932517 -395.61301 0 2600 -395.61301 -395.61301 -0.010033975 -0.01458581 -0.0032331754 -0.012282939 -395.61301 0 2700 -395.61301 -395.61301 -0.0053173274 -0.0049636293 -0.007000495 -0.0039878577 -395.61301 0 2800 -395.61301 -395.61301 -0.0050787871 0.0025121749 -0.013405158 -0.0043433781 -395.61301 0 2900 -395.61301 -395.61301 -0.0043891187 -0.0017200767 -0.004530353 -0.0069169264 -395.61301 0 2921 -395.61301 -395.61301 0.00073349074 0.0037429232 0.00060792646 -0.0021503774 -395.61301 0 Loop time of 3.97076 on 1 procs for 2921 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867779259 -395.613009862 -395.613009862 Force two-norm initial, final = 5.35815 9.49357e-06 Force max component initial, final = 4.93225 4.4818e-06 Final line search alpha, max atom move = 1 4.4818e-06 Iterations, force evaluations = 2921 5836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1049 | 3.1049 | 3.1049 | 0.0 | 78.19 Neigh | 0.44004 | 0.44004 | 0.44004 | 0.0 | 11.08 Comm | 0.12934 | 0.12934 | 0.12934 | 0.0 | 3.26 Output | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2957 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15511 ave 15511 max 15511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15511 Ave neighs/atom = 133.716 Neighbor list builds = 857 Dangerous builds = 556 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2921 -395.49629 -395.49629 50.000217 -610.82835 391.47802 369.35099 -395.49629 0 3000 -395.4994 -395.4994 -30.879597 -43.333924 16.899719 -66.204585 -395.4994 0 3100 -395.4996 -395.4996 2.1031101 -5.3113648 8.9569587 2.6637363 -395.4996 0 3200 -395.49969 -395.49969 -0.21527619 -0.97553914 -0.65770883 0.98741939 -395.49969 0 3300 -395.49971 -395.49971 -0.85004752 -0.98584969 -0.70714215 -0.8571507 -395.49971 0 3400 -395.49972 -395.49972 -0.42617973 -0.11036834 -0.42978113 -0.73838971 -395.49972 0 3500 -395.49972 -395.49972 1.2206921 0.61708365 3.4719339 -0.42694134 -395.49972 0 3600 -395.49973 -395.49973 1.2925732 2.5143298 -2.0197563 3.383146 -395.49973 0 3700 -395.49973 -395.49973 0.3196628 0.22515381 -0.099574247 0.83340884 -395.49973 0 3800 -395.49973 -395.49973 0.20193762 -0.023049823 0.5177146 0.11114808 -395.49973 0 3900 -395.49973 -395.49973 -0.84068199 -0.81086662 -1.5230113 -0.18816805 -395.49973 0 4000 -395.49973 -395.49973 0.0095490197 0.15734381 -0.19201808 0.063321332 -395.49973 0 4100 -395.49973 -395.49973 -0.062697917 -0.1245987 0.053664736 -0.11715978 -395.49973 0 4200 -395.49973 -395.49973 -0.13696905 -0.078940817 -0.072717457 -0.25924888 -395.49973 0 4300 -395.49973 -395.49973 -0.032733154 0.037008656 -0.036919045 -0.098289074 -395.49973 0 4400 -395.49973 -395.49973 0.096709341 0.15668048 0.28594897 -0.15250143 -395.49973 0 4500 -395.49973 -395.49973 -0.00035931063 0.0020461218 0.0046203409 -0.0077443946 -395.49973 0 4600 -395.49973 -395.49973 0.0010223768 -0.00051804183 0.0040051909 -0.00042001876 -395.49973 0 4700 -395.49973 -395.49973 -0.0060024446 -0.0056536256 -0.0055080834 -0.006845625 -395.49973 0 4800 -395.49973 -395.49973 0.00018067471 -0.0021437271 -0.001012608 0.0036983593 -395.49973 0 4863 -395.49973 -395.49973 1.7738944e-05 0.00035754619 0.00085593729 -0.0011602667 -395.49973 0 Loop time of 2.21 on 1 procs for 1942 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.496285677 -395.499730247 -395.499730247 Force two-norm initial, final = 0.979494 1.79354e-06 Force max component initial, final = 0.732178 1.39013e-06 Final line search alpha, max atom move = 1 1.39013e-06 Iterations, force evaluations = 1942 3884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8783 | 1.8783 | 1.8783 | 0.0 | 84.99 Neigh | 0.067289 | 0.067289 | 0.067289 | 0.0 | 3.04 Comm | 0.099795 | 0.099795 | 0.099795 | 0.0 | 4.52 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1642 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 116 Dangerous builds = 64 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 4863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4863 -395.49973 -395.49973 1.7738944e-05 0.00035754619 0.00085593729 -0.0011602667 -395.49973 0 4900 -395.49973 -395.49973 -1.1187961e-07 8.2750072e-07 -8.1437381e-07 -3.4876575e-07 -395.49973 0 5000 -395.49973 -395.49973 -3.6735128e-08 -3.486336e-08 -2.8347135e-08 -4.6994889e-08 -395.49973 0 5091 -395.49973 -395.49973 4.6520785e-09 4.1895378e-09 6.5963329e-09 3.1703648e-09 -395.49973 0 Loop time of 0.216358 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 = -395.499730247 -395.499730247 -395.499730247 Force two-norm initial, final = 1.78838e-06 1.01337e-11 Force max component initial, final = 1.39089e-06 7.90744e-12 Final line search alpha, max atom move = 1 7.90744e-12 Iterations, force evaluations = 228 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1915 | 0.1915 | 0.1915 | 0.0 | 88.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058217 | 0.0058217 | 0.0058217 | 0.0 | 2.69 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.03 Modify | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.10 Other | | 0.01875 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5091 -395.48932 -395.48932 76.367298 31.849007 99.797844 97.455041 -395.48932 0 5100 -395.4894 -395.4894 -4.1931221 1.5532792 -11.005667 -3.1269784 -395.4894 0 5200 -395.48945 -395.48945 -0.23544118 -1.9434223 1.1308457 0.10625304 -395.48945 0 5300 -395.48945 -395.48945 -0.62753398 -0.43212221 0.032116634 -1.4825964 -395.48945 0 5400 -395.48945 -395.48945 0.055595384 0.56715441 0.46146815 -0.86183641 -395.48945 0 5500 -395.48945 -395.48945 0.049260213 -0.019299704 0.026231114 0.14084923 -395.48945 0 5600 -395.48945 -395.48945 0.0020864415 -0.0073718889 -0.0065735247 0.020204738 -395.48945 0 5700 -395.48945 -395.48945 -0.0012472654 0.0029813565 0.0012676979 -0.0079908506 -395.48945 0 5800 -395.48945 -395.48945 -3.0928395e-05 -3.8115414e-05 9.6021039e-06 -6.4271874e-05 -395.48945 0 5900 -395.48945 -395.48945 -2.1789977e-05 -2.5351688e-05 -1.893276e-05 -2.1085482e-05 -395.48945 0 6000 -395.48945 -395.48945 4.3190954e-08 2.6648362e-08 4.8643691e-08 5.4280809e-08 -395.48945 0 6100 -395.48945 -395.48945 4.5536411e-08 -2.0130105e-08 8.2466749e-08 7.4272589e-08 -395.48945 0 6200 -395.48945 -395.48945 7.2721914e-09 2.1080448e-09 1.0659304e-08 9.0492248e-09 -395.48945 0 6261 -395.48945 -395.48945 6.6688907e-10 -1.6389303e-09 1.8122471e-10 3.4583728e-09 -395.48945 0 Loop time of 1.11118 on 1 procs for 1170 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.489319149 -395.48945068 -395.48945068 Force two-norm initial, final = 0.173862 5.38727e-12 Force max component initial, final = 0.119634 4.14591e-12 Final line search alpha, max atom move = 1 4.14591e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97862 | 0.97862 | 0.97862 | 0.0 | 88.07 Neigh | 0.014964 | 0.014964 | 0.014964 | 0.0 | 1.35 Comm | 0.028741 | 0.028741 | 0.028741 | 0.0 | 2.59 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.10 Other | | 0.08747 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 Neighbor list builds = 37 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 : 6261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6261 -395.4584 -395.4584 192.54488 153.7152 182.79314 241.1263 -395.4584 0 6300 -395.45886 -395.45886 5.9270935 15.969639 2.9510374 -1.139396 -395.45886 0 6400 -395.4589 -395.4589 0.5057615 1.3490932 -2.4937631 2.6619544 -395.4589 0 6500 -395.4589 -395.4589 -0.59370681 -0.56091742 -0.59283074 -0.62737225 -395.4589 0 6600 -395.4589 -395.4589 -1.0068372 -1.0353599 -1.0349708 -0.95018104 -395.4589 0 6700 -395.4589 -395.4589 0.35441776 0.32004772 0.57631327 0.1668923 -395.4589 0 6800 -395.4589 -395.4589 0.04139469 0.066070253 0.0052647567 0.05284906 -395.4589 0 6900 -395.4589 -395.4589 0.0090513364 -0.014821637 0.036281055 0.0056945918 -395.4589 0 7000 -395.4589 -395.4589 0.0091125652 0.0047014355 0.0072823955 0.015353865 -395.4589 0 7100 -395.4589 -395.4589 -9.1626198e-07 -0.0022823032 0.0017592118 0.00052034254 -395.4589 0 7200 -395.4589 -395.4589 1.4588658e-06 2.8759414e-05 -2.3307592e-05 -1.0752248e-06 -395.4589 0 7261 -395.4589 -395.4589 -7.8241051e-07 -9.1330587e-07 -7.8158728e-07 -6.5233837e-07 -395.4589 0 Loop time of 0.953081 on 1 procs for 1000 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.45840063 -395.45890411 -395.45890411 Force two-norm initial, final = 0.411025 2.50795e-09 Force max component initial, final = 0.289081 1.09518e-09 Final line search alpha, max atom move = 1 1.09518e-09 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83929 | 0.83929 | 0.83929 | 0.0 | 88.06 Neigh | 0.014895 | 0.014895 | 0.014895 | 0.0 | 1.56 Comm | 0.024181 | 0.024181 | 0.024181 | 0.0 | 2.54 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.10 Other | | 0.07358 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 7261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7261 -395.40776 -395.40776 261.74777 198.53465 258.27109 328.43758 -395.40776 0 7300 -395.40862 -395.40862 -17.216527 -39.256751 -11.095499 -1.2973309 -395.40862 0 7400 -395.4087 -395.4087 0.98508922 1.227945 0.93639694 0.79092576 -395.4087 0 7500 -395.4087 -395.4087 0.94608669 0.58639118 1.4541573 0.79771157 -395.4087 0 7600 -395.4087 -395.4087 0.1681422 -0.17883887 0.35557742 0.32768807 -395.4087 0 7700 -395.4087 -395.4087 0.13895956 -0.010992057 0.12833698 0.29953377 -395.4087 0 7800 -395.4087 -395.4087 0.010789998 0.018101027 0.013704511 0.0005644554 -395.4087 0 7900 -395.4087 -395.4087 0.0090899191 0.0092199456 0.0042375998 0.013812212 -395.4087 0 8000 -395.4087 -395.4087 -0.00061932701 9.5992646e-05 0.00029872022 -0.0022526939 -395.4087 0 8100 -395.4087 -395.4087 -0.0029377789 0.00040030983 -0.008791271 -0.00042237546 -395.4087 0 8200 -395.4087 -395.4087 -0.0043032355 -0.0057848289 -0.0018966688 -0.0052282088 -395.4087 0 8300 -395.4087 -395.4087 -8.7827698e-05 -2.7627291e-05 -0.00015240567 -8.3450132e-05 -395.4087 0 8400 -395.4087 -395.4087 8.0623143e-07 4.5268283e-07 1.0707193e-06 8.9529219e-07 -395.4087 0 8418 -395.4087 -395.4087 2.3493738e-06 4.6077448e-06 -2.6094166e-07 2.7013181e-06 -395.4087 0 Loop time of 1.03962 on 1 procs for 1157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.407758434 -395.408697519 -395.408697519 Force two-norm initial, final = 0.560586 6.72538e-09 Force max component initial, final = 0.393848 5.52705e-09 Final line search alpha, max atom move = 1 5.52705e-09 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90277 | 0.90277 | 0.90277 | 0.0 | 86.84 Neigh | 0.023103 | 0.023103 | 0.023103 | 0.0 | 2.22 Comm | 0.02814 | 0.02814 | 0.02814 | 0.0 | 2.71 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.11 Other | | 0.08426 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 8418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8418 -395.34228 -395.34228 307.73941 215.1908 290.35764 417.6698 -395.34228 0 8500 -395.34408 -395.34408 -1.0645916 -1.3742962 -1.3855972 -0.43388148 -395.34408 0 8600 -395.34411 -395.34411 -1.6357749 -0.60846076 -3.1061432 -1.1927208 -395.34411 0 8700 -395.34411 -395.34411 -0.1137147 -0.28894926 0.10832367 -0.16051852 -395.34411 0 8800 -395.34411 -395.34411 -0.0001590386 -0.011950304 -0.011578684 0.023051872 -395.34411 0 8900 -395.34411 -395.34411 -0.01079703 -0.012454543 -0.0097793478 -0.010157199 -395.34411 0 9000 -395.34411 -395.34411 -0.023003849 -0.009022174 -0.045653785 -0.01433559 -395.34411 0 9100 -395.34411 -395.34411 -0.0040667627 -0.0051740229 0.0020147529 -0.0090410182 -395.34411 0 9200 -395.34411 -395.34411 0.001134574 -0.00038324963 0.0019851341 0.0018018376 -395.34411 0 9300 -395.34411 -395.34411 0.0018454817 -0.0019540683 0.0068264413 0.00066407213 -395.34411 0 9400 -395.34411 -395.34411 0.00065773254 0.00083688046 0.00094532759 0.00019098957 -395.34411 0 9500 -395.34411 -395.34411 0.00046634893 0.00055234548 0.00051123528 0.00033546603 -395.34411 0 9600 -395.34411 -395.34411 9.4545906e-07 1.1377313e-05 2.9387252e-05 -3.7928187e-05 -395.34411 0 9700 -395.34411 -395.34411 7.3300968e-07 9.1965604e-07 4.1555065e-07 8.6382233e-07 -395.34411 0 9800 -395.34411 -395.34411 -1.5375883e-07 -1.1717448e-07 -1.817252e-07 -1.6237681e-07 -395.34411 0 9818 -395.34411 -395.34411 7.9893292e-08 9.7206918e-08 7.7315122e-08 6.5157835e-08 -395.34411 0 Loop time of 1.26332 on 1 procs for 1400 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 = -395.342283194 -395.344110882 -395.344110882 Force two-norm initial, final = 0.671958 1.68618e-10 Force max component initial, final = 0.50101 1.16646e-10 Final line search alpha, max atom move = 1 1.16646e-10 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.097 | 1.097 | 1.097 | 0.0 | 86.84 Neigh | 0.030033 | 0.030033 | 0.030033 | 0.0 | 2.38 Comm | 0.033778 | 0.033778 | 0.033778 | 0.0 | 2.67 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.02 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.10 Other | | 0.101 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 9818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9818 -395.27518 -395.27518 308.90404 208.38744 265.68697 452.6377 -395.27518 0 9900 -395.27758 -395.27758 3.5213135 1.2741791 -1.1302395 10.420001 -395.27758 0 10000 -395.27764 -395.27764 1.2275236 1.0215801 1.1037836 1.557207 -395.27764 0 10100 -395.27764 -395.27764 -0.27906351 -0.012329937 -0.052617107 -0.77224348 -395.27764 0 10200 -395.27764 -395.27764 0.063723621 0.057837397 0.047864001 0.085469466 -395.27764 0 10300 -395.27764 -395.27764 -0.013883711 -0.031436962 -0.087325593 0.077111421 -395.27764 0 10400 -395.27764 -395.27764 -0.001171977 -0.0017136911 -0.0034629311 0.0016606912 -395.27764 0 10500 -395.27764 -395.27764 3.5128038e-06 2.9537112e-06 -5.826383e-06 1.3411083e-05 -395.27764 0 10600 -395.27764 -395.27764 -1.2112869e-08 -1.4456807e-08 -1.0243441e-08 -1.163836e-08 -395.27764 0 10681 -395.27764 -395.27764 -5.7063318e-09 -7.4365036e-09 -5.6039284e-09 -4.0785635e-09 -395.27764 0 Loop time of 0.805083 on 1 procs for 863 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 = -395.275175739 -395.277641258 -395.277641258 Force two-norm initial, final = 0.689664 1.36728e-11 Force max component initial, final = 0.543175 8.92724e-12 Final line search alpha, max atom move = 1 8.92724e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69162 | 0.69162 | 0.69162 | 0.0 | 85.91 Neigh | 0.028281 | 0.028281 | 0.028281 | 0.0 | 3.51 Comm | 0.021729 | 0.021729 | 0.021729 | 0.0 | 2.70 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00082922 | 0.00082922 | 0.00082922 | 0.0 | 0.10 Other | | 0.06247 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10681 -395.21556 -395.21556 213.24911 103.71183 214.45484 321.58067 -395.21556 0 10700 -395.21662 -395.21662 45.827778 -21.655645 117.41142 41.727562 -395.21662 0 10800 -395.21682 -395.21682 1.0574151 -0.8521457 3.5882848 0.43610613 -395.21682 0 10900 -395.21682 -395.21682 -0.38250596 -1.1063325 0.82464126 -0.86582667 -395.21682 0 11000 -395.21682 -395.21682 0.095408028 0.38685333 -0.21307582 0.11244658 -395.21682 0 11100 -395.21682 -395.21682 0.07286831 0.031634869 0.15736152 0.029608542 -395.21682 0 11200 -395.21682 -395.21682 -0.0071312869 -0.019268186 0.0090666508 -0.011192325 -395.21682 0 11230 -395.21682 -395.21682 0.024679733 0.0066338556 0.055348817 0.012056527 -395.21682 0 Loop time of 0.54995 on 1 procs for 549 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 = -395.21555898 -395.216819138 -395.216819138 Force two-norm initial, final = 0.488301 7.11401e-05 Force max component initial, final = 0.386076 6.64654e-05 Final line search alpha, max atom move = 1 6.64654e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46398 | 0.46398 | 0.46398 | 0.0 | 84.37 Neigh | 0.029083 | 0.029083 | 0.029083 | 0.0 | 5.29 Comm | 0.01483 | 0.01483 | 0.01483 | 0.0 | 2.70 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.09 Other | | 0.04144 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 11230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11230 -395.16546 -395.16546 130.41819 27.882995 144.9756 218.39599 -395.16546 0 11300 -395.166 -395.166 19.034456 18.339316 10.325114 28.438937 -395.166 0 11400 -395.16602 -395.16602 0.84254397 -0.16190785 0.62397721 2.0655626 -395.16602 0 11500 -395.16602 -395.16602 -0.025579448 0.39209505 0.035918931 -0.50475232 -395.16602 0 11600 -395.16602 -395.16602 0.019689935 0.044852158 0.016400177 -0.002182529 -395.16602 0 11691 -395.16602 -395.16602 -0.00038704095 0.00022947427 -0.00070149422 -0.00068910291 -395.16602 0 Loop time of 0.722627 on 1 procs for 461 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.165459407 -395.166021026 -395.166021026 Force two-norm initial, final = 0.320991 1.43767e-06 Force max component initial, final = 0.262283 8.42589e-07 Final line search alpha, max atom move = 1 8.42589e-07 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6463 | 0.6463 | 0.6463 | 0.0 | 89.44 Neigh | 0.02801 | 0.02801 | 0.02801 | 0.0 | 3.88 Comm | 0.012754 | 0.012754 | 0.012754 | 0.0 | 1.76 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.06 Other | | 0.03502 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 63 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 : 11691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11691 -395.13042 -395.13042 66.128473 -8.2457825 61.959863 144.67134 -395.13042 0 11700 -395.13054 -395.13054 -11.977338 -11.359068 -14.64399 -9.9289538 -395.13054 0 11800 -395.13062 -395.13062 -1.0670006 -1.6369821 -1.048592 -0.51542786 -395.13062 0 11900 -395.13063 -395.13063 -0.099566766 -0.17861845 -0.085370586 -0.034711259 -395.13063 0 12000 -395.13063 -395.13063 -0.16572683 -0.19723547 -0.19918578 -0.10075926 -395.13063 0 12100 -395.13063 -395.13063 0.076283461 0.081759904 0.027725295 0.11936519 -395.13063 0 12200 -395.13063 -395.13063 0.005617935 0.0062131638 0.0082302763 0.0024103648 -395.13063 0 12300 -395.13063 -395.13063 0.0046538742 0.0029864033 0.0051640176 0.0058112017 -395.13063 0 12400 -395.13063 -395.13063 0.0011757195 0.00025313002 0.0013603944 0.0019136341 -395.13063 0 12500 -395.13063 -395.13063 0.0011121451 0.00098583605 0.00093944723 0.0014111522 -395.13063 0 12600 -395.13063 -395.13063 4.3882242e-06 -2.8834519e-05 4.3443359e-05 -1.4441671e-06 -395.13063 0 12700 -395.13063 -395.13063 4.3079459e-08 6.3489812e-08 -1.2162428e-09 6.6964807e-08 -395.13063 0 12792 -395.13063 -395.13063 -1.7684463e-08 -9.668384e-09 -3.6823397e-08 -6.5616092e-09 -395.13063 0 Loop time of 1.13312 on 1 procs for 1101 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1304159 -395.130626261 -395.130626261 Force two-norm initial, final = 0.19135 4.87429e-11 Force max component initial, final = 0.173782 4.42379e-11 Final line search alpha, max atom move = 1 4.42379e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97095 | 0.97095 | 0.97095 | 0.0 | 85.69 Neigh | 0.05114 | 0.05114 | 0.05114 | 0.0 | 4.51 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 2.40 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.09 Other | | 0.0826 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 12792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12792 -395.11398 -395.11398 5.6908421 -30.590014 -28.617559 76.280099 -395.11398 0 12800 -395.114 -395.114 3.3474081 -1.5032914 7.4298257 4.11569 -395.114 0 12900 -395.11403 -395.11403 -0.24348896 -0.12768785 -0.2956245 -0.30715454 -395.11403 0 13000 -395.11403 -395.11403 -0.16359956 -0.070674912 -0.10334289 -0.31678087 -395.11403 0 13100 -395.11403 -395.11403 -0.020719626 -0.072918477 -0.0022466635 0.013006261 -395.11403 0 13200 -395.11403 -395.11403 0.013258894 0.0084778611 0.012789602 0.018509218 -395.11403 0 13300 -395.11403 -395.11403 0.0056274371 0.011444729 0.004630227 0.00080735518 -395.11403 0 13400 -395.11403 -395.11403 0.00070787156 0.0012593655 -0.00044857457 0.0013128237 -395.11403 0 13500 -395.11403 -395.11403 0.00042159161 0.00019103002 0.00017280601 0.00090093879 -395.11403 0 13600 -395.11403 -395.11403 2.4273924e-05 2.2360092e-05 2.7999992e-05 2.2461688e-05 -395.11403 0 13700 -395.11403 -395.11403 4.0363676e-07 3.2239114e-07 3.6591041e-07 5.2260874e-07 -395.11403 0 13770 -395.11403 -395.11403 -5.1878791e-09 1.2676902e-08 -9.0091971e-09 -1.9231342e-08 -395.11403 0 Loop time of 0.935106 on 1 procs for 978 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 = -395.113982959 -395.114025781 -395.114025781 Force two-norm initial, final = 0.105174 3.23023e-11 Force max component initial, final = 0.0916406 2.31017e-11 Final line search alpha, max atom move = 1 2.31017e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82082 | 0.82082 | 0.82082 | 0.0 | 87.78 Neigh | 0.0067422 | 0.0067422 | 0.0067422 | 0.0 | 0.72 Comm | 0.02393 | 0.02393 | 0.02393 | 0.0 | 2.56 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.10 Other | | 0.08251 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 13770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13770 -395.11618 -395.11618 -61.511388 -63.003215 -119.97767 -1.5532818 -395.11618 0 13800 -395.11627 -395.11627 -0.93864168 -2.4968285 -3.3659267 3.0468302 -395.11627 0 13900 -395.11628 -395.11628 -0.0038930463 1.755807 -0.99865936 -0.76882673 -395.11628 0 14000 -395.11628 -395.11628 -0.4889728 -0.76060612 -0.74773006 0.041417767 -395.11628 0 14100 -395.11628 -395.11628 0.14152511 -0.021791379 0.064963922 0.38140279 -395.11628 0 14200 -395.11628 -395.11628 -0.061858476 -0.042171892 -0.043450191 -0.099953345 -395.11628 0 14300 -395.11628 -395.11628 -0.001539468 -0.011729251 0.0090379414 -0.0019270946 -395.11628 0 14400 -395.11628 -395.11628 -0.016196727 -0.027338563 -0.014896457 -0.0063551602 -395.11628 0 14500 -395.11628 -395.11628 -0.0002500415 1.0696132e-05 -0.00055214727 -0.00020867335 -395.11628 0 14600 -395.11628 -395.11628 0.00013639386 0.00013346021 0.00014279883 0.00013292253 -395.11628 0 14700 -395.11628 -395.11628 -1.5430369e-06 -4.8480691e-06 -8.7071064e-06 8.9260647e-06 -395.11628 0 14800 -395.11628 -395.11628 -1.1592024e-07 -2.072997e-05 1.3295622e-05 7.0865868e-06 -395.11628 0 14900 -395.11628 -395.11628 4.5838485e-07 4.1166281e-07 5.7711892e-07 3.8637282e-07 -395.11628 0 15000 -395.11628 -395.11628 -7.8099038e-10 -7.4018202e-10 -1.06785e-09 -5.3493909e-10 -395.11628 0 15014 -395.11628 -395.11628 -4.1608824e-10 -7.146596e-10 -2.594717e-10 -2.7413341e-10 -395.11628 0 Loop time of 1.38172 on 1 procs for 1244 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116176742 -395.116279147 -395.116279147 Force two-norm initial, final = 0.165541 1.46811e-12 Force max component initial, final = 0.14414 8.58536e-13 Final line search alpha, max atom move = 1 8.58536e-13 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 89.17 Neigh | 0.012587 | 0.012587 | 0.012587 | 0.0 | 0.91 Comm | 0.030577 | 0.030577 | 0.030577 | 0.0 | 2.21 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.08 Other | | 0.1051 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 15014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15014 -395.13391 -395.13391 -142.21592 -124.22611 -201.90728 -100.51437 -395.13391 0 15100 -395.13439 -395.13439 0.065556173 0.10595136 1.095681 -1.0049638 -395.13439 0 15200 -395.1344 -395.1344 0.097680436 -0.18019299 -0.64970052 1.1229348 -395.1344 0 15300 -395.1344 -395.1344 0.53529877 -0.10857898 0.37950657 1.3349687 -395.1344 0 15400 -395.1344 -395.1344 0.013542282 -0.045085707 0.061913445 0.023799108 -395.1344 0 15500 -395.1344 -395.1344 0.018810836 0.021447377 -0.0068533404 0.041838473 -395.1344 0 15600 -395.1344 -395.1344 0.027319244 0.026905805 -0.010292545 0.065344472 -395.1344 0 15700 -395.1344 -395.1344 0.0056919383 0.0065563073 0.0052708588 0.0052486489 -395.1344 0 15711 -395.1344 -395.1344 -0.012323044 -0.025433688 -0.0056409755 -0.0058944674 -395.1344 0 Loop time of 0.751904 on 1 procs for 697 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.133914808 -395.134400945 -395.134400945 Force two-norm initial, final = 0.314974 3.38674e-05 Force max component initial, final = 0.242543 3.05472e-05 Final line search alpha, max atom move = 1 3.05472e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64606 | 0.64606 | 0.64606 | 0.0 | 85.92 Neigh | 0.020289 | 0.020289 | 0.020289 | 0.0 | 2.70 Comm | 0.017615 | 0.017615 | 0.017615 | 0.0 | 2.34 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.09 Other | | 0.06714 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 54 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 : 15711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15711 -395.16298 -395.16298 -238.05215 -219.74318 -262.39081 -232.02244 -395.16298 0 15800 -395.16441 -395.16441 7.3738017 4.8371035 5.3424342 11.941867 -395.16441 0 15900 -395.16444 -395.16444 -0.29821461 -3.8646361 -0.41271884 3.3827111 -395.16444 0 16000 -395.16444 -395.16444 0.37573726 0.64980472 -0.087391338 0.56479839 -395.16444 0 16100 -395.16444 -395.16444 0.09584977 0.23346012 -0.1481942 0.20228338 -395.16444 0 16200 -395.16444 -395.16444 0.10620247 0.024379341 0.12232802 0.17190006 -395.16444 0 16300 -395.16444 -395.16444 0.18395617 0.088039527 0.23092195 0.23290704 -395.16444 0 16400 -395.16444 -395.16444 0.083160174 0.13855199 0.096852219 0.014076314 -395.16444 0 16500 -395.16444 -395.16444 0.12436561 0.058894486 0.19231856 0.12188378 -395.16444 0 16600 -395.16444 -395.16444 -0.019423791 -0.066560671 -0.0087544126 0.017043711 -395.16444 0 16700 -395.16444 -395.16444 0.03799143 0.027080496 0.059352649 0.027541144 -395.16444 0 16800 -395.16444 -395.16444 -0.0039165535 -0.0099268046 0.0015900775 -0.0034129334 -395.16444 0 16900 -395.16444 -395.16444 5.8913666e-05 5.9270535e-05 5.3344451e-05 6.4126012e-05 -395.16444 0 17000 -395.16444 -395.16444 -4.8794178e-07 3.1809199e-07 1.2777194e-06 -3.0596367e-06 -395.16444 0 17100 -395.16444 -395.16444 3.9589202e-08 4.3062848e-08 3.1918838e-08 4.3785921e-08 -395.16444 0 17200 -395.16444 -395.16444 -8.6940842e-09 4.1498355e-09 -3.4538686e-08 4.3065977e-09 -395.16444 0 17268 -395.16444 -395.16444 1.2580196e-09 8.3254937e-10 7.0043193e-10 2.2410774e-09 -395.16444 0 Loop time of 1.60674 on 1 procs for 1557 steps with 116 atoms 87.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.16298147 -395.1644365 -395.1644365 Force two-norm initial, final = 0.506143 3.23085e-12 Force max component initial, final = 0.31512 2.69079e-12 Final line search alpha, max atom move = 1 2.69079e-12 Iterations, force evaluations = 1557 3114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4312 | 1.4312 | 1.4312 | 0.0 | 89.07 Neigh | 0.023924 | 0.023924 | 0.023924 | 0.0 | 1.49 Comm | 0.037324 | 0.037324 | 0.037324 | 0.0 | 2.32 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.09 Other | | 0.1126 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 56 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 : 17268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17268 -395.2007 -395.2007 -295.35009 -275.1027 -288.67735 -322.2702 -395.2007 0 17300 -395.20261 -395.20261 -13.527085 -20.357028 -10.202783 -10.021445 -395.20261 0 17400 -395.20276 -395.20276 -3.5490729 -8.8669744 -5.0085516 3.2283072 -395.20276 0 17500 -395.20276 -395.20276 1.2381359 1.5030081 1.3820486 0.82935093 -395.20276 0 17600 -395.20276 -395.20276 -0.27470347 -0.23191315 -0.1415035 -0.45069378 -395.20276 0 17700 -395.20276 -395.20276 0.007387696 -0.0040868011 -0.0013031001 0.027552989 -395.20276 0 17800 -395.20276 -395.20276 -0.00036057595 -0.00060228285 -0.0051389756 0.0046595306 -395.20276 0 17900 -395.20276 -395.20276 0.0052748764 0.0043021038 0.0063551319 0.0051673935 -395.20276 0 18000 -395.20276 -395.20276 0.00077445407 -0.002919092 0.0037697799 0.0014726744 -395.20276 0 18100 -395.20276 -395.20276 0.00064116435 0.00082027945 0.00045183625 0.00065137735 -395.20276 0 18200 -395.20276 -395.20276 4.2046172e-05 6.098801e-05 7.2135656e-06 5.7936939e-05 -395.20276 0 18300 -395.20276 -395.20276 1.3984702e-06 5.0977727e-06 -3.708256e-06 2.8058939e-06 -395.20276 0 18400 -395.20276 -395.20276 1.7205432e-08 2.693218e-08 1.3137979e-08 1.1546137e-08 -395.20276 0 18500 -395.20276 -395.20276 3.2841911e-09 -2.7300545e-09 2.9093038e-09 9.6733241e-09 -395.20276 0 18524 -395.20276 -395.20276 2.0997056e-10 3.5678281e-10 3.146332e-10 -4.1504352e-11 -395.20276 0 Loop time of 1.25466 on 1 procs for 1256 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 = -395.200704769 -395.202763637 -395.202763637 Force two-norm initial, final = 0.627257 1.78041e-12 Force max component initial, final = 0.386876 6.37053e-13 Final line search alpha, max atom move = 1 6.37053e-13 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 85.62 Neigh | 0.050171 | 0.050171 | 0.050171 | 0.0 | 4.00 Comm | 0.032037 | 0.032037 | 0.032037 | 0.0 | 2.55 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.02 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.09 Other | | 0.09674 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 18524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18524 -395.23807 -395.23807 -224.9669 -185.60612 -266.85278 -222.44181 -395.23807 0 18600 -395.2389 -395.2389 12.251862 35.024866 -4.738401 6.4691221 -395.2389 0 18700 -395.23892 -395.23892 0.46137299 0.32889733 0.43933611 0.61588553 -395.23892 0 18800 -395.23892 -395.23892 -0.42307688 -0.67220316 -0.35067958 -0.2463479 -395.23892 0 18900 -395.23892 -395.23892 0.0038806102 0.049057585 0.0097200603 -0.047135814 -395.23892 0 19000 -395.23892 -395.23892 -0.026524014 -0.035213007 -0.037332534 -0.0070265016 -395.23892 0 19100 -395.23892 -395.23892 -0.044316249 -0.019697633 0.026295976 -0.13954709 -395.23892 0 19200 -395.23892 -395.23892 -0.042306405 -0.038640776 -0.03310936 -0.055169079 -395.23892 0 19300 -395.23892 -395.23892 -0.0080557718 -0.0069252255 -0.010215852 -0.0070262382 -395.23892 0 19400 -395.23892 -395.23892 -0.0077189427 -0.0058519623 -0.011858544 -0.0054463217 -395.23892 0 19500 -395.23892 -395.23892 -0.01488133 -0.0080534923 -0.022041342 -0.014549156 -395.23892 0 19600 -395.23892 -395.23892 0.0040364095 0.012345911 -0.0032264845 0.0029898016 -395.23892 0 19700 -395.23892 -395.23892 1.6253185e-05 2.0395404e-05 1.7158313e-05 1.1205839e-05 -395.23892 0 19800 -395.23892 -395.23892 2.807515e-07 5.4571567e-07 1.9092864e-08 2.7744598e-07 -395.23892 0 19900 -395.23892 -395.23892 1.7821741e-09 7.2231675e-09 9.9970098e-10 -2.8763462e-09 -395.23892 0 20000 -395.23892 -395.23892 3.4640994e-09 -1.3249822e-08 2.3193005e-09 2.1322819e-08 -395.23892 0 20030 -395.23892 -395.23892 -8.7372212e-09 -1.2762073e-08 -1.216721e-08 -1.2823803e-09 -395.23892 0 Loop time of 1.40846 on 1 procs for 1506 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 = -395.238066546 -395.238915647 -395.238915647 Force two-norm initial, final = 0.47936 2.1354e-11 Force max component initial, final = 0.320203 1.53093e-11 Final line search alpha, max atom move = 1 1.53093e-11 Iterations, force evaluations = 1506 3012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2349 | 1.2349 | 1.2349 | 0.0 | 87.68 Neigh | 0.01991 | 0.01991 | 0.01991 | 0.0 | 1.41 Comm | 0.036854 | 0.036854 | 0.036854 | 0.0 | 2.62 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.0013599 | 0.0013599 | 0.0013599 | 0.0 | 0.10 Other | | 0.1151 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 20030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20030 -395.26365 -395.26365 -146.79693 -101.97406 -205.60891 -132.80781 -395.26365 0 20100 -395.26394 -395.26394 7.4869632 6.2391789 3.927431 12.29428 -395.26394 0 20200 -395.26394 -395.26394 -1.3495062 -1.3614361 -0.8709881 -1.8160944 -395.26394 0 20300 -395.26394 -395.26394 0.32920269 0.71650561 0.18334686 0.087755614 -395.26394 0 20400 -395.26394 -395.26394 0.030644798 0.035050958 0.042416426 0.01446701 -395.26394 0 20500 -395.26394 -395.26394 -0.0022677224 -0.0038915631 -0.0020933847 -0.0008182195 -395.26394 0 20519 -395.26394 -395.26394 0.00028579228 -0.0015754455 0.0011573609 0.0012754615 -395.26394 0 Loop time of 0.490894 on 1 procs for 489 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 = -395.263651098 -395.263941069 -395.263941069 Force two-norm initial, final = 0.321243 3.59213e-06 Force max component initial, final = 0.246635 1.88939e-06 Final line search alpha, max atom move = 1 1.88939e-06 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43358 | 0.43358 | 0.43358 | 0.0 | 88.32 Neigh | 0.0079525 | 0.0079525 | 0.0079525 | 0.0 | 1.62 Comm | 0.012164 | 0.012164 | 0.012164 | 0.0 | 2.48 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.09 Other | | 0.03664 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 20519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20519 -395.2754 -395.2754 -78.67782 -18.240704 -144.64719 -73.145562 -395.2754 0 20600 -395.2755 -395.2755 1.1693022 1.4558386 0.84899769 1.2030703 -395.2755 0 20700 -395.2755 -395.2755 0.20007695 0.067780375 -0.017327995 0.54977847 -395.2755 0 20800 -395.2755 -395.2755 -0.50195216 -0.51458814 -0.32962478 -0.66164356 -395.2755 0 20900 -395.2755 -395.2755 -0.011147557 -0.0018215726 0.014198594 -0.045819694 -395.2755 0 21000 -395.2755 -395.2755 -0.042368867 -0.052643939 -0.048044961 -0.026417701 -395.2755 0 21100 -395.2755 -395.2755 -0.0046141642 -0.002535583 -0.0043379719 -0.0069689378 -395.2755 0 21200 -395.2755 -395.2755 -0.0026522244 -0.00071132484 -0.0020717157 -0.0051736325 -395.2755 0 21300 -395.2755 -395.2755 -0.00013256062 -0.0001134662 9.6445195e-05 -0.00038066087 -395.2755 0 21400 -395.2755 -395.2755 2.4133282e-07 -2.5288339e-05 1.207623e-05 1.3936108e-05 -395.2755 0 21500 -395.2755 -395.2755 -2.5916157e-07 7.1341535e-08 -5.7481779e-07 -2.7400847e-07 -395.2755 0 21579 -395.2755 -395.2755 -3.9956687e-11 3.8779085e-10 1.7182005e-10 -6.7948096e-10 -395.2755 0 Loop time of 0.9647 on 1 procs for 1060 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 = -395.275402632 -395.275502885 -395.275502885 Force two-norm initial, final = 0.197199 4.85758e-12 Force max component initial, final = 0.173473 1.10287e-12 Final line search alpha, max atom move = 1 1.10287e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85914 | 0.85914 | 0.85914 | 0.0 | 89.06 Neigh | 0.0049934 | 0.0049934 | 0.0049934 | 0.0 | 0.52 Comm | 0.02429 | 0.02429 | 0.02429 | 0.0 | 2.52 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.10 Other | | 0.0751 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 21579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21579 -395.27302 -395.27302 21.771215 122.42545 -82.187915 25.076108 -395.27302 0 21600 -395.27306 -395.27306 -1.9267322 -1.7622973 -2.5500938 -1.4678054 -395.27306 0 21700 -395.27307 -395.27307 0.57076789 0.19012633 0.72263853 0.79953881 -395.27307 0 21800 -395.27307 -395.27307 0.68286733 1.1424338 0.39466776 0.51150047 -395.27307 0 21900 -395.27307 -395.27307 0.4031371 0.4970078 0.59848487 0.11391862 -395.27307 0 22000 -395.27307 -395.27307 -0.11042148 -0.15738897 0.14866547 -0.32254093 -395.27307 0 22100 -395.27307 -395.27307 -0.17026711 -0.46396645 0.11146112 -0.15829601 -395.27307 0 22200 -395.27307 -395.27307 -0.2164056 -0.25413373 -0.05362473 -0.34145835 -395.27307 0 22300 -395.27307 -395.27307 -0.018480315 -0.060207377 0.013888552 -0.0091221199 -395.27307 0 22400 -395.27307 -395.27307 0.016773905 0.021605397 0.017772684 0.010943634 -395.27307 0 22500 -395.27307 -395.27307 -9.1671238e-06 -6.9278212e-05 -0.0010012285 0.0010430053 -395.27307 0 22600 -395.27307 -395.27307 -2.3049303e-06 -2.1547373e-06 -2.4802093e-06 -2.2798442e-06 -395.27307 0 22700 -395.27307 -395.27307 1.1032324e-08 -7.0931903e-08 3.0929604e-08 7.309927e-08 -395.27307 0 22787 -395.27307 -395.27307 4.8848615e-10 6.2569125e-10 7.210861e-10 1.186811e-10 -395.27307 0 Loop time of 1.21007 on 1 procs for 1208 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.273017699 -395.273069195 -395.273069195 Force two-norm initial, final = 0.179968 1.74052e-12 Force max component initial, final = 0.146805 8.64848e-13 Final line search alpha, max atom move = 1 8.64848e-13 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 90.10 Neigh | 0.0046239 | 0.0046239 | 0.0046239 | 0.0 | 0.38 Comm | 0.027861 | 0.027861 | 0.027861 | 0.0 | 2.30 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.09 Other | | 0.08599 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 22787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22787 -395.2547 -395.2547 148.34085 293.45724 -25.152392 176.71771 -395.2547 0 22800 -395.25513 -395.25513 65.784168 90.908106 52.951251 53.493145 -395.25513 0 22900 -395.25523 -395.25523 0.82556046 0.81607119 0.91320752 0.74740267 -395.25523 0 23000 -395.25523 -395.25523 1.1868578 5.5438797 1.6227523 -3.6060587 -395.25523 0 23100 -395.25523 -395.25523 -0.039602243 0.0078230209 0.40485014 -0.53147989 -395.25523 0 23200 -395.25523 -395.25523 0.056497009 0.045775219 0.096050491 0.027665317 -395.25523 0 23300 -395.25523 -395.25523 0.018165379 0.029196166 0.0031048734 0.022195097 -395.25523 0 23400 -395.25523 -395.25523 0.0085652543 0.0051695411 0.0049791757 0.015547046 -395.25523 0 23500 -395.25523 -395.25523 -0.0014795008 -0.034991909 0.02052034 0.010033066 -395.25523 0 23600 -395.25523 -395.25523 -0.00087185226 -0.00071108979 -0.0024755456 0.00057107866 -395.25523 0 23700 -395.25523 -395.25523 -2.4293818e-05 -0.00050554377 -0.00061439069 0.001047053 -395.25523 0 23706 -395.25523 -395.25523 -0.00031455929 0.0025440623 -0.0017783259 -0.0017094142 -395.25523 0 Loop time of 0.860795 on 1 procs for 919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.254701259 -395.25523196 -395.25523196 Force two-norm initial, final = 0.416592 4.28212e-06 Force max component initial, final = 0.351908 3.05053e-06 Final line search alpha, max atom move = 1 3.05053e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74547 | 0.74547 | 0.74547 | 0.0 | 86.60 Neigh | 0.024393 | 0.024393 | 0.024393 | 0.0 | 2.83 Comm | 0.023091 | 0.023091 | 0.023091 | 0.0 | 2.68 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.10 Other | | 0.0668 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 61 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 : 23706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23706 -395.21765 -395.21765 277.39676 464.2006 23.237621 344.75207 -395.21765 0 23800 -395.21937 -395.21937 25.909912 20.62781 9.4709354 47.630991 -395.21937 0 23900 -395.21937 -395.21937 -0.43884011 -1.2356599 0.3280978 -0.40895824 -395.21937 0 24000 -395.21937 -395.21937 -0.72724817 -0.35051527 -0.80821436 -1.0230149 -395.21937 0 24100 -395.21937 -395.21937 0.069012747 0.054508653 0.057528351 0.095001238 -395.21937 0 24200 -395.21937 -395.21937 -0.0030301419 -0.0089852011 -0.0011558177 0.0010505933 -395.21937 0 24300 -395.21937 -395.21937 -0.00048872635 -0.00077964501 0.0026093691 -0.0032959032 -395.21937 0 24400 -395.21937 -395.21937 -1.5057258e-05 0.0023653052 -0.0021585116 -0.00025196538 -395.21937 0 24500 -395.21937 -395.21937 1.3533363e-06 1.7019381e-05 0.00011273971 -0.00012569908 -395.21937 0 24556 -395.21937 -395.21937 2.7605656e-06 3.4089585e-06 9.4606954e-07 3.9266687e-06 -395.21937 0 Loop time of 0.85521 on 1 procs for 850 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 = -395.217652838 -395.219374997 -395.219374997 Force two-norm initial, final = 0.704534 6.79392e-09 Force max component initial, final = 0.556776 4.71055e-09 Final line search alpha, max atom move = 1 4.71055e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72874 | 0.72874 | 0.72874 | 0.0 | 85.21 Neigh | 0.033971 | 0.033971 | 0.033971 | 0.0 | 3.97 Comm | 0.023427 | 0.023427 | 0.023427 | 0.0 | 2.74 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.10 Other | | 0.06807 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 24556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24556 -395.16186 -395.16186 328.50939 485.08915 51.916139 448.52288 -395.16186 0 24600 -395.16457 -395.16457 -54.313996 -10.230095 -78.781028 -73.930866 -395.16457 0 24700 -395.16471 -395.16471 2.8036883 2.7772833 4.539179 1.0946027 -395.16471 0 24800 -395.16472 -395.16472 -0.32588722 -1.074329 -0.75247377 0.84914117 -395.16472 0 24900 -395.16472 -395.16472 -0.65536699 -1.6873138 -1.1423054 0.86351826 -395.16472 0 25000 -395.16472 -395.16472 -0.029873172 -0.20099919 -0.13885427 0.25023395 -395.16472 0 25100 -395.16472 -395.16472 0.013984519 -0.0045636674 0.029410075 0.017107149 -395.16472 0 25200 -395.16472 -395.16472 0.033472679 0.050528201 0.021817719 0.028072116 -395.16472 0 25300 -395.16472 -395.16472 -0.028039245 -0.0094418448 -0.020093883 -0.054582006 -395.16472 0 25400 -395.16472 -395.16472 -1.9154955e-05 6.5384487e-05 -2.3327995e-05 -9.9521356e-05 -395.16472 0 25500 -395.16472 -395.16472 -5.5870242e-06 -1.2485412e-05 1.7872537e-05 -2.2148198e-05 -395.16472 0 25600 -395.16472 -395.16472 -8.5815301e-08 -8.6816153e-08 -6.9245842e-08 -1.0138391e-07 -395.16472 0 25700 -395.16472 -395.16472 -8.6231152e-09 -1.3060378e-08 -1.0320459e-08 -2.4885086e-09 -395.16472 0 25800 -395.16472 -395.16472 -1.5779339e-09 -2.6357079e-09 -4.1744952e-10 -1.6806443e-09 -395.16472 0 25810 -395.16472 -395.16472 2.0503549e-09 2.0897625e-09 1.1902191e-09 2.8710831e-09 -395.16472 0 Loop time of 1.2052 on 1 procs for 1254 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 = -395.161864389 -395.164716769 -395.164716769 Force two-norm initial, final = 0.811151 4.55538e-12 Force max component initial, final = 0.582046 3.44559e-12 Final line search alpha, max atom move = 1 3.44559e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 86.03 Neigh | 0.040831 | 0.040831 | 0.040831 | 0.0 | 3.39 Comm | 0.032385 | 0.032385 | 0.032385 | 0.0 | 2.69 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.09 Other | | 0.09376 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 25810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25810 -395.09262 -395.09262 307.32737 337.60539 77.782367 506.59436 -395.09262 0 25900 -395.09677 -395.09677 -22.417948 -19.591863 -21.236766 -26.425213 -395.09677 0 26000 -395.09681 -395.09681 0.59379783 1.8513855 0.17644715 -0.24643914 -395.09681 0 26100 -395.09681 -395.09681 0.1449596 0.22097127 0.19143574 0.022471796 -395.09681 0 26200 -395.09681 -395.09681 0.086878792 0.020257428 0.024385182 0.21599377 -395.09681 0 26300 -395.09681 -395.09681 0.041411961 0.029905464 0.15009703 -0.05576661 -395.09681 0 26400 -395.09681 -395.09681 0.029202375 0.033509291 0.053679648 0.00041818583 -395.09681 0 26402 -395.09681 -395.09681 0.014345561 0.010696868 0.016684777 0.015655039 -395.09681 0 Loop time of 0.571764 on 1 procs for 592 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 = -395.092618332 -395.096813089 -395.096813089 Force two-norm initial, final = 0.760112 3.6609e-05 Force max component initial, final = 0.608126 2.0041e-05 Final line search alpha, max atom move = 1 2.0041e-05 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48038 | 0.48038 | 0.48038 | 0.0 | 84.02 Neigh | 0.031687 | 0.031687 | 0.031687 | 0.0 | 5.54 Comm | 0.016074 | 0.016074 | 0.016074 | 0.0 | 2.81 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.09 Other | | 0.04299 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 75 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 : 26402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26402 -395.02113 -395.02113 283.33559 140.51134 127.68302 581.81241 -395.02113 0 26500 -395.02806 -395.02806 -21.895234 13.551896 -50.76652 -28.471077 -395.02806 0 26600 -395.02814 -395.02814 0.3833818 1.3465647 0.93360791 -1.1300272 -395.02814 0 26700 -395.02815 -395.02815 1.105931 2.972304 1.9549902 -1.6095011 -395.02815 0 26800 -395.02815 -395.02815 -2.3817359 -3.0432723 -2.6712861 -1.4306493 -395.02815 0 26900 -395.02815 -395.02815 1.3603532 1.1418757 1.2518773 1.6873065 -395.02815 0 27000 -395.02815 -395.02815 1.0505063 0.87157336 0.96297243 1.3169732 -395.02815 0 27100 -395.02815 -395.02815 -0.1353087 -0.13897956 -0.085403753 -0.18154279 -395.02815 0 27200 -395.02815 -395.02815 -0.069158549 -0.13436527 0.2341668 -0.30727718 -395.02815 0 27300 -395.02815 -395.02815 0.017906282 -0.01414013 0.079846529 -0.011987554 -395.02815 0 27400 -395.02815 -395.02815 0.00026267445 0.0015032686 -2.7547591e-05 -0.00068769769 -395.02815 0 27500 -395.02815 -395.02815 3.7898328e-05 0.00014044866 0.00014380752 -0.0001705612 -395.02815 0 27600 -395.02815 -395.02815 1.9802262e-06 2.9404885e-06 1.3592102e-06 1.6409801e-06 -395.02815 0 27700 -395.02815 -395.02815 1.1146171e-08 5.1936946e-08 -6.687146e-09 -1.1811287e-08 -395.02815 0 27721 -395.02815 -395.02815 -3.5264592e-08 -4.5130908e-08 7.0951725e-08 -1.3161459e-07 -395.02815 0 Loop time of 1.26168 on 1 procs for 1319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.02113444 -395.02814917 -395.02814917 Force two-norm initial, final = 0.767576 2.09047e-10 Force max component initial, final = 0.69876 1.58057e-10 Final line search alpha, max atom move = 1 1.58057e-10 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 84.74 Neigh | 0.059619 | 0.059619 | 0.059619 | 0.0 | 4.73 Comm | 0.035015 | 0.035015 | 0.035015 | 0.0 | 2.78 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.02 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.10 Other | | 0.09634 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 143 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27721 -394.96004 -394.96004 163.35498 -102.57119 132.6775 459.95863 -394.96004 0 27800 -394.96483 -394.96483 -3.8964694 2.857512 -5.2209543 -9.3259659 -394.96483 0 27900 -394.96492 -394.96492 5.638665 4.1176225 6.8456485 5.9527241 -394.96492 0 28000 -394.96492 -394.96492 0.25426904 -0.83394325 0.98684855 0.60990182 -394.96492 0 28100 -394.96492 -394.96492 0.44128621 0.1907598 0.33847109 0.79462775 -394.96492 0 28200 -394.96492 -394.96492 0.59902214 0.10379863 1.432475 0.2607928 -394.96492 0 28300 -394.96492 -394.96492 0.053944899 0.027362154 0.29985308 -0.16538054 -394.96492 0 28400 -394.96492 -394.96492 -0.0013155307 -0.016164137 -0.081729693 0.093947238 -394.96492 0 28500 -394.96492 -394.96492 0.044889462 0.029325429 0.057060289 0.048282668 -394.96492 0 28600 -394.96492 -394.96492 -0.00077040865 -0.0026497756 -0.00084639264 0.0011849423 -394.96492 0 28700 -394.96492 -394.96492 -9.6067587e-05 0.00047050602 0.00044334791 -0.0012020567 -394.96492 0 28800 -394.96492 -394.96492 1.0540944e-05 6.2663256e-06 7.4443604e-06 1.7912145e-05 -394.96492 0 28900 -394.96492 -394.96492 -4.9390972e-09 8.479657e-09 -1.3540625e-08 -9.756324e-09 -394.96492 0 28946 -394.96492 -394.96492 -7.1009088e-09 -3.9032438e-09 -2.5167231e-09 -1.488276e-08 -394.96492 0 Loop time of 1.17676 on 1 procs for 1225 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 = -394.96004123 -394.964919996 -394.964919996 Force two-norm initial, final = 0.618907 2.00797e-11 Force max component initial, final = 0.55275 1.78815e-11 Final line search alpha, max atom move = 1 1.78815e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 87.05 Neigh | 0.031042 | 0.031042 | 0.031042 | 0.0 | 2.64 Comm | 0.030955 | 0.030955 | 0.030955 | 0.0 | 2.63 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0011187 | 0.0011187 | 0.0011187 | 0.0 | 0.10 Other | | 0.08904 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3633 ave 3633 max 3633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 28946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28946 -394.89944 -394.89944 49.50191 -254.46925 104.00319 298.97179 -394.89944 0 29000 -394.90193 -394.90193 33.39764 33.364384 32.670696 34.157841 -394.90193 0 29100 -394.90203 -394.90203 -0.56324242 -1.1666123 -0.21059431 -0.31252068 -394.90203 0 29200 -394.90203 -394.90203 0.039328567 -0.077656496 0.18071845 0.014923753 -394.90203 0 29300 -394.90203 -394.90203 0.019921514 0.22368403 -0.090784532 -0.073134953 -394.90203 0 29400 -394.90203 -394.90203 0.024280092 0.029140106 0.015255432 0.028444739 -394.90203 0 29500 -394.90203 -394.90203 0.026815536 0.03687645 0.019960175 0.023609983 -394.90203 0 29600 -394.90203 -394.90203 0.01002677 0.020453381 0.015898258 -0.0062713286 -394.90203 0 29700 -394.90203 -394.90203 -0.003763925 -0.0029335372 -0.0046562288 -0.003702009 -394.90203 0 29755 -394.90203 -394.90203 9.6692076e-05 -0.0042033136 0.0005640212 0.0039293686 -394.90203 0 Loop time of 0.803942 on 1 procs for 809 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.89943971 -394.902030762 -394.902030762 Force two-norm initial, final = 0.509821 7.02282e-06 Force max component initial, final = 0.359418 5.05632e-06 Final line search alpha, max atom move = 1 5.05632e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70476 | 0.70476 | 0.70476 | 0.0 | 87.66 Neigh | 0.021479 | 0.021479 | 0.021479 | 0.0 | 2.67 Comm | 0.01992 | 0.01992 | 0.01992 | 0.0 | 2.48 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.09 Other | | 0.05691 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 29755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29755 -394.83893 -394.83893 72.164155 -176.84094 91.69464 301.63877 -394.83893 0 29800 -394.84152 -394.84152 -15.839343 7.9602975 -36.495659 -18.982666 -394.84152 0 29900 -394.84161 -394.84161 2.1027621 5.2239096 -2.5487714 3.633148 -394.84161 0 30000 -394.84161 -394.84161 0.14704375 0.15055861 0.26129109 0.029281542 -394.84161 0 30100 -394.84161 -394.84161 0.062565844 0.033448466 0.1065782 0.047670865 -394.84161 0 30200 -394.84161 -394.84161 -0.028520329 -0.012274068 0.0063984662 -0.079685385 -394.84161 0 30300 -394.84161 -394.84161 -0.0012188538 -0.00094365197 -0.0040606751 0.0013477657 -394.84161 0 30400 -394.84161 -394.84161 -0.00084169529 0.0012737011 -0.001332516 -0.002466271 -394.84161 0 30500 -394.84161 -394.84161 1.7379391e-07 -3.7330746e-06 1.7400853e-05 -1.3146396e-05 -394.84161 0 30600 -394.84161 -394.84161 1.8127224e-07 1.6554964e-07 1.8540578e-07 1.9286131e-07 -394.84161 0 30700 -394.84161 -394.84161 1.1094021e-09 1.4593418e-09 9.4211619e-10 9.2674814e-10 -394.84161 0 30748 -394.84161 -394.84161 3.5225896e-12 2.7218888e-09 -1.6541315e-10 -2.5459078e-09 -394.84161 0 Loop time of 0.964551 on 1 procs for 993 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 = -394.838931264 -394.841607153 -394.841607153 Force two-norm initial, final = 0.460065 4.59668e-12 Force max component initial, final = 0.362684 3.27454e-12 Final line search alpha, max atom move = 1 3.27454e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84722 | 0.84722 | 0.84722 | 0.0 | 87.84 Neigh | 0.016607 | 0.016607 | 0.016607 | 0.0 | 1.72 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 2.60 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.10 Other | | 0.07446 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 30748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30748 -394.78559 -394.78559 114.95505 -77.044465 84.621207 337.28839 -394.78559 0 30800 -394.78852 -394.78852 8.8093027 3.7719862 11.719707 10.936215 -394.78852 0 30900 -394.78862 -394.78862 -0.57653296 -0.63085177 0.38734816 -1.4860953 -394.78862 0 31000 -394.78862 -394.78862 -0.96749357 -3.5030573 0.80596416 -0.20538752 -394.78862 0 31100 -394.78862 -394.78862 0.00047132724 0.0013676992 -0.0010057647 0.0010520472 -394.78862 0 31200 -394.78862 -394.78862 -0.00081107039 -0.0006871264 -0.00068812747 -0.0010579573 -394.78862 0 31300 -394.78862 -394.78862 -0.00022563671 -0.00014694973 -0.00030912957 -0.00022083082 -394.78862 0 31400 -394.78862 -394.78862 -5.0231154e-06 -2.5003365e-06 -8.6208064e-06 -3.9482034e-06 -394.78862 0 31500 -394.78862 -394.78862 5.5489937e-08 7.049824e-08 2.7325268e-07 -1.7728111e-07 -394.78862 0 31547 -394.78862 -394.78862 2.9138414e-10 1.2477773e-09 -9.2081195e-10 5.4718703e-10 -394.78862 0 Loop time of 0.717971 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.785591244 -394.788620299 -394.788620299 Force two-norm initial, final = 0.456851 8.08286e-12 Force max component initial, final = 0.405637 1.83215e-12 Final line search alpha, max atom move = 1 1.83215e-12 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61466 | 0.61466 | 0.61466 | 0.0 | 85.61 Neigh | 0.031214 | 0.031214 | 0.031214 | 0.0 | 4.35 Comm | 0.019203 | 0.019203 | 0.019203 | 0.0 | 2.67 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.09 Other | | 0.0521 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 31547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31547 -394.74269 -394.74269 143.47011 -11.383073 74.408393 367.385 -394.74269 0 31600 -394.74573 -394.74573 2.5343307 5.8293003 0.38027277 1.3934191 -394.74573 0 31700 -394.74581 -394.74581 0.03459412 -0.018768254 0.064638794 0.05791182 -394.74581 0 31800 -394.74582 -394.74582 3.7433444 1.9722843 5.027621 4.2301278 -394.74582 0 31900 -394.74582 -394.74582 0.25129191 0.20601895 0.33006602 0.21779077 -394.74582 0 32000 -394.74582 -394.74582 0.019400929 0.050175905 0.003064521 0.0049623619 -394.74582 0 32100 -394.74582 -394.74582 0.0081046552 0.018943106 -0.002330345 0.0077012042 -394.74582 0 32158 -394.74582 -394.74582 0.00080949695 0.001146345 0.00075765041 0.00052449546 -394.74582 0 Loop time of 0.554669 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.74268797 -394.745816334 -394.745816334 Force two-norm initial, final = 0.477973 3.57528e-06 Force max component initial, final = 0.441957 1.37964e-06 Final line search alpha, max atom move = 1 1.37964e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46875 | 0.46875 | 0.46875 | 0.0 | 84.51 Neigh | 0.030237 | 0.030237 | 0.030237 | 0.0 | 5.45 Comm | 0.01523 | 0.01523 | 0.01523 | 0.0 | 2.75 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.03982 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 32158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32158 -394.71111 -394.71111 156.48503 28.966547 56.522933 383.96561 -394.71111 0 32200 -394.71377 -394.71377 17.070603 9.2216757 5.5405412 36.449593 -394.71377 0 32300 -394.71396 -394.71396 0.0096210848 0.013894932 0.082409169 -0.067440847 -394.71396 0 32400 -394.71396 -394.71396 -0.47226418 -0.10501016 -0.15786718 -1.1539152 -394.71396 0 32500 -394.71396 -394.71396 0.38332405 0.42770294 0.47427656 0.24799266 -394.71396 0 32600 -394.71396 -394.71396 0.49031159 0.2596128 0.29218254 0.91913941 -394.71396 0 32700 -394.71396 -394.71396 0.054705903 0.035336948 0.10607664 0.022704123 -394.71396 0 32800 -394.71396 -394.71396 0.053284833 0.10195917 -0.041898502 0.099793826 -394.71396 0 32900 -394.71396 -394.71396 -0.0051604688 -0.0029860327 -0.0022065186 -0.010288855 -394.71396 0 32911 -394.71396 -394.71396 0.0014781642 -0.0044608952 0.011527252 -0.0026318643 -394.71396 0 Loop time of 0.682681 on 1 procs for 753 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.711105507 -394.713960565 -394.713960565 Force two-norm initial, final = 0.490632 2.13143e-05 Force max component initial, final = 0.462051 1.38757e-05 Final line search alpha, max atom move = 1 1.38757e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57991 | 0.57991 | 0.57991 | 0.0 | 84.95 Neigh | 0.033224 | 0.033224 | 0.033224 | 0.0 | 4.87 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 2.67 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.17 Other | | 0.05007 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 84 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 : 32911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32911 -394.69013 -394.69013 151.98668 48.789838 31.258385 375.91181 -394.69013 0 33000 -394.69234 -394.69234 -0.96592696 0.83180499 -2.4749561 -1.2546297 -394.69234 0 33100 -394.69236 -394.69236 6.0034175 6.8655867 7.1109705 4.0336952 -394.69236 0 33200 -394.69236 -394.69236 0.096334288 0.098010557 0.18462911 0.0063631959 -394.69236 0 33300 -394.69236 -394.69236 0.33435985 0.34946734 0.25159855 0.40201367 -394.69236 0 33400 -394.69236 -394.69236 -0.10496663 -0.076688496 -0.10280285 -0.13540855 -394.69236 0 33500 -394.69236 -394.69236 0.0050376206 0.0057087157 0.0046800684 0.0047240776 -394.69236 0 33600 -394.69236 -394.69236 -0.00015562556 -0.00093454222 0.00014880628 0.00031885927 -394.69236 0 33681 -394.69236 -394.69236 -5.8651781e-08 4.9728271e-06 -6.3013688e-06 1.1525864e-06 -394.69236 0 Loop time of 0.682023 on 1 procs for 770 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 = -394.690125542 -394.692364502 -394.692364502 Force two-norm initial, final = 0.474511 1.04102e-08 Force max component initial, final = 0.452511 7.58793e-09 Final line search alpha, max atom move = 1 7.58793e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58938 | 0.58938 | 0.58938 | 0.0 | 86.42 Neigh | 0.023332 | 0.023332 | 0.023332 | 0.0 | 3.42 Comm | 0.017887 | 0.017887 | 0.017887 | 0.0 | 2.62 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.10 Other | | 0.05062 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 33681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33681 -394.6778 -394.6778 121.72628 41.948034 1.7717019 321.45912 -394.6778 0 33700 -394.67892 -394.67892 -73.367016 -55.506284 -55.851282 -108.74348 -394.67892 0 33800 -394.67918 -394.67918 -4.8906797 -7.5320287 -3.208415 -3.9315953 -394.67918 0 33900 -394.67919 -394.67919 -0.11820944 -0.096088729 -0.38964879 0.13110919 -394.67919 0 34000 -394.67919 -394.67919 -0.10402933 -0.074152783 -0.016317124 -0.22161808 -394.67919 0 34100 -394.67919 -394.67919 -0.07158746 -0.0094413704 -0.080297738 -0.12502327 -394.67919 0 34200 -394.67919 -394.67919 0.00075671404 0.002222076 0.0013858099 -0.0013377438 -394.67919 0 34213 -394.67919 -394.67919 -0.014844265 -0.026242303 0.0012742633 -0.019564755 -394.67919 0 Loop time of 0.503376 on 1 procs for 532 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 = -394.67780163 -394.679188748 -394.679188748 Force two-norm initial, final = 0.401787 4.03758e-05 Force max component initial, final = 0.387081 3.16071e-05 Final line search alpha, max atom move = 1 3.16071e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41896 | 0.41896 | 0.41896 | 0.0 | 83.23 Neigh | 0.032677 | 0.032677 | 0.032677 | 0.0 | 6.49 Comm | 0.01391 | 0.01391 | 0.01391 | 0.0 | 2.76 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.09 Other | | 0.03725 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3649 ave 3649 max 3649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34213 -394.67136 -394.67136 69.036028 12.237558 -25.678528 220.54905 -394.67136 0 34300 -394.67196 -394.67196 -1.2366955 -0.038220074 -5.6248489 1.9529825 -394.67196 0 34400 -394.67197 -394.67197 -0.3347243 -0.17758073 -0.02451349 -0.80207869 -394.67197 0 34500 -394.67197 -394.67197 -0.73930853 -0.51162823 -0.1832928 -1.5230046 -394.67197 0 34600 -394.67197 -394.67197 -0.049739224 -0.019399929 -0.09175152 -0.038066223 -394.67197 0 34700 -394.67197 -394.67197 -0.02384509 0.054851332 0.056840264 -0.18322686 -394.67197 0 34800 -394.67197 -394.67197 0.0093399288 0.060814142 -0.045092784 0.012298428 -394.67197 0 34900 -394.67197 -394.67197 0.033097492 0.054195506 0.04905296 -0.0039559904 -394.67197 0 35000 -394.67197 -394.67197 0.0040021717 0.0065133735 0.0019111611 0.0035819806 -394.67197 0 35100 -394.67197 -394.67197 0.0023893538 0.0014290647 0.001633325 0.0041056718 -394.67197 0 35200 -394.67197 -394.67197 0.00039486182 0.00033844435 -6.163977e-05 0.00090778088 -394.67197 0 35300 -394.67197 -394.67197 0.00019647801 0.00026423635 0.00014098604 0.00018421164 -394.67197 0 35400 -394.67197 -394.67197 1.7305037e-08 -3.580209e-07 6.5768423e-07 -2.4774822e-07 -394.67197 0 35500 -394.67197 -394.67197 3.9839266e-08 2.9650844e-08 3.4544045e-08 5.5322907e-08 -394.67197 0 35600 -394.67197 -394.67197 -5.2103514e-10 1.2883183e-09 -3.063636e-09 2.1221223e-10 -394.67197 0 35700 -394.67197 -394.67197 8.7295488e-09 7.8336268e-09 9.0897602e-09 9.2652594e-09 -394.67197 0 35765 -394.67197 -394.67197 1.4931027e-09 7.9961162e-10 7.5340361e-09 -3.8543395e-09 -394.67197 0 Loop time of 1.47687 on 1 procs for 1552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.671364863 -394.671966345 -394.671966345 Force two-norm initial, final = 0.274857 1.1463e-11 Force max component initial, final = 0.265634 9.07601e-12 Final line search alpha, max atom move = 1 9.07601e-12 Iterations, force evaluations = 1552 3104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2931 | 1.2931 | 1.2931 | 0.0 | 87.56 Neigh | 0.025421 | 0.025421 | 0.025421 | 0.0 | 1.72 Comm | 0.038733 | 0.038733 | 0.038733 | 0.0 | 2.62 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.02 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.10 Other | | 0.1178 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 35765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35765 -394.66855 -394.66855 25.089333 1.7386183 -38.759693 112.28907 -394.66855 0 35800 -394.66869 -394.66869 5.7221132 -0.86600178 4.2360568 13.796285 -394.66869 0 35900 -394.6687 -394.6687 -0.035080663 -0.0031390346 0.0056183779 -0.10772133 -394.6687 0 36000 -394.6687 -394.6687 -0.54392969 -0.65506983 -0.37138999 -0.60532924 -394.6687 0 36100 -394.6687 -394.6687 -0.0095861229 0.019073828 -0.019550063 -0.028282134 -394.6687 0 36102 -394.6687 -394.6687 -0.017486131 -0.028767873 -0.011003815 -0.012686706 -394.6687 0 Loop time of 0.320026 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 = -394.668545103 -394.668701822 -394.668701822 Force two-norm initial, final = 0.146455 4.66198e-05 Force max component initial, final = 0.135262 3.46552e-05 Final line search alpha, max atom move = 1 3.46552e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26823 | 0.26823 | 0.26823 | 0.0 | 83.81 Neigh | 0.018518 | 0.018518 | 0.018518 | 0.0 | 5.79 Comm | 0.0089097 | 0.0089097 | 0.0089097 | 0.0 | 2.78 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.10 Other | | 0.02399 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 38 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 : 36102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36102 -394.66829 -394.66829 2.6232764 27.690277 -34.98887 15.168422 -394.66829 0 36200 -394.66831 -394.66831 -0.065582971 0.3829396 -0.55404871 -0.025639801 -394.66831 0 36300 -394.66831 -394.66831 0.46295107 0.85104844 0.63775556 -0.099950783 -394.66831 0 36400 -394.66831 -394.66831 0.043067233 -0.043439668 0.10208389 0.070557479 -394.66831 0 36500 -394.66831 -394.66831 -0.0052074601 -0.0069980988 0.0013412384 -0.00996552 -394.66831 0 36600 -394.66831 -394.66831 -0.011320836 -0.014331576 -0.018330073 -0.0013008603 -394.66831 0 36700 -394.66831 -394.66831 -0.0025046036 -0.0067900162 0.0007466378 -0.0014704324 -394.66831 0 36800 -394.66831 -394.66831 -0.00019777568 -0.00028239493 -6.2771252e-05 -0.00024816086 -394.66831 0 36900 -394.66831 -394.66831 8.8654776e-10 -2.3433082e-08 8.0881943e-09 1.8004531e-08 -394.66831 0 37000 -394.66831 -394.66831 7.5950774e-09 8.592398e-09 9.3421965e-09 4.8506376e-09 -394.66831 0 37060 -394.66831 -394.66831 5.3007407e-12 3.4782404e-10 2.1271532e-10 -5.4463713e-10 -394.66831 0 Loop time of 0.821023 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 = -394.668294242 -394.668308305 -394.668308305 Force two-norm initial, final = 0.0573808 1.40082e-12 Force max component initial, final = 0.0421492 6.56088e-13 Final line search alpha, max atom move = 1 6.56088e-13 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73257 | 0.73257 | 0.73257 | 0.0 | 89.23 Neigh | 0.0028737 | 0.0028737 | 0.0028737 | 0.0 | 0.35 Comm | 0.020861 | 0.020861 | 0.020861 | 0.0 | 2.54 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.10 Other | | 0.0637 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 37060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37060 -394.67071 -394.67071 -17.110314 58.359444 -27.620741 -82.069646 -394.67071 0 37100 -394.67079 -394.67079 3.1879125 1.4437839 -3.7285255 11.848479 -394.67079 0 37200 -394.6708 -394.6708 0.68956792 1.3845958 0.84442064 -0.16031272 -394.6708 0 37300 -394.6708 -394.6708 0.58330381 0.6476715 0.62317813 0.47906179 -394.6708 0 37400 -394.6708 -394.6708 0.019157144 0.037557739 0.00060703268 0.01930666 -394.6708 0 37500 -394.6708 -394.6708 0.012988046 0.012272014 0.011695211 0.014996913 -394.6708 0 37600 -394.6708 -394.6708 -9.1996975e-06 -0.00054618259 0.00013341957 0.00038516392 -394.6708 0 37700 -394.6708 -394.6708 0.00012124759 -0.00031160295 0.0002534219 0.00042192383 -394.6708 0 37800 -394.6708 -394.6708 -6.2205785e-08 2.0239888e-08 -9.4937273e-08 -1.1191997e-07 -394.6708 0 37900 -394.6708 -394.6708 9.8149994e-09 9.1367156e-08 7.3882186e-08 -1.3580434e-07 -394.6708 0 38000 -394.6708 -394.6708 -8.844899e-09 -7.7282266e-09 -9.2305096e-09 -9.5759608e-09 -394.6708 0 38065 -394.6708 -394.6708 -9.7860634e-11 -1.1863789e-09 -2.5468225e-10 1.1474792e-09 -394.6708 0 Loop time of 0.912319 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670708687 -394.670799655 -394.670799655 Force two-norm initial, final = 0.127717 2.3128e-12 Force max component initial, final = 0.0988654 1.42898e-12 Final line search alpha, max atom move = 1 1.42898e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80776 | 0.80776 | 0.80776 | 0.0 | 88.54 Neigh | 0.008189 | 0.008189 | 0.008189 | 0.0 | 0.90 Comm | 0.023564 | 0.023564 | 0.023564 | 0.0 | 2.58 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.10 Other | | 0.07167 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 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 : 38065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38065 -394.67693 -394.67693 -54.841573 57.82345 -31.63023 -190.71794 -394.67693 0 38100 -394.67734 -394.67734 -1.7566036 1.0314554 2.8713471 -9.1726134 -394.67734 0 38200 -394.67737 -394.67737 -0.3925006 -0.7064645 1.7784852 -2.2495225 -394.67737 0 38300 -394.67738 -394.67738 0.44445431 -0.027740343 -0.065587689 1.426691 -394.67738 0 38400 -394.67738 -394.67738 0.55879086 0.13404178 0.2068594 1.3354714 -394.67738 0 38500 -394.67738 -394.67738 -0.016905843 -0.059025671 -0.065456916 0.073765058 -394.67738 0 38600 -394.67738 -394.67738 0.015693939 -0.0066198328 0.026853264 0.026848387 -394.67738 0 38700 -394.67738 -394.67738 -0.0018781518 -0.025311362 0.008164166 0.01151274 -394.67738 0 38800 -394.67738 -394.67738 -1.0045731e-06 -1.7504062e-05 9.3846333e-06 5.1057091e-06 -394.67738 0 38900 -394.67738 -394.67738 -6.9189006e-10 -3.5121574e-09 -1.2000169e-08 1.3436656e-08 -394.67738 0 38901 -394.67738 -394.67738 8.7822844e-10 1.6991584e-09 5.8649585e-09 -4.9294316e-09 -394.67738 0 Loop time of 0.721446 on 1 procs for 836 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 = -394.676929919 -394.677378076 -394.677378076 Force two-norm initial, final = 0.247977 1.72562e-11 Force max component initial, final = 0.22974 7.06435e-12 Final line search alpha, max atom move = 1 7.06435e-12 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63083 | 0.63083 | 0.63083 | 0.0 | 87.44 Neigh | 0.01676 | 0.01676 | 0.01676 | 0.0 | 2.32 Comm | 0.018959 | 0.018959 | 0.018959 | 0.0 | 2.63 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.10 Other | | 0.05405 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 38901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38901 -394.68908 -394.68908 -115.83622 18.325211 -52.057231 -313.77664 -394.68908 0 39000 -394.6903 -394.6903 3.7329238 1.8017646 3.8511478 5.5458589 -394.6903 0 39100 -394.69033 -394.69033 0.59394335 -2.8575121 -0.39200044 5.0313426 -394.69033 0 39200 -394.69033 -394.69033 0.03841368 0.12601874 0.12077736 -0.13155506 -394.69033 0 39300 -394.69033 -394.69033 0.03082617 0.045033846 0.027766139 0.019678524 -394.69033 0 39400 -394.69033 -394.69033 -0.04143592 -0.046915476 -0.042069777 -0.035322506 -394.69033 0 39500 -394.69033 -394.69033 -0.00083917827 -0.0048114497 0.0021398059 0.00015410895 -394.69033 0 39523 -394.69033 -394.69033 0.00022808865 0.00059341237 -0.00012083226 0.00021168584 -394.69033 0 Loop time of 0.567971 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 = -394.689078159 -394.690327429 -394.690327429 Force two-norm initial, final = 0.392101 2.10765e-06 Force max component initial, final = 0.377935 7.14515e-07 Final line search alpha, max atom move = 1 7.14515e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48351 | 0.48351 | 0.48351 | 0.0 | 85.13 Neigh | 0.025413 | 0.025413 | 0.025413 | 0.0 | 4.47 Comm | 0.015609 | 0.015609 | 0.015609 | 0.0 | 2.75 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.10 Other | | 0.04272 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 39523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39523 -394.71075 -394.71075 -179.31541 -24.952746 -78.252955 -434.74053 -394.71075 0 39600 -394.71318 -394.71318 -1.656828 -1.8953126 -0.60167538 -2.473496 -394.71318 0 39700 -394.71325 -394.71325 0.52816645 0.57493432 0.27208804 0.73747698 -394.71325 0 39800 -394.71325 -394.71325 0.90446649 -1.4743903 1.9068614 2.2809285 -394.71325 0 39900 -394.71325 -394.71325 0.0034852072 0.29628859 -0.31666656 0.030833588 -394.71325 0 40000 -394.71325 -394.71325 0.028161747 0.025598058 0.021222666 0.037664516 -394.71325 0 40100 -394.71325 -394.71325 0.0040094084 0.0030814218 0.0039990725 0.004947731 -394.71325 0 40200 -394.71325 -394.71325 0.0032069979 0.006435921 0.0022253398 0.00095973285 -394.71325 0 40300 -394.71325 -394.71325 -1.8604349e-05 -9.6732112e-05 7.1871201e-05 -3.0952136e-05 -394.71325 0 40400 -394.71325 -394.71325 6.6529701e-08 -4.0370017e-09 7.6266971e-08 1.2735914e-07 -394.71325 0 40500 -394.71325 -394.71325 -6.1344221e-09 -7.093163e-09 -6.2077168e-09 -5.1023866e-09 -394.71325 0 40528 -394.71325 -394.71325 5.1738651e-09 4.3198388e-09 7.2569679e-09 3.9447887e-09 -394.71325 0 Loop time of 0.883811 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.710746928 -394.713246951 -394.713246951 Force two-norm initial, final = 0.544688 1.23877e-11 Force max component initial, final = 0.523511 8.73541e-12 Final line search alpha, max atom move = 1 8.73541e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76311 | 0.76311 | 0.76311 | 0.0 | 86.34 Neigh | 0.028682 | 0.028682 | 0.028682 | 0.0 | 3.25 Comm | 0.023859 | 0.023859 | 0.023859 | 0.0 | 2.70 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.02 Modify | 0.00081563 | 0.00081563 | 0.00081563 | 0.0 | 0.09 Other | | 0.06717 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 40528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40528 -394.74637 -394.74637 -224.60896 -49.435033 -99.088721 -525.30311 -394.74637 0 40600 -394.75004 -394.75004 -2.0804533 -1.3435612 2.0233568 -6.9211554 -394.75004 0 40700 -394.75015 -394.75015 -10.636535 -10.03212 -21.601062 -0.27642216 -394.75015 0 40800 -394.75015 -394.75015 0.42233987 -0.14347489 0.75690137 0.65359312 -394.75015 0 40898 -394.75015 -394.75015 -0.044782164 -0.038625816 -0.032779584 -0.062941091 -394.75015 0 Loop time of 0.358948 on 1 procs for 370 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 = -394.746367463 -394.750150283 -394.750150283 Force two-norm initial, final = 0.661898 0.000102237 Force max component initial, final = 0.632337 7.57712e-05 Final line search alpha, max atom move = 1 7.57712e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28091 | 0.28091 | 0.28091 | 0.0 | 78.26 Neigh | 0.041703 | 0.041703 | 0.041703 | 0.0 | 11.62 Comm | 0.011083 | 0.011083 | 0.011083 | 0.0 | 3.09 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.09 Other | | 0.02488 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 109 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 : 40898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40898 -394.79895 -394.79895 -239.52518 -42.534353 -108.63297 -567.40821 -394.79895 0 40900 -394.79919 -394.79919 -59.751596 -91.360741 -81.512418 -6.3816291 -394.79919 0 41000 -394.80344 -394.80344 -3.2031078 -5.385205 -13.459613 9.235495 -394.80344 0 41100 -394.80348 -394.80348 -0.21670244 -0.27612342 -0.26437586 -0.10960803 -394.80348 0 41200 -394.80348 -394.80348 0.026619138 0.091283849 -0.11238176 0.10095533 -394.80348 0 41300 -394.80348 -394.80348 0.0010174577 -0.012193375 0.0292783 -0.014032552 -394.80348 0 41400 -394.80348 -394.80348 -0.01735659 -0.048520637 0.0098802922 -0.013429425 -394.80348 0 41500 -394.80348 -394.80348 -0.0047959598 0.00063578109 -0.015717462 0.00069380137 -394.80348 0 41600 -394.80348 -394.80348 -0.001200396 -0.0005424104 -0.0017756449 -0.0012831327 -394.80348 0 41700 -394.80348 -394.80348 -3.5425271e-08 -1.7421807e-07 3.0785501e-07 -2.3991275e-07 -394.80348 0 41800 -394.80348 -394.80348 2.3121356e-07 2.262974e-07 2.4906916e-07 2.1827412e-07 -394.80348 0 41900 -394.80348 -394.80348 -4.9433872e-09 -5.24879e-09 -4.7591297e-09 -4.8222418e-09 -394.80348 0 41985 -394.80348 -394.80348 -8.8122065e-10 -7.6668768e-10 -2.9397979e-09 1.0628236e-09 -394.80348 0 Loop time of 0.952969 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.798950002 -394.803478776 -394.803478776 Force two-norm initial, final = 0.71619 3.98697e-12 Force max component initial, final = 0.682719 3.53554e-12 Final line search alpha, max atom move = 1 3.53554e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8144 | 0.8144 | 0.8144 | 0.0 | 85.46 Neigh | 0.04005 | 0.04005 | 0.04005 | 0.0 | 4.20 Comm | 0.026028 | 0.026028 | 0.026028 | 0.0 | 2.73 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00091386 | 0.00091386 | 0.00091386 | 0.0 | 0.10 Other | | 0.07136 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 41985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41985 -394.8683 -394.8683 -224.29424 1.5770965 -109.21662 -565.24321 -394.8683 0 42000 -394.87204 -394.87204 -17.526567 1.6107684 -121.02791 66.837439 -394.87204 0 42100 -394.87281 -394.87281 -30.946286 -11.117631 -79.511112 -2.2101146 -394.87281 0 42200 -394.87284 -394.87284 -0.13672038 0.66994829 -1.3811622 0.30105274 -394.87284 0 42300 -394.87284 -394.87284 -0.8771174 -0.62580988 -1.3168117 -0.68873064 -394.87284 0 42324 -394.87284 -394.87284 0.07993296 0.073108936 0.076686831 0.090003113 -394.87284 0 Loop time of 0.330865 on 1 procs for 339 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 = -394.868301765 -394.872838647 -394.872838647 Force two-norm initial, final = 0.713935 0.000191642 Force max component initial, final = 0.679806 0.000108257 Final line search alpha, max atom move = 1 0.000108257 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26778 | 0.26778 | 0.26778 | 0.0 | 80.93 Neigh | 0.028498 | 0.028498 | 0.028498 | 0.0 | 8.61 Comm | 0.0098097 | 0.0098097 | 0.0098097 | 0.0 | 2.96 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.02 Modify | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.09 Other | | 0.0244 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 75 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 : 42324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42324 -394.95072 -394.95072 -182.28929 89.546447 -106.63874 -529.77558 -394.95072 0 42400 -394.95465 -394.95465 18.788473 48.286199 17.165909 -9.0866885 -394.95465 0 42500 -394.95472 -394.95472 -6.8541582 -12.34586 -0.18705679 -8.0295579 -394.95472 0 42600 -394.95473 -394.95473 1.0421607 1.9417636 1.2970135 -0.11229507 -394.95473 0 42700 -394.95473 -394.95473 -0.261188 0.11842342 -0.4846963 -0.41729111 -394.95473 0 42800 -394.95473 -394.95473 -0.010408464 0.011115358 -0.027762546 -0.014578203 -394.95473 0 42900 -394.95473 -394.95473 -0.0014981852 -0.0082774361 0.0090519303 -0.0052690497 -394.95473 0 42909 -394.95473 -394.95473 0.02408229 0.029708626 0.075542688 -0.033004443 -394.95473 0 Loop time of 0.530695 on 1 procs for 585 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 = -394.950721606 -394.954727376 -394.954727376 Force two-norm initial, final = 0.680349 0.000105547 Force max component initial, final = 0.636896 9.07949e-05 Final line search alpha, max atom move = 1 9.07949e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43751 | 0.43751 | 0.43751 | 0.0 | 82.44 Neigh | 0.038507 | 0.038507 | 0.038507 | 0.0 | 7.26 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 2.89 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.09 Other | | 0.03876 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 98 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 : 42909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42909 -395.03942 -395.03942 -129.92315 206.80698 -110.51268 -486.06374 -395.03942 0 43000 -395.04285 -395.04285 -13.552761 -18.759384 -20.385424 -1.5134748 -395.04285 0 43100 -395.04291 -395.04291 -0.92318919 -1.0642044 -1.7393651 0.03400199 -395.04291 0 43200 -395.04291 -395.04291 -0.91811102 -0.48893714 -0.62430797 -1.641088 -395.04291 0 43300 -395.04291 -395.04291 0.24024665 0.3892994 -0.0094847722 0.34092532 -395.04291 0 43400 -395.04291 -395.04291 -0.12896132 0.19884593 -0.22701759 -0.35871231 -395.04291 0 43500 -395.04291 -395.04291 -0.0091252603 -0.0042915116 0.012517263 -0.035601532 -395.04291 0 43600 -395.04291 -395.04291 -0.0037951168 -0.012208294 0.0075235412 -0.0067005981 -395.04291 0 43700 -395.04291 -395.04291 0.0014998516 0.0011266832 0.0023000548 0.0010728168 -395.04291 0 43800 -395.04291 -395.04291 -7.4777309e-07 4.0335978e-06 4.6639182e-06 -1.0940835e-05 -395.04291 0 43900 -395.04291 -395.04291 -1.7254004e-05 -1.7817951e-05 -1.2796741e-05 -2.114732e-05 -395.04291 0 44000 -395.04291 -395.04291 4.1041711e-08 6.8388354e-08 1.2056316e-07 -6.5826381e-08 -395.04291 0 44100 -395.04291 -395.04291 -1.731948e-08 -6.5957689e-09 -1.7705074e-08 -2.7657597e-08 -395.04291 0 44180 -395.04291 -395.04291 2.2072678e-09 3.5524414e-09 3.0816525e-09 -1.2290333e-11 -395.04291 0 Loop time of 1.11784 on 1 procs for 1271 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039423579 -395.042907341 -395.042907341 Force two-norm initial, final = 0.668422 6.03828e-12 Force max component initial, final = 0.584169 4.2667e-12 Final line search alpha, max atom move = 1 4.2667e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97404 | 0.97404 | 0.97404 | 0.0 | 87.14 Neigh | 0.025321 | 0.025321 | 0.025321 | 0.0 | 2.27 Comm | 0.030069 | 0.030069 | 0.030069 | 0.0 | 2.69 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0010962 | 0.0010962 | 0.0010962 | 0.0 | 0.10 Other | | 0.08708 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 44180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44180 -395.12844 -395.12844 -169.96244 157.02154 -132.47086 -534.43799 -395.12844 0 44200 -395.13247 -395.13247 -12.555856 30.542181 -21.514925 -46.694826 -395.13247 0 44300 -395.13304 -395.13304 -8.9939307 -20.764324 1.6694665 -7.8869344 -395.13304 0 44400 -395.13305 -395.13305 -0.086777641 -0.20340448 -0.64997904 0.5930506 -395.13305 0 44500 -395.13305 -395.13305 0.15846256 0.27431845 0.62724346 -0.42617422 -395.13305 0 44600 -395.13305 -395.13305 -0.23003062 0.57607308 0.010812955 -1.2769779 -395.13305 0 44700 -395.13305 -395.13305 0.00097202493 -0.02002874 0.03896591 -0.016021095 -395.13305 0 44722 -395.13305 -395.13305 -0.021016295 0.040446219 -0.060006091 -0.043489012 -395.13305 0 Loop time of 0.512243 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 = -395.1284391 -395.133054205 -395.133054205 Force two-norm initial, final = 0.711313 0.000103625 Force max component initial, final = 0.642181 7.20907e-05 Final line search alpha, max atom move = 1 7.20907e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42383 | 0.42383 | 0.42383 | 0.0 | 82.74 Neigh | 0.034457 | 0.034457 | 0.034457 | 0.0 | 6.73 Comm | 0.014777 | 0.014777 | 0.014777 | 0.0 | 2.88 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.03858 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 44722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44722 -395.22084 -395.22084 -307.58123 -78.761071 -165.35805 -678.62458 -395.22084 0 44800 -395.22788 -395.22788 -0.8020317 -0.042948756 0.54406465 -2.907211 -395.22788 0 44900 -395.22794 -395.22794 -5.3226912 -0.389876 -8.4303138 -7.1478837 -395.22794 0 45000 -395.22794 -395.22794 0.49264205 0.080354981 0.92303554 0.47453563 -395.22794 0 45100 -395.22794 -395.22794 -0.80466021 -1.0406737 -0.55131782 -0.82198914 -395.22794 0 45200 -395.22794 -395.22794 -0.27053426 -0.35817918 -0.019051691 -0.43437191 -395.22794 0 45300 -395.22794 -395.22794 -0.14870306 -0.1632554 0.019001622 -0.30185541 -395.22794 0 45400 -395.22794 -395.22794 0.13562731 0.16490491 -0.031089755 0.27306678 -395.22794 0 45500 -395.22794 -395.22794 0.0078130973 0.024052902 0.011552267 -0.012165878 -395.22794 0 45600 -395.22794 -395.22794 0.011906644 0.02649511 -0.01117391 0.020398732 -395.22794 0 45700 -395.22794 -395.22794 -0.014774726 -0.013542428 -0.01199381 -0.018787938 -395.22794 0 45800 -395.22794 -395.22794 0.001901277 0.00086885498 0.0024485873 0.0023863888 -395.22794 0 45833 -395.22794 -395.22794 -1.7713686e-05 -5.3066747e-06 2.1102003e-05 -6.8936386e-05 -395.22794 0 Loop time of 1.02719 on 1 procs for 1111 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.220842202 -395.227944674 -395.227944674 Force two-norm initial, final = 0.874947 4.79779e-07 Force max component initial, final = 0.815201 1.19121e-07 Final line search alpha, max atom move = 1 1.19121e-07 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87467 | 0.87467 | 0.87467 | 0.0 | 85.15 Neigh | 0.040022 | 0.040022 | 0.040022 | 0.0 | 3.90 Comm | 0.029742 | 0.029742 | 0.029742 | 0.0 | 2.90 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.10 Other | | 0.08155 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 97 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 : 45833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45833 -395.31627 -395.31627 -345.54874 -276.97525 -130.52207 -629.14888 -395.31627 0 45900 -395.32115 -395.32115 -14.33563 -34.66126 -25.10553 16.759899 -395.32115 0 46000 -395.32124 -395.32124 0.32898292 0.3457408 0.30341924 0.33778871 -395.32124 0 46100 -395.32124 -395.32124 -0.15791249 -0.16739147 -0.17521543 -0.13113059 -395.32124 0 46200 -395.32124 -395.32124 -0.70579777 -0.096145477 -1.2553445 -0.76590335 -395.32124 0 46300 -395.32124 -395.32124 -0.087356999 0.030298307 -0.18092651 -0.11144279 -395.32124 0 46400 -395.32124 -395.32124 0.016127307 0.011596592 0.022168338 0.014616991 -395.32124 0 46457 -395.32124 -395.32124 0.00034629238 -0.0052631876 0.0026490325 0.0036530322 -395.32124 0 Loop time of 0.541152 on 1 procs for 624 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 = -395.316266228 -395.321242684 -395.321242684 Force two-norm initial, final = 0.865876 8.37913e-06 Force max component initial, final = 0.755438 6.31751e-06 Final line search alpha, max atom move = 1 6.31751e-06 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45587 | 0.45587 | 0.45587 | 0.0 | 84.24 Neigh | 0.027832 | 0.027832 | 0.027832 | 0.0 | 5.14 Comm | 0.015544 | 0.015544 | 0.015544 | 0.0 | 2.87 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.10 Other | | 0.04128 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 46457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46457 -395.39653 -395.39653 -360.13471 -438.61482 -99.065334 -542.72398 -395.39653 0 46500 -395.39976 -395.39976 -35.360299 -55.58561 -52.777799 2.2825129 -395.39976 0 46600 -395.39997 -395.39997 -0.24074282 -0.93067886 -1.8010412 2.0094916 -395.39997 0 46700 -395.39997 -395.39997 -0.47984223 0.47832971 -0.69321075 -1.2246457 -395.39997 0 46800 -395.39997 -395.39997 -0.45308085 -0.11482242 0.063559512 -1.3079797 -395.39997 0 46900 -395.39997 -395.39997 -0.0093715668 0.013016463 -0.013510149 -0.027621014 -395.39997 0 47000 -395.39997 -395.39997 -0.15206182 -0.21630553 -0.03244532 -0.20743462 -395.39997 0 47100 -395.39997 -395.39997 0.0027434184 -0.0062107223 0.0013636812 0.013077296 -395.39997 0 47200 -395.39997 -395.39997 0.0020521758 0.0024394122 0.003405063 0.00031205223 -395.39997 0 47300 -395.39997 -395.39997 3.8858442e-06 3.1552486e-06 3.6120136e-06 4.8902703e-06 -395.39997 0 47400 -395.39997 -395.39997 8.9268359e-10 -9.8687296e-09 -9.0231165e-09 2.1569897e-08 -395.39997 0 47478 -395.39997 -395.39997 2.272937e-10 -1.2703344e-09 -3.4825279e-09 5.4347434e-09 -395.39997 0 Loop time of 0.880707 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 = -395.396532419 -395.399970798 -395.399970798 Force two-norm initial, final = 0.863951 1.01922e-11 Force max component initial, final = 0.651402 6.52263e-12 Final line search alpha, max atom move = 1 6.52263e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75506 | 0.75506 | 0.75506 | 0.0 | 85.73 Neigh | 0.031865 | 0.031865 | 0.031865 | 0.0 | 3.62 Comm | 0.024553 | 0.024553 | 0.024553 | 0.0 | 2.79 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.11 Other | | 0.0681 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 88 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 : 47478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47478 -395.45398 -395.45398 -341.31396 -484.77031 -80.225801 -458.94576 -395.45398 0 47500 -395.45622 -395.45622 5.8347881 13.545744 -15.49363 19.45225 -395.45622 0 47600 -395.4565 -395.4565 -1.0815654 -1.003581 -30.456897 28.215782 -395.4565 0 47700 -395.45651 -395.45651 -0.64837932 -0.18769104 -0.97992072 -0.77752619 -395.45651 0 47800 -395.45651 -395.45651 0.014649911 0.12956209 -0.071736506 -0.013875851 -395.45651 0 47900 -395.45651 -395.45651 0.00070159673 -0.00015672308 0.0010512043 0.001210309 -395.45651 0 48000 -395.45651 -395.45651 0.00083507416 0.00073361834 0.00088254863 0.00088905552 -395.45651 0 48100 -395.45651 -395.45651 0.00010705902 0.00014921098 5.7160025e-05 0.00011480606 -395.45651 0 48200 -395.45651 -395.45651 3.5987206e-05 -0.00017817079 -4.4225081e-05 0.00033035749 -395.45651 0 48300 -395.45651 -395.45651 -4.2519852e-09 -4.2967424e-08 3.7625223e-08 -7.4137541e-09 -395.45651 0 48391 -395.45651 -395.45651 -5.8041939e-09 -6.5551404e-09 -5.6789366e-09 -5.1785046e-09 -395.45651 0 Loop time of 0.77092 on 1 procs for 913 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.453980658 -395.456514341 -395.456514341 Force two-norm initial, final = 0.819347 1.39494e-11 Force max component initial, final = 0.581607 7.86428e-12 Final line search alpha, max atom move = 1 7.86428e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66257 | 0.66257 | 0.66257 | 0.0 | 85.95 Neigh | 0.025435 | 0.025435 | 0.025435 | 0.0 | 3.30 Comm | 0.021391 | 0.021391 | 0.021391 | 0.0 | 2.77 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.10 Other | | 0.0606 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 63 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 : 48391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48391 -395.48798 -395.48798 -236.62536 -354.85454 -41.743 -313.27855 -395.48798 0 48400 -395.48879 -395.48879 14.072793 41.027632 25.219827 -24.029082 -395.48879 0 48500 -395.48918 -395.48918 -0.23571757 1.6158038 -1.6046546 -0.7183019 -395.48918 0 48600 -395.48919 -395.48919 -0.43581291 -0.089166521 -0.46565308 -0.75261913 -395.48919 0 48700 -395.4892 -395.4892 0.11389035 0.29514318 -0.15053802 0.19706589 -395.4892 0 48800 -395.4892 -395.4892 0.037728398 0.0014553821 0.14710726 -0.035377445 -395.4892 0 48900 -395.4892 -395.4892 0.0069334525 -0.0041822611 0.0076872375 0.017295381 -395.4892 0 49000 -395.4892 -395.4892 0.024088799 0.045238978 -0.021145354 0.048172774 -395.4892 0 49100 -395.4892 -395.4892 9.6028482e-05 0.00017237231 0.00036971974 -0.0002540066 -395.4892 0 49200 -395.4892 -395.4892 0.00023167358 0.00019944269 0.00019144148 0.00030413657 -395.4892 0 49300 -395.4892 -395.4892 9.303085e-06 1.076155e-05 -8.0232658e-07 1.7950031e-05 -395.4892 0 49400 -395.4892 -395.4892 5.1068164e-05 4.6187835e-05 5.8491781e-05 4.8524875e-05 -395.4892 0 49500 -395.4892 -395.4892 3.2159527e-09 -1.7204876e-07 1.0972479e-07 7.1971827e-08 -395.4892 0 49600 -395.4892 -395.4892 2.6384923e-09 1.3765182e-09 7.726585e-09 -1.1876264e-09 -395.4892 0 49631 -395.4892 -395.4892 5.1730437e-09 5.2546319e-09 5.3986748e-09 4.8658245e-09 -395.4892 0 Loop time of 1.02508 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 = -395.487979743 -395.489195172 -395.489195172 Force two-norm initial, final = 0.577436 1.10913e-11 Force max component initial, final = 0.425567 6.47106e-12 Final line search alpha, max atom move = 1 6.47106e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89206 | 0.89206 | 0.89206 | 0.0 | 87.02 Neigh | 0.022867 | 0.022867 | 0.022867 | 0.0 | 2.23 Comm | 0.028156 | 0.028156 | 0.028156 | 0.0 | 2.75 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.02 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.10 Other | | 0.08073 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 49631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49631 -395.49951 -395.49951 -87.186498 -166.96379 18.95041 -113.54611 -395.49951 0 49700 -395.49972 -395.49972 -4.268468 1.0633733 -7.3678611 -6.5009163 -395.49972 0 49800 -395.49973 -395.49973 -0.58369966 -0.22160602 -0.045344024 -1.4841489 -395.49973 0 49900 -395.49973 -395.49973 -0.057744298 -0.0053044517 -0.077720202 -0.090208241 -395.49973 0 50000 -395.49973 -395.49973 0.021481414 -0.010228985 -0.012474814 0.08714804 -395.49973 0 50100 -395.49973 -395.49973 -0.0049443126 -0.0044502868 -0.0050603749 -0.0053222761 -395.49973 0 50200 -395.49973 -395.49973 -4.3485252e-05 -4.1911398e-05 -4.2866789e-05 -4.567757e-05 -395.49973 0 50300 -395.49973 -395.49973 7.7961293e-10 3.7701131e-09 1.1913506e-09 -2.6226249e-09 -395.49973 0 50400 -395.49973 -395.49973 1.2345647e-09 -3.5886884e-10 2.368912e-09 1.693651e-09 -395.49973 0 Loop time of 0.636611 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 = -395.499510831 -395.499730226 -395.499730226 Force two-norm initial, final = 0.245856 4.15602e-12 Force max component initial, final = 0.200173 2.83938e-12 Final line search alpha, max atom move = 1 2.83938e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5582 | 0.5582 | 0.5582 | 0.0 | 87.68 Neigh | 0.0093644 | 0.0093644 | 0.0093644 | 0.0 | 1.47 Comm | 0.017315 | 0.017315 | 0.017315 | 0.0 | 2.72 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.02 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.10 Other | | 0.05099 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 25 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 : 50400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50400 -395.49623 -395.49623 29.014543 13.735043 35.737725 37.570861 -395.49623 0 50500 -395.49624 -395.49624 -0.043415058 0.11701984 0.54801336 -0.79527837 -395.49624 0 50600 -395.49624 -395.49624 -0.029927781 -0.064813025 0.025390476 -0.050360794 -395.49624 0 50700 -395.49624 -395.49624 -0.022022952 -0.062148491 -0.020045042 0.016124677 -395.49624 0 50800 -395.49624 -395.49624 -0.024545982 -0.02969354 -0.043510515 -0.00043389068 -395.49624 0 50900 -395.49624 -395.49624 0.0073823966 -0.0024595844 0.0023586407 0.022248133 -395.49624 0 51000 -395.49624 -395.49624 0.020566418 0.012609999 0.020199638 0.028889617 -395.49624 0 51100 -395.49624 -395.49624 0.0006515484 0.0033213559 -0.0017350165 0.0003683059 -395.49624 0 51200 -395.49624 -395.49624 0.0059887355 0.004605498 0.0074513441 0.0059093643 -395.49624 0 51300 -395.49624 -395.49624 0.0012327378 0.0014278142 0.001453478 0.00081692124 -395.49624 0 51400 -395.49624 -395.49624 -0.00025775102 -0.00042912943 -0.00012281057 -0.00022131305 -395.49624 0 51500 -395.49624 -395.49624 7.8539425e-06 6.5451528e-05 -1.2584273e-05 -2.9305427e-05 -395.49624 0 51600 -395.49624 -395.49624 2.9117684e-07 3.6459983e-07 1.9970005e-07 3.0923064e-07 -395.49624 0 51700 -395.49624 -395.49624 -2.0217773e-08 -1.3266616e-08 -2.3971606e-08 -2.3415098e-08 -395.49624 0 51760 -395.49624 -395.49624 3.5499264e-10 5.6270897e-10 -1.4359672e-09 1.9382361e-09 -395.49624 0 Loop time of 1.16822 on 1 procs for 1360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.49623055 -395.49624485 -395.49624485 Force two-norm initial, final = 0.0650278 4.52377e-12 Force max component initial, final = 0.0450386 2.32351e-12 Final line search alpha, max atom move = 1 2.32351e-12 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 88.56 Neigh | 0.0038514 | 0.0038514 | 0.0038514 | 0.0 | 0.33 Comm | 0.031271 | 0.031271 | 0.031271 | 0.0 | 2.68 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0012531 | 0.0012531 | 0.0012531 | 0.0 | 0.11 Other | | 0.09707 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 51760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51760 -395.48562 -395.48562 79.977161 32.282963 103.22427 104.42425 -395.48562 0 51800 -395.48576 -395.48576 5.148801 6.3608552 4.680633 4.4049148 -395.48576 0 51900 -395.48577 -395.48577 0.59018581 0.96698626 0.52408875 0.27948242 -395.48577 0 52000 -395.48577 -395.48577 -0.99236455 -1.2397893 -1.1014369 -0.63586746 -395.48577 0 52100 -395.48577 -395.48577 -0.15526014 -0.48328246 -0.025723081 0.043225124 -395.48577 0 52200 -395.48577 -395.48577 -0.0863947 0.030917007 -0.052932305 -0.2371688 -395.48577 0 52300 -395.48577 -395.48577 -0.20055277 -0.11639969 -0.23828197 -0.24697664 -395.48577 0 52400 -395.48577 -395.48577 0.025462586 0.052930783 0.083876821 -0.060419846 -395.48577 0 52500 -395.48577 -395.48577 -0.050595971 -0.046626265 -0.049423602 -0.055738045 -395.48577 0 52562 -395.48577 -395.48577 0.0025315077 0.0023289972 0.004430754 0.00083477176 -395.48577 0 Loop time of 0.689395 on 1 procs for 802 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 = -395.485622452 -395.485769286 -395.485769286 Force two-norm initial, final = 0.182866 6.81629e-06 Force max component initial, final = 0.125185 5.31174e-06 Final line search alpha, max atom move = 1 5.31174e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60422 | 0.60422 | 0.60422 | 0.0 | 87.64 Neigh | 0.01006 | 0.01006 | 0.01006 | 0.0 | 1.46 Comm | 0.018619 | 0.018619 | 0.018619 | 0.0 | 2.70 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.11 Other | | 0.0556 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 52562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52562 -395.4544 -395.4544 193.61545 153.54694 183.11973 244.17967 -395.4544 0 52600 -395.45487 -395.45487 -10.234956 -16.738738 -10.305938 -3.6601925 -395.45487 0 52700 -395.45492 -395.45492 -0.0054053575 0.15722895 -0.42927274 0.25582773 -395.45492 0 52800 -395.45492 -395.45492 -0.026910204 0.29195624 -0.14662614 -0.22606071 -395.45492 0 52900 -395.45492 -395.45492 -0.2706203 -0.60638777 0.051176278 -0.25664941 -395.45492 0 53000 -395.45492 -395.45492 -0.066352161 0.013330493 -0.093976614 -0.11841036 -395.45492 0 53100 -395.45492 -395.45492 -0.050037176 -0.082394336 0.0092561896 -0.076973381 -395.45492 0 53200 -395.45492 -395.45492 -0.025994096 -0.10024324 0.023167543 -0.00090659126 -395.45492 0 53300 -395.45492 -395.45492 -0.013429183 -0.0028792187 -0.020318631 -0.017089698 -395.45492 0 53400 -395.45492 -395.45492 -0.0071102013 -0.015104583 -0.014394883 0.0081688621 -395.45492 0 53500 -395.45492 -395.45492 -0.0024726455 -0.001323215 -0.0014923177 -0.0046024038 -395.45492 0 53600 -395.45492 -395.45492 -0.0020761558 0.00088288132 -0.0064778285 -0.00063352026 -395.45492 0 53700 -395.45492 -395.45492 0.00038260267 0.00058493775 -0.00023495792 0.00079782818 -395.45492 0 53800 -395.45492 -395.45492 4.9678745e-07 5.7943928e-06 -2.1943998e-06 -2.1096307e-06 -395.45492 0 53900 -395.45492 -395.45492 6.3212219e-08 1.4361454e-08 6.8227734e-08 1.0704747e-07 -395.45492 0 54000 -395.45492 -395.45492 1.2825424e-09 -3.3865853e-10 3.8980486e-09 2.8823717e-10 -395.45492 0 54038 -395.45492 -395.45492 1.3682821e-09 7.1593791e-10 2.3309453e-09 1.0579632e-09 -395.45492 0 Loop time of 1.2609 on 1 procs for 1476 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.454399863 -395.454924859 -395.454924859 Force two-norm initial, final = 0.414058 6.5816e-12 Force max component initial, final = 0.292753 2.79507e-12 Final line search alpha, max atom move = 1 2.79507e-12 Iterations, force evaluations = 1476 2952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.101 | 1.101 | 1.101 | 0.0 | 87.32 Neigh | 0.023741 | 0.023741 | 0.023741 | 0.0 | 1.88 Comm | 0.033827 | 0.033827 | 0.033827 | 0.0 | 2.68 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.10 Other | | 0.1008 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 54038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54038 -395.40355 -395.40355 255.30273 191.9734 248.48346 325.45134 -395.40355 0 54100 -395.40443 -395.40443 9.2668122 10.423485 -9.0567269 26.433678 -395.40443 0 54200 -395.40448 -395.40448 3.1206451 1.9291581 7.1557645 0.2770128 -395.40448 0 54300 -395.40448 -395.40448 -0.1218933 -0.44424179 0.22951244 -0.15095057 -395.40448 0 54400 -395.40448 -395.40448 -0.026051993 -0.024504992 0.034232731 -0.087883717 -395.40448 0 54500 -395.40448 -395.40448 -0.00060664381 -0.003048725 0.00022724594 0.0010015476 -395.40448 0 54600 -395.40448 -395.40448 -3.9536179e-05 -0.00012849908 -0.00012911904 0.00013900959 -395.40448 0 54615 -395.40448 -395.40448 0.00021457411 -0.00017288287 0.00049161452 0.00032499066 -395.40448 0 Loop time of 0.5281 on 1 procs for 577 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 = -395.403546327 -395.404475812 -395.404475812 Force two-norm initial, final = 0.54833 7.39845e-07 Force max component initial, final = 0.390283 5.89666e-07 Final line search alpha, max atom move = 1 5.89666e-07 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45294 | 0.45294 | 0.45294 | 0.0 | 85.77 Neigh | 0.018461 | 0.018461 | 0.018461 | 0.0 | 3.50 Comm | 0.014286 | 0.014286 | 0.014286 | 0.0 | 2.71 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.10 Other | | 0.0418 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 54615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54615 -395.33839 -395.33839 300.14165 208.49091 278.06069 413.87335 -395.33839 0 54700 -395.34014 -395.34014 -1.8749843 -3.2592091 -0.46538773 -1.900356 -395.34014 0 54800 -395.3402 -395.3402 0.039828332 0.3473479 -0.093515575 -0.13434733 -395.3402 0 54900 -395.3402 -395.3402 -0.3345081 -0.31106905 -0.3005935 -0.39186174 -395.3402 0 55000 -395.3402 -395.3402 0.08670958 0.092750652 0.0087411993 0.15863689 -395.3402 0 55100 -395.3402 -395.3402 -0.012685114 0.0098433622 -0.031275112 -0.016623592 -395.3402 0 55200 -395.3402 -395.3402 -0.0045753363 -0.001381863 -0.0073472747 -0.0049968712 -395.3402 0 55300 -395.3402 -395.3402 -7.7382051e-05 -8.599803e-05 -7.5400334e-05 -7.0747789e-05 -395.3402 0 55400 -395.3402 -395.3402 2.5823026e-09 8.2189031e-08 -1.1280487e-07 3.8362743e-08 -395.3402 0 55500 -395.3402 -395.3402 1.0640879e-09 -4.9087292e-10 1.6027298e-09 2.0804069e-09 -395.3402 0 55501 -395.3402 -395.3402 -1.5621328e-09 -1.8544829e-09 -1.4460087e-09 -1.3859067e-09 -395.3402 0 Loop time of 0.804487 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 = -395.33839225 -395.340200243 -395.340200243 Force two-norm initial, final = 0.657887 4.15837e-12 Force max component initial, final = 0.496472 2.22538e-12 Final line search alpha, max atom move = 1 2.22538e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69268 | 0.69268 | 0.69268 | 0.0 | 86.10 Neigh | 0.024502 | 0.024502 | 0.024502 | 0.0 | 3.05 Comm | 0.02182 | 0.02182 | 0.02182 | 0.0 | 2.71 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.10 Other | | 0.06449 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 55501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55501 -395.272 -395.272 306.28449 206.35274 261.97059 450.53012 -395.272 0 55600 -395.27441 -395.27441 -8.5636261 -11.042658 -15.886648 1.2384277 -395.27441 0 55700 -395.27443 -395.27443 -0.44958654 -0.13928891 -1.4507281 0.24125744 -395.27443 0 55800 -395.27443 -395.27443 0.14028732 0.14150843 0.2070528 0.072300749 -395.27443 0 55900 -395.27443 -395.27443 0.18045204 0.24672839 0.21536505 0.07926267 -395.27443 0 56000 -395.27443 -395.27443 -0.016336551 0.049837255 -0.048201976 -0.050644933 -395.27443 0 56100 -395.27443 -395.27443 -0.019551238 -0.013158282 -0.020623566 -0.024871865 -395.27443 0 56200 -395.27443 -395.27443 -7.644501e-06 0.00015754185 -0.00065976436 0.00047928901 -395.27443 0 56300 -395.27443 -395.27443 0.00018139204 0.00065042455 -0.00020337889 9.7130451e-05 -395.27443 0 56400 -395.27443 -395.27443 6.9115016e-06 3.7340556e-05 1.8609947e-05 -3.5215998e-05 -395.27443 0 56500 -395.27443 -395.27443 4.2413935e-05 5.9401284e-05 3.6444317e-05 3.1396203e-05 -395.27443 0 56600 -395.27443 -395.27443 -1.7890169e-06 -1.7249861e-06 -1.7523788e-06 -1.8896858e-06 -395.27443 0 56671 -395.27443 -395.27443 -8.1001651e-10 6.1715804e-10 -1.0959293e-08 7.9120854e-09 -395.27443 0 Loop time of 1.13757 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.27199506 -395.274427276 -395.274427276 Force two-norm initial, final = 0.684713 3.39891e-11 Force max component initial, final = 0.540657 1.31569e-11 Final line search alpha, max atom move = 1 1.31569e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96451 | 0.96451 | 0.96451 | 0.0 | 84.79 Neigh | 0.049387 | 0.049387 | 0.049387 | 0.0 | 4.34 Comm | 0.031691 | 0.031691 | 0.031691 | 0.0 | 2.79 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.10 Other | | 0.09061 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 118 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 : 56671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56671 -395.21301 -395.21301 212.84734 103.52916 214.08434 320.92853 -395.21301 0 56700 -395.21411 -395.21411 5.5260466 13.400567 1.9443897 1.2331836 -395.21411 0 56800 -395.21425 -395.21425 0.83637508 0.9997163 -0.90931975 2.4187287 -395.21425 0 56900 -395.21425 -395.21425 -0.92249054 -1.1897402 -0.1548 -1.4229314 -395.21425 0 57000 -395.21425 -395.21425 0.15338238 0.16394315 0.19174965 0.10445434 -395.21425 0 57100 -395.21425 -395.21425 -0.14967507 -0.16837328 -0.11962188 -0.16103004 -395.21425 0 57200 -395.21425 -395.21425 0.006652786 0.00895858 0.0046841443 0.0063156338 -395.21425 0 57300 -395.21425 -395.21425 0.00022339505 0.00033057169 1.7177486e-05 0.00032243597 -395.21425 0 57400 -395.21425 -395.21425 3.2995232e-05 1.075753e-05 4.9155503e-05 3.9072663e-05 -395.21425 0 57500 -395.21425 -395.21425 6.6326262e-08 2.7794158e-08 1.0520917e-07 6.5975458e-08 -395.21425 0 57576 -395.21425 -395.21425 -1.4549387e-09 -2.1828386e-09 -5.3308174e-11 -2.1286694e-09 -395.21425 0 Loop time of 0.846266 on 1 procs for 905 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 = -395.213009859 -395.214251187 -395.214251187 Force two-norm initial, final = 0.487359 3.958e-12 Force max component initial, final = 0.385298 2.62151e-12 Final line search alpha, max atom move = 1 2.62151e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72718 | 0.72718 | 0.72718 | 0.0 | 85.93 Neigh | 0.028153 | 0.028153 | 0.028153 | 0.0 | 3.33 Comm | 0.023033 | 0.023033 | 0.023033 | 0.0 | 2.72 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.06691 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 57576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57576 -395.1634 -395.1634 131.35499 29.550251 145.23108 219.28363 -395.1634 0 57600 -395.16389 -395.16389 -18.873055 -16.439898 16.473868 -56.653136 -395.16389 0 57700 -395.16395 -395.16395 -1.4203764 -2.7399627 -2.113891 0.59272449 -395.16395 0 57800 -395.16396 -395.16396 0.83716965 -0.055340358 0.96368901 1.6031603 -395.16396 0 57900 -395.16396 -395.16396 -0.0061937722 -0.011241613 -0.065601833 0.058262129 -395.16396 0 58000 -395.16396 -395.16396 -0.0268076 -0.038986319 -0.037646338 -0.003790142 -395.16396 0 58100 -395.16396 -395.16396 -0.005335621 -0.0011496426 0.0058627599 -0.02071998 -395.16396 0 58200 -395.16396 -395.16396 -0.0084790578 -0.017713902 -0.0026402304 -0.0050830414 -395.16396 0 58300 -395.16396 -395.16396 -0.0071969496 -0.0042566808 -0.0081857986 -0.0091483695 -395.16396 0 58400 -395.16396 -395.16396 -0.0013035298 -0.0032153449 -0.0016089261 0.00091368158 -395.16396 0 58500 -395.16396 -395.16396 -0.00018974494 -0.00023658707 -0.00032887509 -3.7726489e-06 -395.16396 0 58600 -395.16396 -395.16396 -8.209385e-05 -0.00043907557 8.9711421e-05 0.0001030826 -395.16396 0 58700 -395.16396 -395.16396 -2.5365514e-07 -2.3852148e-07 -2.0824016e-07 -3.1420379e-07 -395.16396 0 58800 -395.16396 -395.16396 -8.0840041e-09 -7.418603e-09 -8.4162793e-09 -8.4171301e-09 -395.16396 0 58884 -395.16396 -395.16396 -2.023564e-09 -2.4354646e-09 -4.8259488e-10 -3.1526324e-09 -395.16396 0 Loop time of 1.24495 on 1 procs for 1308 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 = -395.163398785 -395.16395717 -395.16395717 Force two-norm initial, final = 0.322273 5.16107e-12 Force max component initial, final = 0.263352 3.78631e-12 Final line search alpha, max atom move = 1 3.78631e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 86.98 Neigh | 0.026283 | 0.026283 | 0.026283 | 0.0 | 2.11 Comm | 0.033184 | 0.033184 | 0.033184 | 0.0 | 2.67 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.10 Other | | 0.1011 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 58884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58884 -395.12864 -395.12864 67.262148 -6.7125782 62.363724 146.1353 -395.12864 0 58900 -395.1288 -395.1288 -2.8373033 2.077513 -9.0083608 -1.5810621 -395.1288 0 59000 -395.12885 -395.12885 3.4085763 3.7924669 3.481961 2.9513009 -395.12885 0 59100 -395.12885 -395.12885 -0.096129879 0.022110839 -0.1985719 -0.11192858 -395.12885 0 59200 -395.12885 -395.12885 -0.12617797 -0.21603619 -0.02484686 -0.13765086 -395.12885 0 59300 -395.12885 -395.12885 -0.05199669 -0.028169607 -0.042166526 -0.085653936 -395.12885 0 59400 -395.12885 -395.12885 -0.035254373 -0.061319678 -0.00050823788 -0.043935202 -395.12885 0 59500 -395.12885 -395.12885 -0.0087970093 0.0021170969 -0.0093435594 -0.019164565 -395.12885 0 59600 -395.12885 -395.12885 -0.0088127869 -0.0075599319 -0.012634531 -0.0062438974 -395.12885 0 59700 -395.12885 -395.12885 -0.0015798214 0.0018053036 -0.0059378374 -0.00060693034 -395.12885 0 59800 -395.12885 -395.12885 -0.0012367346 -0.0016007276 -0.0015847873 -0.00052468894 -395.12885 0 59900 -395.12885 -395.12885 -0.00054225971 -0.00079419068 -0.00018654457 -0.00064604388 -395.12885 0 60000 -395.12885 -395.12885 1.0694215e-06 -3.4253847e-07 3.5266208e-06 2.4182068e-08 -395.12885 0 60100 -395.12885 -395.12885 4.0354851e-09 5.7817205e-09 7.3815611e-10 5.5865788e-09 -395.12885 0 60200 -395.12885 -395.12885 3.7481607e-09 4.2253724e-09 5.447589e-09 1.5715206e-09 -395.12885 0 60214 -395.12885 -395.12885 -2.9818772e-10 1.177429e-09 -3.7305553e-09 1.6585632e-09 -395.12885 0 Loop time of 1.23749 on 1 procs for 1330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128641699 -395.12885287 -395.12885287 Force two-norm initial, final = 0.193083 5.57405e-12 Force max component initial, final = 0.175542 4.48177e-12 Final line search alpha, max atom move = 1 4.48177e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0816 | 1.0816 | 1.0816 | 0.0 | 87.41 Neigh | 0.022944 | 0.022944 | 0.022944 | 0.0 | 1.85 Comm | 0.03284 | 0.03284 | 0.03284 | 0.0 | 2.65 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.10 Other | | 0.09863 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 53 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 : 60214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60214 -395.11224 -395.11224 6.3899061 -29.872557 -28.367983 77.410258 -395.11224 0 60300 -395.11228 -395.11228 -0.12269506 -0.15182877 -0.52194975 0.30569332 -395.11228 0 60400 -395.11229 -395.11229 0.20904407 0.83158963 0.99778893 -1.2022464 -395.11229 0 60500 -395.11229 -395.11229 0.43306465 0.55179283 0.72395279 0.023448316 -395.11229 0 60600 -395.11229 -395.11229 -0.67063096 -0.83851178 -0.41803938 -0.75534173 -395.11229 0 60700 -395.11229 -395.11229 0.072300556 0.22953167 -0.18015469 0.16752469 -395.11229 0 60800 -395.11229 -395.11229 0.038996562 0.008100402 0.019796542 0.089092741 -395.11229 0 60900 -395.11229 -395.11229 0.024240834 0.015208887 0.0006116682 0.056901948 -395.11229 0 61000 -395.11229 -395.11229 -0.0014743002 0.0011606147 -0.00088247219 -0.0047010431 -395.11229 0 61100 -395.11229 -395.11229 0.00012931406 0.0003794422 -0.00016109864 0.00016959861 -395.11229 0 61200 -395.11229 -395.11229 3.6314013e-06 4.9285449e-06 -2.6896021e-05 3.286168e-05 -395.11229 0 61300 -395.11229 -395.11229 -3.750713e-06 -3.452063e-06 -3.6915169e-06 -4.1085591e-06 -395.11229 0 61400 -395.11229 -395.11229 -4.3402197e-08 1.5075414e-08 -4.5675573e-08 -9.9606434e-08 -395.11229 0 61467 -395.11229 -395.11229 -1.8161374e-09 -2.3491058e-09 -2.8253822e-09 -2.7392439e-10 -395.11229 0 Loop time of 1.15244 on 1 procs for 1253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112242124 -395.112285617 -395.112285617 Force two-norm initial, final = 0.105986 4.80754e-12 Force max component initial, final = 0.0929992 3.3946e-12 Final line search alpha, max atom move = 1 3.3946e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.023 | 1.023 | 1.023 | 0.0 | 88.77 Neigh | 0.0039887 | 0.0039887 | 0.0039887 | 0.0 | 0.35 Comm | 0.029741 | 0.029741 | 0.029741 | 0.0 | 2.58 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0012045 | 0.0012045 | 0.0012045 | 0.0 | 0.10 Other | | 0.09426 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 61467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61467 -395.11422 -395.11422 -60.842757 -62.783833 -119.31451 -0.42992972 -395.11422 0 61500 -395.11432 -395.11432 1.2200538 1.8802178 -0.83120788 2.6111514 -395.11432 0 61600 -395.11432 -395.11432 -0.23585132 -0.083630988 -0.78309623 0.15917327 -395.11432 0 61700 -395.11432 -395.11432 -0.33163287 -0.2949744 -0.35605433 -0.3438699 -395.11432 0 61800 -395.11432 -395.11432 -0.0037937515 0.039898119 -0.074295471 0.023016098 -395.11432 0 61900 -395.11432 -395.11432 -0.00027535086 0.00054780778 -0.01241628 0.011042419 -395.11432 0 62000 -395.11432 -395.11432 -0.015450244 -0.020063223 -0.012478323 -0.013809185 -395.11432 0 62100 -395.11432 -395.11432 0.026235659 0.031999528 0.020873391 0.025834058 -395.11432 0 62200 -395.11432 -395.11432 -0.0014669509 -0.0014631727 -0.0013058089 -0.001631871 -395.11432 0 62300 -395.11432 -395.11432 -3.3515755e-06 -1.1750179e-05 -7.4152204e-07 2.4369743e-06 -395.11432 0 62400 -395.11432 -395.11432 -2.9216459e-08 -4.1526818e-07 5.6638489e-08 2.7098031e-07 -395.11432 0 62426 -395.11432 -395.11432 -8.8839435e-08 -1.0485592e-07 -1.3501168e-07 -2.6650703e-08 -395.11432 0 Loop time of 0.925093 on 1 procs for 959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114222762 -395.114324354 -395.114324354 Force two-norm initial, final = 0.164738 6.35943e-10 Force max component initial, final = 0.143345 1.71964e-10 Final line search alpha, max atom move = 1 1.71964e-10 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81505 | 0.81505 | 0.81505 | 0.0 | 88.10 Neigh | 0.0085747 | 0.0085747 | 0.0085747 | 0.0 | 0.93 Comm | 0.023997 | 0.023997 | 0.023997 | 0.0 | 2.59 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.10 Other | | 0.07631 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 62426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62426 -395.13156 -395.13156 -140.83166 -123.15581 -200.00124 -99.337944 -395.13156 0 62500 -395.13204 -395.13204 1.8706897 1.8519777 0.72748959 3.0326019 -395.13204 0 62600 -395.13204 -395.13204 0.74218108 1.1441072 -0.28820239 1.3706384 -395.13204 0 62700 -395.13204 -395.13204 -0.27783814 -0.55468768 0.15392816 -0.4327549 -395.13204 0 62800 -395.13204 -395.13204 0.048673048 0.061279562 0.023394281 0.061345301 -395.13204 0 62900 -395.13204 -395.13204 -0.026591996 -0.03038198 -0.033575853 -0.015818154 -395.13204 0 63000 -395.13204 -395.13204 -0.00092710603 -0.0010407721 0.00030913968 -0.0020496857 -395.13204 0 63096 -395.13204 -395.13204 1.8976749e-05 7.6203512e-05 -4.0508965e-05 2.1235699e-05 -395.13204 0 Loop time of 0.65799 on 1 procs for 670 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 = -395.131564904 -395.132042019 -395.132042019 Force two-norm initial, final = 0.312051 1.44615e-07 Force max component initial, final = 0.240256 9.1526e-08 Final line search alpha, max atom move = 1 9.1526e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5673 | 0.5673 | 0.5673 | 0.0 | 86.22 Neigh | 0.019065 | 0.019065 | 0.019065 | 0.0 | 2.90 Comm | 0.017783 | 0.017783 | 0.017783 | 0.0 | 2.70 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.10 Other | | 0.05306 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 47 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 : 63096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63096 -395.16015 -395.16015 -233.81951 -214.99909 -257.60789 -228.85156 -395.16015 0 63100 -395.16074 -395.16074 -7.4124005 -348.92815 344.75773 -18.066778 -395.16074 0 63200 -395.16155 -395.16155 11.356576 23.152958 1.617801 9.2989691 -395.16155 0 63300 -395.16156 -395.16156 0.081649148 1.2293737 -0.78177022 -0.20265601 -395.16156 0 63400 -395.16156 -395.16156 -0.151696 0.025429444 -0.14379978 -0.33671766 -395.16156 0 63500 -395.16156 -395.16156 0.21628878 0.33243389 0.060708122 0.25572433 -395.16156 0 63600 -395.16156 -395.16156 0.14533988 0.14636769 0.025857653 0.2637943 -395.16156 0 63700 -395.16156 -395.16156 0.059242674 0.10712839 -0.0098464596 0.080446087 -395.16156 0 63800 -395.16156 -395.16156 0.0097601075 0.026625706 0.0052495432 -0.0025949271 -395.16156 0 63900 -395.16156 -395.16156 0.00047770862 0.0013811776 0.00074712711 -0.0006951789 -395.16156 0 64000 -395.16156 -395.16156 0.00073491762 0.00071472035 0.0014793403 1.0692173e-05 -395.16156 0 64100 -395.16156 -395.16156 0.00034911084 0.00011086773 0.00056194921 0.00037451558 -395.16156 0 64200 -395.16156 -395.16156 -1.7930543e-05 -2.6543831e-05 -3.0031025e-05 2.7832256e-06 -395.16156 0 64300 -395.16156 -395.16156 -2.3325413e-09 -2.8597292e-08 -5.2547109e-08 7.4146777e-08 -395.16156 0 64348 -395.16156 -395.16156 -7.1739865e-09 -3.826048e-09 -5.1602402e-09 -1.2535671e-08 -395.16156 0 Loop time of 1.19911 on 1 procs for 1252 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.160148785 -395.1615598 -395.1615598 Force two-norm initial, final = 0.49734 2.81823e-11 Force max component initial, final = 0.309381 1.50515e-11 Final line search alpha, max atom move = 1 1.50515e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0452 | 1.0452 | 1.0452 | 0.0 | 87.17 Neigh | 0.02368 | 0.02368 | 0.02368 | 0.0 | 1.97 Comm | 0.031861 | 0.031861 | 0.031861 | 0.0 | 2.66 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.02 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.10 Other | | 0.09687 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 64348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64348 -395.19749 -395.19749 -288.6701 -267.44751 -278.6356 -319.92718 -395.19749 0 64400 -395.19941 -395.19941 -3.9605163 13.018598 18.957823 -43.85797 -395.19941 0 64500 -395.19951 -395.19951 0.42219437 -1.1617393 -0.16249107 2.5908135 -395.19951 0 64600 -395.19951 -395.19951 0.76791583 1.0568065 1.4016126 -0.15467154 -395.19951 0 64700 -395.19951 -395.19951 0.12784183 0.54720439 1.0679332 -1.2316121 -395.19951 0 64800 -395.19951 -395.19951 0.013822587 0.023317244 0.016396414 0.0017541023 -395.19951 0 64900 -395.19951 -395.19951 0.0011807374 0.0012434015 0.0010641005 0.0012347101 -395.19951 0 65000 -395.19951 -395.19951 0.00035628998 0.0014190345 -0.0013493171 0.00099915254 -395.19951 0 65100 -395.19951 -395.19951 3.6524976e-06 5.2534945e-06 3.9271757e-06 1.7768227e-06 -395.19951 0 65200 -395.19951 -395.19951 4.1429424e-08 4.7330607e-08 3.6074578e-08 4.0883089e-08 -395.19951 0 65300 -395.19951 -395.19951 -5.2181498e-09 -1.0989696e-08 -1.6139961e-10 -4.5033534e-09 -395.19951 0 65400 -395.19951 -395.19951 3.442163e-10 -5.7138109e-11 2.7863282e-09 -1.6965412e-09 -395.19951 0 65444 -395.19951 -395.19951 -5.4266685e-10 -1.4159663e-09 -3.9991436e-10 1.8788013e-10 -395.19951 0 Loop time of 1.00143 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.197486477 -395.199513886 -395.199513886 Force two-norm initial, final = 0.613986 2.27227e-12 Force max component initial, final = 0.384073 1.69937e-12 Final line search alpha, max atom move = 1 1.69937e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86959 | 0.86959 | 0.86959 | 0.0 | 86.83 Neigh | 0.025954 | 0.025954 | 0.025954 | 0.0 | 2.59 Comm | 0.026454 | 0.026454 | 0.026454 | 0.0 | 2.64 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.10 Other | | 0.07823 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 65444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65444 -395.235 -395.235 -221.44066 -181.56477 -257.95472 -224.80249 -395.235 0 65500 -395.23581 -395.23581 -10.124189 -31.277661 4.5791527 -3.6740573 -395.23581 0 65600 -395.23585 -395.23585 1.9459103 1.5733998 2.3453778 1.9189534 -395.23585 0 65700 -395.23585 -395.23585 -0.15924207 -0.085644288 -0.14739462 -0.24468731 -395.23585 0 65800 -395.23585 -395.23585 0.50978131 0.49121739 0.58293747 0.45518907 -395.23585 0 65900 -395.23585 -395.23585 0.019643508 -0.013529033 0.10120667 -0.028747116 -395.23585 0 66000 -395.23585 -395.23585 -0.00013071808 -0.00042799595 -0.00067644485 0.00071228655 -395.23585 0 66100 -395.23585 -395.23585 -0.0013161478 -0.0015890317 -0.0015795067 -0.00077990509 -395.23585 0 66200 -395.23585 -395.23585 2.355695e-07 -3.2142483e-05 -4.851654e-05 8.1365731e-05 -395.23585 0 66300 -395.23585 -395.23585 -3.2438597e-08 -3.4203552e-08 -2.9182347e-08 -3.3929891e-08 -395.23585 0 66350 -395.23585 -395.23585 -2.8229131e-08 1.4765344e-08 -6.8460675e-08 -3.0992063e-08 -395.23585 0 Loop time of 0.868873 on 1 procs for 906 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 = -395.234996019 -395.23585351 -395.23585351 Force two-norm initial, final = 0.471846 9.41736e-11 Force max component initial, final = 0.309536 8.21366e-11 Final line search alpha, max atom move = 1 8.21366e-11 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75311 | 0.75311 | 0.75311 | 0.0 | 86.68 Neigh | 0.022656 | 0.022656 | 0.022656 | 0.0 | 2.61 Comm | 0.023158 | 0.023158 | 0.023158 | 0.0 | 2.67 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.10 Other | | 0.06892 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 66350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66350 -395.26093 -395.26093 -150.49036 -105.39018 -205.81209 -140.2688 -395.26093 0 66400 -395.26124 -395.26124 -8.3037273 -8.3103323 -12.424285 -4.1765644 -395.26124 0 66500 -395.26125 -395.26125 0.01174042 -0.4039024 0.31483962 0.12428404 -395.26125 0 66600 -395.26125 -395.26125 -0.21942155 -0.070053377 -0.045318576 -0.54289268 -395.26125 0 66700 -395.26125 -395.26125 -0.22271741 -0.24313802 0.063526595 -0.4885408 -395.26125 0 66800 -395.26125 -395.26125 0.018184255 0.052141781 0.019827741 -0.017416759 -395.26125 0 66900 -395.26125 -395.26125 0.0041944101 0.013507829 -0.022388756 0.021464158 -395.26125 0 67000 -395.26125 -395.26125 -0.00079202536 0.017419685 0.0049900145 -0.024785775 -395.26125 0 67094 -395.26125 -395.26125 0.00062785872 -0.0022923807 0.0067077796 -0.0025318228 -395.26125 0 Loop time of 0.705417 on 1 procs for 744 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.260930257 -395.261250442 -395.261250442 Force two-norm initial, final = 0.32795 1.56604e-05 Force max component initial, final = 0.246889 8.04605e-06 Final line search alpha, max atom move = 1 8.04605e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6149 | 0.6149 | 0.6149 | 0.0 | 87.17 Neigh | 0.014505 | 0.014505 | 0.014505 | 0.0 | 2.06 Comm | 0.018629 | 0.018629 | 0.018629 | 0.0 | 2.64 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.10 Other | | 0.05656 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 67094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67094 -395.27295 -395.27295 -81.484831 -18.55089 -145.49335 -80.410258 -395.27295 0 67100 -395.27303 -395.27303 20.755691 21.186285 44.832514 -3.7517257 -395.27303 0 67200 -395.27307 -395.27307 -0.73049476 -0.88031523 -0.61589971 -0.69526934 -395.27307 0 67300 -395.27307 -395.27307 -0.44548521 -0.44793487 -0.43032686 -0.4581939 -395.27307 0 67400 -395.27307 -395.27307 0.27565744 0.57129754 0.42299643 -0.16732164 -395.27307 0 67500 -395.27307 -395.27307 0.00035680178 -0.0083681821 -0.010804384 0.020242971 -395.27307 0 67600 -395.27307 -395.27307 -0.0022635587 0.075410539 0.037291182 -0.1194924 -395.27307 0 67700 -395.27307 -395.27307 0.003874255 -0.0062346539 0.011395706 0.0064617133 -395.27307 0 67800 -395.27307 -395.27307 0.0050840662 0.0049030949 0.0023571208 0.007991983 -395.27307 0 67900 -395.27307 -395.27307 0.00020558168 -0.00018095889 -0.0002033763 0.0010010802 -395.27307 0 68000 -395.27307 -395.27307 2.6627641e-06 3.2155332e-05 2.303372e-06 -2.6470412e-05 -395.27307 0 68100 -395.27307 -395.27307 4.1886924e-08 -3.3221312e-08 1.8833536e-09 1.5699873e-07 -395.27307 0 68125 -395.27307 -395.27307 -5.6390209e-07 -4.9814356e-07 -5.7496761e-07 -6.185951e-07 -395.27307 0 Loop time of 0.954995 on 1 procs for 1031 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 = -395.272948774 -395.273066131 -395.273066131 Force two-norm initial, final = 0.202487 1.18529e-09 Force max component initial, final = 0.174494 7.41839e-10 Final line search alpha, max atom move = 1 7.41839e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84216 | 0.84216 | 0.84216 | 0.0 | 88.18 Neigh | 0.010446 | 0.010446 | 0.010446 | 0.0 | 1.09 Comm | 0.024527 | 0.024527 | 0.024527 | 0.0 | 2.57 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.10 Other | | 0.07667 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 68125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68125 -395.27074 -395.27074 16.547042 120.39607 -86.544146 15.789198 -395.27074 0 68200 -395.27078 -395.27078 2.3088403 3.1632419 2.2314934 1.5317855 -395.27078 0 68300 -395.27078 -395.27078 -0.20883509 -0.48644347 -0.48860503 0.34854322 -395.27078 0 68400 -395.27078 -395.27078 -0.54709745 -0.21953655 -0.93629233 -0.48546346 -395.27078 0 68500 -395.27078 -395.27078 0.08534785 0.0074104777 0.18764135 0.060991723 -395.27078 0 68600 -395.27078 -395.27078 -0.0060925738 0.01739798 -0.0041306192 -0.031545082 -395.27078 0 68700 -395.27078 -395.27078 -0.0014841007 -0.001972993 -0.0014506889 -0.0010286204 -395.27078 0 68800 -395.27078 -395.27078 -0.010210499 -0.012292772 -0.0084570791 -0.0098816462 -395.27078 0 68900 -395.27078 -395.27078 7.7573776e-05 -0.00075433116 -0.0011627396 0.0021497921 -395.27078 0 69000 -395.27078 -395.27078 -3.7929187e-05 -5.7353386e-05 -6.0712208e-05 4.2780346e-06 -395.27078 0 69100 -395.27078 -395.27078 -1.1488809e-07 -6.1597392e-08 -1.3044087e-07 -1.5262599e-07 -395.27078 0 69200 -395.27078 -395.27078 -3.1655948e-09 -8.1360133e-09 1.7725898e-09 -3.133361e-09 -395.27078 0 69300 -395.27078 -395.27078 -4.1056315e-09 -5.2304681e-09 -7.7063083e-09 6.1988202e-10 -395.27078 0 69329 -395.27078 -395.27078 -7.243366e-11 -2.6902129e-10 6.803285e-10 -6.2860819e-10 -395.27078 0 Loop time of 1.10727 on 1 procs for 1204 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 = -395.270738089 -395.270783622 -395.270783622 Force two-norm initial, final = 0.179287 2.8747e-12 Force max component initial, final = 0.144376 8.15986e-13 Final line search alpha, max atom move = 1 8.15986e-13 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98627 | 0.98627 | 0.98627 | 0.0 | 89.07 Neigh | 0.0027297 | 0.0027297 | 0.0027297 | 0.0 | 0.25 Comm | 0.028018 | 0.028018 | 0.028018 | 0.0 | 2.53 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.02 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.10 Other | | 0.08895 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 69329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69329 -395.25252 -395.25252 142.71784 291.3192 -31.128553 167.96288 -395.25252 0 69400 -395.253 -395.253 -3.9510346 8.3212085 0.1020126 -20.276325 -395.253 0 69500 -395.25301 -395.25301 0.83535859 0.73258163 0.16984657 1.6036476 -395.25301 0 69600 -395.25301 -395.25301 -5.0127355 -4.9643856 -3.7210394 -6.3527815 -395.25301 0 69700 -395.25301 -395.25301 0.008402259 0.003137044 -0.0030597996 0.025129533 -395.25301 0 69745 -395.25301 -395.25301 0.013816528 0.024956681 0.0074593751 0.0090335272 -395.25301 0 Loop time of 0.43008 on 1 procs for 416 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 = -395.252522571 -395.253013049 -395.253013049 Force two-norm initial, final = 0.409345 4.3401e-05 Force max component initial, final = 0.349351 2.99253e-05 Final line search alpha, max atom move = 1 2.99253e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35376 | 0.35376 | 0.35376 | 0.0 | 82.25 Neigh | 0.031084 | 0.031084 | 0.031084 | 0.0 | 7.23 Comm | 0.012342 | 0.012342 | 0.012342 | 0.0 | 2.87 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.09 Other | | 0.03243 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 69745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69745 -395.21558 -395.21558 271.48891 457.88882 17.700637 338.87726 -395.21558 0 69800 -395.2172 -395.2172 -1.8957489 13.010182 -16.858354 -1.8390749 -395.2172 0 69900 -395.21727 -395.21727 -1.3959506 1.7956547 -3.8981452 -2.0853614 -395.21727 0 70000 -395.21727 -395.21727 -0.14028045 -0.62113527 -0.31475322 0.51504714 -395.21727 0 70100 -395.21727 -395.21727 0.26819337 1.3341961 -0.54261276 0.01299678 -395.21727 0 70200 -395.21727 -395.21727 -0.072374749 0.049998157 -0.12581575 -0.14130666 -395.21727 0 70300 -395.21727 -395.21727 -0.069861327 -0.023676415 -0.062697311 -0.12321026 -395.21727 0 70400 -395.21727 -395.21727 -0.089578501 -0.10943839 -0.022263261 -0.13703385 -395.21727 0 70500 -395.21727 -395.21727 -0.015559927 0.017702188 -0.019377123 -0.045004847 -395.21727 0 70600 -395.21727 -395.21727 -0.016956462 0.0071967267 -0.036158652 -0.02190746 -395.21727 0 70700 -395.21727 -395.21727 -0.0020604659 -0.0016436314 -0.0019624639 -0.0025753022 -395.21727 0 70800 -395.21727 -395.21727 0.00024014746 0.0036514668 -0.0065106938 0.0035796694 -395.21727 0 70900 -395.21727 -395.21727 6.079129e-05 8.0843308e-05 5.5632867e-05 4.5897695e-05 -395.21727 0 71000 -395.21727 -395.21727 2.0919174e-07 -5.3201182e-07 6.9517763e-07 4.644094e-07 -395.21727 0 71100 -395.21727 -395.21727 5.6622984e-10 8.6062204e-10 1.4913382e-09 -6.532707e-10 -395.21727 0 71107 -395.21727 -395.21727 -1.0693475e-08 -1.9780337e-08 2.5894067e-08 -3.8194155e-08 -395.21727 0 Loop time of 1.30832 on 1 procs for 1362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.215584286 -395.21726628 -395.21726628 Force two-norm initial, final = 0.693867 6.03171e-11 Force max component initial, final = 0.549213 4.58192e-11 Final line search alpha, max atom move = 1 4.58192e-11 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 86.32 Neigh | 0.039932 | 0.039932 | 0.039932 | 0.0 | 3.05 Comm | 0.034895 | 0.034895 | 0.034895 | 0.0 | 2.67 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.04 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.09 Other | | 0.1024 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 95 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 : 71107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71107 -395.16027 -395.16027 325.76305 480.0208 49.382519 447.88582 -395.16027 0 71200 -395.16315 -395.16315 -0.73462775 -2.4244377 -0.79063704 1.0111915 -395.16315 0 71300 -395.16316 -395.16316 -0.053643039 0.27420344 0.02421301 -0.45934556 -395.16316 0 71400 -395.16316 -395.16316 0.66223772 -0.38143993 0.083056564 2.2850965 -395.16316 0 71500 -395.16316 -395.16316 -0.0918149 0.0068983653 -0.11202671 -0.17031635 -395.16316 0 71600 -395.16316 -395.16316 -0.01025772 0.034673165 0.016571896 -0.082018221 -395.16316 0 71700 -395.16316 -395.16316 -0.0056191271 0.01030543 -0.015095086 -0.012067725 -395.16316 0 71800 -395.16316 -395.16316 -0.0062743549 -0.010877226 -0.0040139855 -0.0039318531 -395.16316 0 71900 -395.16316 -395.16316 -0.002709599 -0.0049109718 -0.0012919049 -0.0019259204 -395.16316 0 72000 -395.16316 -395.16316 -4.3542977e-06 -1.8135835e-06 -4.028251e-06 -7.2210586e-06 -395.16316 0 72100 -395.16316 -395.16316 -3.4418132e-08 2.7622211e-07 -1.9255365e-07 -1.8692286e-07 -395.16316 0 72200 -395.16316 -395.16316 1.7009316e-08 1.3464845e-08 7.1561072e-09 3.0406997e-08 -395.16316 0 72218 -395.16316 -395.16316 4.5301732e-09 1.8162215e-09 5.8205089e-09 5.9537891e-09 -395.16316 0 Loop time of 1.06277 on 1 procs for 1111 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.160272343 -395.163160713 -395.163160713 Force two-norm initial, final = 0.806061 1.31163e-11 Force max component initial, final = 0.575969 7.14518e-12 Final line search alpha, max atom move = 1 7.14518e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91141 | 0.91141 | 0.91141 | 0.0 | 85.76 Neigh | 0.03885 | 0.03885 | 0.03885 | 0.0 | 3.66 Comm | 0.029132 | 0.029132 | 0.029132 | 0.0 | 2.74 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.10 Other | | 0.08215 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 88 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 : 72218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72218 -395.09215 -395.09215 308.47245 337.90783 78.296626 509.21289 -395.09215 0 72300 -395.09638 -395.09638 12.981634 17.514088 12.001442 9.4293701 -395.09638 0 72400 -395.09643 -395.09643 -1.8358404 -0.49693268 -5.4310781 0.42048945 -395.09643 0 72500 -395.09643 -395.09643 0.18684166 -1.2419475 1.9203597 -0.11788726 -395.09643 0 72600 -395.09643 -395.09643 0.036949143 0.039841186 0.036469795 0.034536448 -395.09643 0 72700 -395.09643 -395.09643 -0.015470747 -0.038012835 -0.030811875 0.022412469 -395.09643 0 72800 -395.09643 -395.09643 -0.023164041 -0.022275062 -0.04130423 -0.0059128306 -395.09643 0 72900 -395.09643 -395.09643 -0.0059740234 -0.016206082 -3.0057571e-05 -0.0016859309 -395.09643 0 73000 -395.09643 -395.09643 9.2363968e-05 -8.5044026e-06 7.7508308e-05 0.000208088 -395.09643 0 73100 -395.09643 -395.09643 2.1433789e-06 4.8877735e-05 -4.2393545e-05 -5.4053218e-08 -395.09643 0 73200 -395.09643 -395.09643 4.7664988e-08 -2.2493406e-07 1.0466337e-08 3.5746269e-07 -395.09643 0 73281 -395.09643 -395.09643 9.2993381e-09 4.0396475e-09 4.7455304e-09 1.9112836e-08 -395.09643 0 Loop time of 1.03106 on 1 procs for 1063 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.092148881 -395.096433025 -395.096433025 Force two-norm initial, final = 0.763174 2.48345e-11 Force max component initial, final = 0.611276 2.29449e-11 Final line search alpha, max atom move = 1 2.29449e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89292 | 0.89292 | 0.89292 | 0.0 | 86.60 Neigh | 0.027429 | 0.027429 | 0.027429 | 0.0 | 2.66 Comm | 0.027775 | 0.027775 | 0.027775 | 0.0 | 2.69 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.00098753 | 0.00098753 | 0.00098753 | 0.0 | 0.10 Other | | 0.08173 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 73281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73281 -395.0221 -395.0221 275.47321 137.40887 122.94786 566.06291 -395.0221 0 73300 -395.02777 -395.02777 -45.485646 -84.70337 -29.038379 -22.715188 -395.02777 0 73400 -395.02861 -395.02861 -18.142252 -33.141636 -30.731275 9.4461561 -395.02861 0 73500 -395.02863 -395.02863 -2.5914153 -3.1239598 -3.3112618 -1.3390241 -395.02863 0 73600 -395.02863 -395.02863 -1.3281618 -1.2290834 -1.2972201 -1.4581818 -395.02863 0 73700 -395.02863 -395.02863 0.2280118 0.42341285 0.30411825 -0.043495697 -395.02863 0 73800 -395.02863 -395.02863 -0.2155285 -0.30419591 -0.2786019 -0.063787685 -395.02863 0 73900 -395.02863 -395.02863 -0.032071421 -0.026285323 -0.028842589 -0.041086352 -395.02863 0 74000 -395.02863 -395.02863 0.0054287489 0.0053097847 0.0055728069 0.005403655 -395.02863 0 74100 -395.02863 -395.02863 2.4783727e-05 -7.8289639e-05 -0.00033099553 0.00048363636 -395.02863 0 74200 -395.02863 -395.02863 -9.8935564e-05 -0.00013035642 -7.5083932e-05 -9.136634e-05 -395.02863 0 74256 -395.02863 -395.02863 5.2979805e-06 3.9513774e-05 4.0752503e-06 -2.7695083e-05 -395.02863 0 Loop time of 0.948934 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.02209866 -395.028634645 -395.028634645 Force two-norm initial, final = 0.746884 6.69535e-08 Force max component initial, final = 0.679857 4.74904e-08 Final line search alpha, max atom move = 1 4.74904e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80292 | 0.80292 | 0.80292 | 0.0 | 84.61 Neigh | 0.046135 | 0.046135 | 0.046135 | 0.0 | 4.86 Comm | 0.026073 | 0.026073 | 0.026073 | 0.0 | 2.75 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.09 Other | | 0.07273 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 111 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 : 74256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74256 -394.96058 -394.96058 159.79866 -104.07743 127.97156 455.50186 -394.96058 0 74300 -394.96513 -394.96513 -4.1266866 -4.1330272 0.00021808683 -8.2472508 -394.96513 0 74400 -394.96538 -394.96538 2.304496 2.6991938 0.65572924 3.5585648 -394.96538 0 74500 -394.96538 -394.96538 -0.91911646 -0.018725213 -2.3567844 -0.38183973 -394.96538 0 74600 -394.96538 -394.96538 -0.56784126 -1.0962512 -0.87835521 0.27108265 -394.96538 0 74700 -394.96538 -394.96538 0.05385813 0.0040549613 0.10056202 0.056957412 -394.96538 0 74800 -394.96538 -394.96538 0.00021588919 -0.019452554 0.033806628 -0.013706407 -394.96538 0 74900 -394.96538 -394.96538 0.0069952098 0.0060770017 0.0099626263 0.0049460015 -394.96538 0 75000 -394.96538 -394.96538 0.00034438015 1.7339006e-05 -0.00057018633 0.0015859878 -394.96538 0 75068 -394.96538 -394.96538 6.3499072e-07 6.0674582e-06 -2.1190456e-06 -2.0434405e-06 -394.96538 0 Loop time of 0.809761 on 1 procs for 812 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 = -394.960578821 -394.965383858 -394.965383858 Force two-norm initial, final = 0.612425 8.13641e-09 Force max component initial, final = 0.547388 7.29697e-09 Final line search alpha, max atom move = 1 7.29697e-09 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68489 | 0.68489 | 0.68489 | 0.0 | 84.58 Neigh | 0.039021 | 0.039021 | 0.039021 | 0.0 | 4.82 Comm | 0.022089 | 0.022089 | 0.022089 | 0.0 | 2.73 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00074625 | 0.00074625 | 0.00074625 | 0.0 | 0.09 Other | | 0.06284 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3633 ave 3633 max 3633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 75068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75068 -394.90008 -394.90008 50.449839 -252.87483 102.3506 301.87375 -394.90008 0 75100 -394.90254 -394.90254 7.0083361 -14.05394 24.854884 10.224065 -394.90254 0 75200 -394.9027 -394.9027 -0.60940514 -1.0956654 -0.07821763 -0.65433234 -394.9027 0 75300 -394.90271 -394.90271 -0.14655191 0.053996712 -0.23073221 -0.26292023 -394.90271 0 75400 -394.90271 -394.90271 -0.093389847 -0.094732168 -0.062768808 -0.12266857 -394.90271 0 75500 -394.90271 -394.90271 0.0040516793 0.0068662008 0.0019188328 0.0033700042 -394.90271 0 75600 -394.90271 -394.90271 0.013370724 0.016674219 0.01103396 0.012403992 -394.90271 0 75700 -394.90271 -394.90271 -0.00044572309 -0.0015914086 0.00083712572 -0.00058288641 -394.90271 0 75800 -394.90271 -394.90271 7.5230354e-06 5.1619758e-05 -3.1865025e-05 2.8143736e-06 -394.90271 0 75895 -394.90271 -394.90271 1.4067035e-09 -1.5099009e-09 -1.4035981e-10 5.8703711e-09 -394.90271 0 Loop time of 0.811424 on 1 procs for 827 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.900079242 -394.902711168 -394.902711168 Force two-norm initial, final = 0.510892 2.27761e-11 Force max component initial, final = 0.362902 7.05552e-12 Final line search alpha, max atom move = 1 7.05552e-12 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69292 | 0.69292 | 0.69292 | 0.0 | 85.40 Neigh | 0.033704 | 0.033704 | 0.033704 | 0.0 | 4.15 Comm | 0.022113 | 0.022113 | 0.022113 | 0.0 | 2.73 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00077152 | 0.00077152 | 0.00077152 | 0.0 | 0.10 Other | | 0.06176 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 88 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 : 75895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75895 -394.83987 -394.83987 71.946813 -175.70534 89.842232 301.70355 -394.83987 0 75900 -394.84154 -394.84154 -604.14249 -839.33591 -486.54585 -486.54571 -394.84154 0 76000 -394.84253 -394.84253 -3.0635078 -1.049393 -4.7111065 -3.430024 -394.84253 0 76100 -394.84255 -394.84255 0.49669042 2.1227038 -0.092750782 -0.53988178 -394.84255 0 76200 -394.84255 -394.84255 0.03489974 0.023296972 0.043968676 0.037433574 -394.84255 0 76300 -394.84255 -394.84255 0.077670923 -0.12786423 0.17176101 0.18911599 -394.84255 0 76400 -394.84255 -394.84255 0.0043176687 0.018955601 -0.0079527701 0.0019501749 -394.84255 0 76500 -394.84255 -394.84255 1.1202681e-05 -1.0953283e-05 8.331439e-05 -3.8753064e-05 -394.84255 0 76600 -394.84255 -394.84255 1.4167475e-07 -6.9267423e-07 1.5906814e-06 -4.7298287e-07 -394.84255 0 76700 -394.84255 -394.84255 -5.0142173e-10 -9.9117681e-09 -4.3450413e-09 1.2752544e-08 -394.84255 0 76772 -394.84255 -394.84255 -4.5293245e-09 -6.6842511e-09 -1.6226136e-09 -5.2811089e-09 -394.84255 0 Loop time of 0.862043 on 1 procs for 877 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 = -394.83987254 -394.842547977 -394.842547977 Force two-norm initial, final = 0.458921 1.15523e-11 Force max component initial, final = 0.36276 8.04136e-12 Final line search alpha, max atom move = 1 8.04136e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73914 | 0.73914 | 0.73914 | 0.0 | 85.74 Neigh | 0.032479 | 0.032479 | 0.032479 | 0.0 | 3.77 Comm | 0.023208 | 0.023208 | 0.023208 | 0.0 | 2.69 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.09 Other | | 0.06623 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 76772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76772 -394.78673 -394.78673 113.97021 -76.612193 82.641022 335.8818 -394.78673 0 76800 -394.78949 -394.78949 4.4811692 -4.953598 10.527013 7.8700925 -394.78949 0 76900 -394.78973 -394.78973 -0.17415278 1.4964937 -1.2420255 -0.77692648 -394.78973 0 77000 -394.78974 -394.78974 -0.061346288 0.026389432 -0.11328938 -0.097138915 -394.78974 0 77100 -394.78974 -394.78974 0.16036648 0.23244973 0.013322339 0.23532737 -394.78974 0 77200 -394.78974 -394.78974 0.022136711 0.040933 0.028348636 -0.0028715035 -394.78974 0 77300 -394.78974 -394.78974 0.076944345 0.073686094 0.13960749 0.017539455 -394.78974 0 77400 -394.78974 -394.78974 0.0062176659 -0.010618818 -0.0088945927 0.038166408 -394.78974 0 77500 -394.78974 -394.78974 0.0023220356 0.00085440066 0.0053809414 0.00073076478 -394.78974 0 77600 -394.78974 -394.78974 -5.8989384e-05 2.3140719e-07 -6.5450825e-05 -0.00011174873 -394.78974 0 77700 -394.78974 -394.78974 2.45689e-06 4.3037569e-06 7.9377199e-06 -4.8708069e-06 -394.78974 0 77800 -394.78974 -394.78974 1.4506547e-07 1.1486812e-07 1.4909728e-07 1.7123102e-07 -394.78974 0 77841 -394.78974 -394.78974 1.6694336e-07 2.2601626e-07 3.0972486e-08 2.4384135e-07 -394.78974 0 Loop time of 1.05887 on 1 procs for 1069 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.786729469 -394.789736873 -394.789736873 Force two-norm initial, final = 0.454503 4.03546e-10 Force max component initial, final = 0.403943 2.93233e-10 Final line search alpha, max atom move = 1 2.93233e-10 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90781 | 0.90781 | 0.90781 | 0.0 | 85.73 Neigh | 0.039805 | 0.039805 | 0.039805 | 0.0 | 3.76 Comm | 0.028364 | 0.028364 | 0.028364 | 0.0 | 2.68 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.09 Other | | 0.08169 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 77841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77841 -394.74387 -394.74387 142.23395 -11.413711 72.439303 365.67625 -394.74387 0 77900 -394.74685 -394.74685 2.5338195 -3.8727476 9.327097 2.1471092 -394.74685 0 78000 -394.74697 -394.74697 1.398341 -8.1869942 7.4530063 4.929011 -394.74697 0 78100 -394.74697 -394.74697 -0.41461746 0.014339709 -0.67638774 -0.58180433 -394.74697 0 78200 -394.74697 -394.74697 -0.12426599 -0.10735807 -0.11314969 -0.1522902 -394.74697 0 78300 -394.74697 -394.74697 -0.055302055 -0.18819223 0.025955443 -0.0036693731 -394.74697 0 78400 -394.74697 -394.74697 -0.0037003883 0.011211339 -0.017784569 -0.0045279352 -394.74697 0 78500 -394.74697 -394.74697 -0.0040070044 -0.0069907072 0.0037582257 -0.0087885318 -394.74697 0 78600 -394.74697 -394.74697 0.0058168354 0.02444392 -0.019269685 0.012276271 -394.74697 0 78643 -394.74697 -394.74697 -0.0001528199 -7.1418017e-05 -2.7319365e-05 -0.00035972233 -394.74697 0 Loop time of 0.799836 on 1 procs for 802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.743868846 -394.746971174 -394.746971174 Force two-norm initial, final = 0.475409 1.98988e-06 Force max component initial, final = 0.439898 4.32722e-07 Final line search alpha, max atom move = 1 4.32722e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68826 | 0.68826 | 0.68826 | 0.0 | 86.05 Neigh | 0.026643 | 0.026643 | 0.026643 | 0.0 | 3.33 Comm | 0.021169 | 0.021169 | 0.021169 | 0.0 | 2.65 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00075555 | 0.00075555 | 0.00075555 | 0.0 | 0.09 Other | | 0.06283 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 78643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78643 -394.71219 -394.71219 155.34754 28.769114 54.782554 382.49094 -394.71219 0 78700 -394.71494 -394.71494 4.2059028 1.3729302 2.8738093 8.370969 -394.71494 0 78800 -394.71503 -394.71503 0.33874453 0.11837684 0.46802638 0.42983035 -394.71503 0 78900 -394.71503 -394.71503 1.1482566 2.451851 -1.3018216 2.2947403 -394.71503 0 79000 -394.71503 -394.71503 -0.34475296 -0.49869372 0.03106112 -0.56662629 -394.71503 0 79100 -394.71503 -394.71503 -0.12825117 -0.11095811 -0.059456712 -0.21433869 -394.71503 0 79200 -394.71503 -394.71503 -0.016883422 -0.02889025 -0.013358737 -0.0084012796 -394.71503 0 79206 -394.71503 -394.71503 -0.016661884 -0.0052896373 -0.04840366 0.0037076464 -394.71503 0 Loop time of 0.544259 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 = -394.712191058 -394.715026579 -394.715026579 Force two-norm initial, final = 0.4885 6.08699e-05 Force max component initial, final = 0.460272 5.82643e-05 Final line search alpha, max atom move = 1 5.82643e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44933 | 0.44933 | 0.44933 | 0.0 | 82.56 Neigh | 0.039238 | 0.039238 | 0.039238 | 0.0 | 7.21 Comm | 0.015262 | 0.015262 | 0.015262 | 0.0 | 2.80 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.02 Modify | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.09 Other | | 0.03983 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 79206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79206 -394.69103 -394.69103 151.1133 48.637603 29.869464 374.83282 -394.69103 0 79300 -394.69325 -394.69325 5.453581 -2.5997788 14.175738 4.7847834 -394.69325 0 79400 -394.69326 -394.69326 -0.11723081 -0.13204904 -0.076679178 -0.14296423 -394.69326 0 79500 -394.69326 -394.69326 0.033479064 0.10099488 -0.24803026 0.24747258 -394.69326 0 79600 -394.69326 -394.69326 0.018277497 0.059249862 -0.021605318 0.017187947 -394.69326 0 79700 -394.69326 -394.69326 -0.024783214 -0.022777942 -0.031899719 -0.019671981 -394.69326 0 79776 -394.69326 -394.69326 -0.0030762846 0.0021689258 -0.0028544701 -0.0085433095 -394.69326 0 Loop time of 0.57019 on 1 procs for 570 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 = -394.691033745 -394.693263386 -394.693263386 Force two-norm initial, final = 0.473037 1.66799e-05 Force max component initial, final = 0.451207 1.02835e-05 Final line search alpha, max atom move = 1 1.02835e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47455 | 0.47455 | 0.47455 | 0.0 | 83.23 Neigh | 0.03617 | 0.03617 | 0.03617 | 0.0 | 6.34 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 2.77 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.09 Other | | 0.04307 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 88 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 : 79776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79776 -394.67852 -394.67852 121.47376 42.209509 0.94960706 321.26216 -394.67852 0 79800 -394.67975 -394.67975 8.5198302 10.593179 7.2084823 7.7578295 -394.67975 0 79900 -394.6799 -394.6799 0.99318246 1.0453115 0.94038712 0.99384871 -394.6799 0 80000 -394.6799 -394.6799 0.19177805 0.32761873 -0.031785484 0.27950089 -394.6799 0 80100 -394.67991 -394.67991 -0.047905842 -0.1557454 0.13501714 -0.12298927 -394.67991 0 80200 -394.67991 -394.67991 -0.0075654935 -0.010314805 -0.0033354324 -0.0090462433 -394.67991 0 80300 -394.67991 -394.67991 -8.3237473e-05 0.00033660306 -0.00038294591 -0.00020336957 -394.67991 0 80391 -394.67991 -394.67991 9.3100235e-05 0.00030832469 2.3396775e-05 -5.2420761e-05 -394.67991 0 Loop time of 0.581012 on 1 procs for 615 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.678517525 -394.679905057 -394.679905057 Force two-norm initial, final = 0.401584 4.50519e-07 Force max component initial, final = 0.38684 3.71351e-07 Final line search alpha, max atom move = 1 3.71351e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49161 | 0.49161 | 0.49161 | 0.0 | 84.61 Neigh | 0.02897 | 0.02897 | 0.02897 | 0.0 | 4.99 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 2.74 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.03 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.09 Other | | 0.04386 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3649 ave 3649 max 3649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 80391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80391 -394.67193 -394.67193 70.250175 14.542616 -25.485232 221.69314 -394.67193 0 80400 -394.67234 -394.67234 -31.668559 -34.05679 -42.299008 -18.649878 -394.67234 0 80500 -394.67254 -394.67254 0.98125538 0.72795345 1.2459285 0.96988417 -394.67254 0 80600 -394.67254 -394.67254 -0.36250132 -0.34665038 0.10051358 -0.84136716 -394.67254 0 80700 -394.67254 -394.67254 -0.29888119 -0.59065805 -0.069099657 -0.23688585 -394.67254 0 80800 -394.67254 -394.67254 0.06210631 0.050273608 0.24538221 -0.10933689 -394.67254 0 80900 -394.67254 -394.67254 0.062341231 0.18018684 0.046621936 -0.03978508 -394.67254 0 81000 -394.67254 -394.67254 -0.061819208 -0.21069444 -0.11832199 0.1435588 -394.67254 0 81100 -394.67254 -394.67254 -0.010652011 -0.064329697 -0.0092212755 0.041594938 -394.67254 0 81200 -394.67254 -394.67254 8.7332613e-05 0.00020262355 3.8734046e-05 2.0640245e-05 -394.67254 0 81300 -394.67254 -394.67254 7.2980031e-06 -5.4156473e-05 3.7876969e-05 3.8173512e-05 -394.67254 0 81315 -394.67254 -394.67254 -1.7008713e-05 -1.2248066e-05 -3.141914e-05 -7.358933e-06 -394.67254 0 Loop time of 0.848274 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 = -394.671932986 -394.672540489 -394.672540489 Force two-norm initial, final = 0.276368 7.01839e-08 Force max component initial, final = 0.267009 3.78493e-08 Final line search alpha, max atom move = 1 3.78493e-08 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7424 | 0.7424 | 0.7424 | 0.0 | 87.52 Neigh | 0.016603 | 0.016603 | 0.016603 | 0.0 | 1.96 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 2.61 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00081944 | 0.00081944 | 0.00081944 | 0.0 | 0.10 Other | | 0.06615 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 81315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81315 -394.66901 -394.66901 26.825384 4.6096918 -38.094112 113.96057 -394.66901 0 81400 -394.66917 -394.66917 -5.2844759 -4.4448525 -7.0447751 -4.3637999 -394.66917 0 81500 -394.66917 -394.66917 0.76388383 1.2294913 0.59880589 0.46335434 -394.66917 0 81600 -394.66917 -394.66917 0.49248823 0.28030646 0.55304922 0.64410902 -394.66917 0 81700 -394.66917 -394.66917 -0.039777104 0.070156983 -0.032594989 -0.15689331 -394.66917 0 81800 -394.66917 -394.66917 0.15440157 -0.17689883 0.51476028 0.12534327 -394.66917 0 81900 -394.66917 -394.66917 -0.073841569 -0.12354078 -0.085333145 -0.012650787 -394.66917 0 82000 -394.66917 -394.66917 0.000532137 0.0022761363 -0.0010331777 0.00035345239 -394.66917 0 82100 -394.66917 -394.66917 0.00010780926 -0.00021982257 -0.00097613564 0.001519386 -394.66917 0 82146 -394.66917 -394.66917 -1.9178316e-05 -1.7545112e-05 -3.5104666e-05 -4.8851712e-06 -394.66917 0 Loop time of 0.755237 on 1 procs for 831 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 = -394.669013451 -394.669174388 -394.669174388 Force two-norm initial, final = 0.148224 5.39976e-08 Force max component initial, final = 0.137274 4.22912e-08 Final line search alpha, max atom move = 1 4.22912e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6614 | 0.6614 | 0.6614 | 0.0 | 87.57 Neigh | 0.014352 | 0.014352 | 0.014352 | 0.0 | 1.90 Comm | 0.019782 | 0.019782 | 0.019782 | 0.0 | 2.62 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.09 Other | | 0.05885 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 36 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 : 82146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82146 -394.66872 -394.66872 3.2571559 28.187996 -34.645992 16.229464 -394.66872 0 82200 -394.66874 -394.66874 -0.66120333 -0.90331331 0.21155169 -1.2918484 -394.66874 0 82300 -394.66874 -394.66874 -1.7288099 -1.4181135 -1.9834507 -1.7848656 -394.66874 0 82400 -394.66874 -394.66874 0.14683223 0.70580021 0.43528227 -0.70058578 -394.66874 0 82500 -394.66874 -394.66874 -0.04126451 -0.054557611 -0.012831654 -0.056404265 -394.66874 0 82600 -394.66874 -394.66874 0.011605503 0.0051217032 0.027001197 0.0026936085 -394.66874 0 82700 -394.66874 -394.66874 0.0016159726 0.0010445358 0.0042738234 -0.00047044155 -394.66874 0 82800 -394.66874 -394.66874 0.00027261801 0.00024771346 0.00051854253 5.1598046e-05 -394.66874 0 82900 -394.66874 -394.66874 -4.2761095e-06 -1.6099631e-05 -1.7893176e-05 2.1164479e-05 -394.66874 0 83000 -394.66874 -394.66874 1.8635522e-07 4.1010651e-08 9.2154041e-07 -4.0348541e-07 -394.66874 0 83042 -394.66874 -394.66874 9.5218431e-11 -4.4707473e-09 2.3211516e-09 2.435251e-09 -394.66874 0 Loop time of 0.850281 on 1 procs for 896 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 = -394.668723701 -394.668738194 -394.668738194 Force two-norm initial, final = 0.057864 9.31334e-12 Force max component initial, final = 0.0417359 5.38542e-12 Final line search alpha, max atom move = 1 5.38542e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75459 | 0.75459 | 0.75459 | 0.0 | 88.75 Neigh | 0.0028536 | 0.0028536 | 0.0028536 | 0.0 | 0.34 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 2.56 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00086212 | 0.00086212 | 0.00086212 | 0.0 | 0.10 Other | | 0.06998 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 83042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83042 -394.67116 -394.67116 -17.670605 56.33206 -27.662138 -81.681736 -394.67116 0 83100 -394.67125 -394.67125 1.1834997 2.690925 -2.0290684 2.8886424 -394.67125 0 83200 -394.67125 -394.67125 -0.045277598 -0.055495946 -0.068185111 -0.012151738 -394.67125 0 83300 -394.67125 -394.67125 0.32859886 0.87654868 -0.13792332 0.24717123 -394.67125 0 83400 -394.67125 -394.67125 0.0016911485 0.003566493 0.0028736378 -0.0013666853 -394.67125 0 83500 -394.67125 -394.67125 5.3069159e-05 0.00013159396 0.0001976501 -0.00017003658 -394.67125 0 83600 -394.67125 -394.67125 1.5601582e-05 6.2402562e-05 2.1331761e-05 -3.6929578e-05 -394.67125 0 83700 -394.67125 -394.67125 1.6821273e-06 3.2981322e-06 -5.9208469e-07 2.3403343e-06 -394.67125 0 83800 -394.67125 -394.67125 2.6453383e-07 2.5413223e-07 2.7572261e-07 2.6374665e-07 -394.67125 0 83900 -394.67125 -394.67125 3.1351615e-09 3.2493292e-09 2.9099974e-09 3.246158e-09 -394.67125 0 83963 -394.67125 -394.67125 8.6747368e-10 3.271004e-09 -1.0736725e-09 4.050896e-10 -394.67125 0 Loop time of 0.860715 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 = -394.671161401 -394.671252875 -394.671252875 Force two-norm initial, final = 0.126059 4.97112e-12 Force max component initial, final = 0.0983975 3.93986e-12 Final line search alpha, max atom move = 1 3.93986e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76204 | 0.76204 | 0.76204 | 0.0 | 88.54 Neigh | 0.0058968 | 0.0058968 | 0.0058968 | 0.0 | 0.69 Comm | 0.022309 | 0.022309 | 0.022309 | 0.0 | 2.59 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.10 Other | | 0.06945 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 83963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83963 -394.67745 -394.67745 -55.800398 54.728168 -31.668088 -190.46127 -394.67745 0 84000 -394.67785 -394.67785 -24.379966 -48.576 1.1358711 -25.699769 -394.67785 0 84100 -394.6779 -394.6779 0.062265886 0.20227325 -0.069503291 0.054027701 -394.6779 0 84200 -394.6779 -394.6779 0.1991514 0.46018571 0.17379977 -0.03653128 -394.6779 0 84300 -394.6779 -394.6779 -0.03488492 -0.036876434 -0.038972122 -0.028806204 -394.6779 0 84400 -394.6779 -394.6779 0.026450421 0.025375848 0.027968825 0.02600659 -394.6779 0 84500 -394.6779 -394.6779 -0.0057039819 0.0073627588 -0.0046151881 -0.019859517 -394.6779 0 84600 -394.6779 -394.6779 0.00065379584 0.0015239926 0.00086692533 -0.00042953036 -394.6779 0 84700 -394.6779 -394.6779 -0.00027872555 -0.00033384902 -0.00017858058 -0.00032374705 -394.6779 0 84800 -394.6779 -394.6779 -8.5678449e-09 -9.6216322e-09 -2.3312606e-09 -1.3750642e-08 -394.6779 0 84900 -394.6779 -394.6779 1.5371926e-09 -2.0375132e-10 -1.4062905e-09 6.2216197e-09 -394.6779 0 84948 -394.6779 -394.6779 3.7338501e-10 7.2442008e-11 -2.026622e-09 3.074335e-09 -394.6779 0 Loop time of 0.922584 on 1 procs for 985 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 = -394.677447924 -394.677898992 -394.677898992 Force two-norm initial, final = 0.246706 5.93935e-12 Force max component initial, final = 0.229429 3.70369e-12 Final line search alpha, max atom move = 1 3.70369e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8085 | 0.8085 | 0.8085 | 0.0 | 87.63 Neigh | 0.015592 | 0.015592 | 0.015592 | 0.0 | 1.69 Comm | 0.023918 | 0.023918 | 0.023918 | 0.0 | 2.59 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00089288 | 0.00089288 | 0.00089288 | 0.0 | 0.10 Other | | 0.0735 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 84948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84948 -394.68972 -394.68972 -115.26955 17.40931 -50.943392 -312.27457 -394.68972 0 85000 -394.69091 -394.69091 -6.7242786 -13.478157 -13.436681 6.7420028 -394.69091 0 85100 -394.69097 -394.69097 -1.2132141 -2.7516716 -0.92912986 0.041159212 -394.69097 0 85200 -394.69097 -394.69097 -1.0588589 -1.3494956 -1.239492 -0.58758921 -394.69097 0 85300 -394.69097 -394.69097 0.016855667 0.0074989732 0.010017678 0.033050349 -394.69097 0 85400 -394.69097 -394.69097 0.0049888672 0.036021576 0.043182951 -0.064237925 -394.69097 0 85445 -394.69097 -394.69097 -0.0021027626 -0.0089851145 -0.0052667617 0.0079435885 -394.69097 0 Loop time of 0.489026 on 1 procs for 497 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 = -394.689721948 -394.690967343 -394.690967343 Force two-norm initial, final = 0.390056 2.86144e-05 Force max component initial, final = 0.376122 1.08187e-05 Final line search alpha, max atom move = 1 1.08187e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4101 | 0.4101 | 0.4101 | 0.0 | 83.86 Neigh | 0.027064 | 0.027064 | 0.027064 | 0.0 | 5.53 Comm | 0.01361 | 0.01361 | 0.01361 | 0.0 | 2.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.10 Other | | 0.03767 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 85445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85445 -394.71152 -394.71152 -177.39994 -24.862869 -76.183282 -431.15368 -394.71152 0 85500 -394.71382 -394.71382 -9.3981324 1.946255 -24.525031 -5.6156215 -394.71382 0 85600 -394.71399 -394.71399 -0.28944618 -1.1372265 0.32175928 -0.052871285 -394.71399 0 85700 -394.714 -394.714 1.2670078 2.1834838 -0.59447165 2.2120113 -394.714 0 85800 -394.714 -394.714 0.21654213 -0.19079751 -0.23124391 1.0716678 -394.714 0 85900 -394.714 -394.714 -0.00029896196 -0.0029677116 -0.0004355668 0.0025063925 -394.714 0 86000 -394.714 -394.714 -0.00011524097 -0.00014018746 -0.00012622107 -7.9314382e-05 -394.714 0 86100 -394.714 -394.714 -3.7782974e-05 -6.6765164e-05 -4.3377825e-05 -3.2059314e-06 -394.714 0 86200 -394.714 -394.714 -9.1226789e-09 4.7220282e-08 -4.5531994e-08 -2.9056325e-08 -394.714 0 86300 -394.714 -394.714 -1.9645977e-08 -7.1184345e-09 -3.360878e-09 -4.8458619e-08 -394.714 0 86338 -394.714 -394.714 -1.8812721e-09 -2.5281836e-09 1.4485466e-09 -4.5641792e-09 -394.714 0 Loop time of 0.866282 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 = -394.711520036 -394.713995562 -394.713995562 Force two-norm initial, final = 0.540012 1.08254e-11 Force max component initial, final = 0.519187 5.49656e-12 Final line search alpha, max atom move = 1 5.49656e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73785 | 0.73785 | 0.73785 | 0.0 | 85.17 Neigh | 0.036483 | 0.036483 | 0.036483 | 0.0 | 4.21 Comm | 0.023644 | 0.023644 | 0.023644 | 0.0 | 2.73 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.06731 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 86 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 : 86338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86338 -394.74716 -394.74716 -222.03557 -48.797372 -96.664126 -520.64522 -394.74716 0 86400 -394.7508 -394.7508 -49.50738 -39.067428 -121.75831 12.303597 -394.7508 0 86500 -394.7509 -394.7509 0.75373725 0.57518056 1.7075458 -0.021514627 -394.7509 0 86600 -394.7509 -394.7509 0.33521842 0.37213589 0.33528138 0.29823798 -394.7509 0 86700 -394.7509 -394.7509 0.041066166 0.057285616 0.015782298 0.050130585 -394.7509 0 86800 -394.7509 -394.7509 0.0026035842 -0.0043947765 0.0055077356 0.0066977935 -394.7509 0 86900 -394.7509 -394.7509 0.0013062474 -0.00055665174 0.001544278 0.0029311158 -394.7509 0 87000 -394.7509 -394.7509 0.00084969046 0.00088194192 0.0012198102 0.00044731923 -394.7509 0 87100 -394.7509 -394.7509 -0.00075683113 -0.00048767129 -0.00088443053 -0.00089839156 -394.7509 0 87200 -394.7509 -394.7509 5.2967645e-07 -3.6705838e-07 -3.6326886e-07 2.3193566e-06 -394.7509 0 87300 -394.7509 -394.7509 2.2289944e-08 -6.5646402e-09 3.3612291e-08 3.9822182e-08 -394.7509 0 87400 -394.7509 -394.7509 -3.2131271e-09 -3.0530703e-09 -1.653559e-09 -4.9327521e-09 -394.7509 0 87438 -394.7509 -394.7509 -3.23321e-09 -1.6964337e-09 -5.3725999e-10 -7.4659363e-09 -394.7509 0 Loop time of 1.04376 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 = -394.747160847 -394.750903379 -394.750903379 Force two-norm initial, final = 0.655791 9.63532e-12 Force max component initial, final = 0.626726 8.98776e-12 Final line search alpha, max atom move = 1 8.98776e-12 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90028 | 0.90028 | 0.90028 | 0.0 | 86.25 Neigh | 0.031204 | 0.031204 | 0.031204 | 0.0 | 2.99 Comm | 0.028456 | 0.028456 | 0.028456 | 0.0 | 2.73 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.02 Modify | 0.0011003 | 0.0011003 | 0.0011003 | 0.0 | 0.11 Other | | 0.08249 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 87438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87438 -394.79961 -394.79961 -237.27362 -41.963283 -106.49336 -563.36421 -394.79961 0 87500 -394.80389 -394.80389 11.753331 36.358661 39.490979 -40.589646 -394.80389 0 87600 -394.8041 -394.8041 -0.65726422 -3.1451624 6.4212404 -5.2478707 -394.8041 0 87700 -394.8041 -394.8041 -0.25462035 -0.014300939 -0.4360622 -0.31349791 -394.8041 0 87800 -394.8041 -394.8041 0.16687812 0.21589171 0.42120075 -0.13645811 -394.8041 0 87900 -394.8041 -394.8041 -0.011358049 0.04598666 -0.040094235 -0.03996657 -394.8041 0 88000 -394.8041 -394.8041 -0.0010429797 -0.00059848116 -0.0056580689 0.0031276109 -394.8041 0 88100 -394.8041 -394.8041 -6.0199844e-05 -4.2964369e-05 -9.367055e-05 -4.3964613e-05 -394.8041 0 88200 -394.8041 -394.8041 1.0439548e-06 1.0692706e-06 1.0065764e-06 1.0560174e-06 -394.8041 0 88275 -394.8041 -394.8041 -6.5150761e-09 -8.9499644e-09 -9.4673874e-09 -1.1278765e-09 -394.8041 0 Loop time of 0.79349 on 1 procs for 837 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 = -394.799612032 -394.804101634 -394.804101634 Force two-norm initial, final = 0.710831 1.74694e-11 Force max component initial, final = 0.67785 1.13859e-11 Final line search alpha, max atom move = 1 1.13859e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67535 | 0.67535 | 0.67535 | 0.0 | 85.11 Neigh | 0.034064 | 0.034064 | 0.034064 | 0.0 | 4.29 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 2.72 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.02 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.10 Other | | 0.06154 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 88275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88275 -394.8687 -394.8687 -222.48519 1.8573945 -107.34328 -561.96967 -394.8687 0 88300 -394.87274 -394.87274 -10.455072 -11.15419 -1.9880592 -18.222965 -394.87274 0 88400 -394.87317 -394.87317 7.6800441 -2.4150498 5.1583056 20.296877 -394.87317 0 88500 -394.8732 -394.8732 1.5449029 1.9144201 3.0972032 -0.37691465 -394.8732 0 88600 -394.87321 -394.87321 -0.19346595 -0.22527516 -0.19106338 -0.16405933 -394.87321 0 88700 -394.87321 -394.87321 0.0040091547 -0.035561726 0.029728639 0.017860551 -394.87321 0 88800 -394.87321 -394.87321 -2.5114836e-05 -0.0021676165 0.0012280998 0.00086417216 -394.87321 0 88900 -394.87321 -394.87321 -1.6279987e-05 -1.6244982e-05 -1.3983793e-05 -1.8611185e-05 -394.87321 0 89000 -394.87321 -394.87321 -5.0421446e-07 -5.4993736e-07 -4.0656393e-07 -5.5614209e-07 -394.87321 0 89100 -394.87321 -394.87321 8.2723019e-08 9.5520971e-08 2.4804391e-08 1.2784369e-07 -394.87321 0 89179 -394.87321 -394.87321 1.4578013e-09 2.1280158e-09 2.2635279e-09 -1.8139847e-11 -394.87321 0 Loop time of 0.88828 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.868700205 -394.873205452 -394.873205452 Force two-norm initial, final = 0.709555 4.17358e-12 Force max component initial, final = 0.675867 2.72121e-12 Final line search alpha, max atom move = 1 2.72121e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74436 | 0.74436 | 0.74436 | 0.0 | 83.80 Neigh | 0.048581 | 0.048581 | 0.048581 | 0.0 | 5.47 Comm | 0.02511 | 0.02511 | 0.02511 | 0.0 | 2.83 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.09 Other | | 0.06923 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 124 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 : 89179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89179 -394.95077 -394.95077 -181.29746 89.170005 -105.07713 -527.98526 -394.95077 0 89200 -394.95436 -394.95436 24.99538 40.40361 8.3205231 26.262007 -394.95436 0 89300 -394.95476 -394.95476 -0.25927398 -0.056908859 -0.12038204 -0.60053104 -394.95476 0 89400 -394.95477 -394.95477 -2.3923544 -2.2306406 -1.583394 -3.3630285 -394.95477 0 89500 -394.95477 -394.95477 -0.12125263 -0.13668717 -0.15783199 -0.069238739 -394.95477 0 89600 -394.95477 -394.95477 -0.010331078 0.10584209 -0.019823846 -0.11701148 -394.95477 0 89700 -394.95477 -394.95477 -0.004133266 -0.010832316 -0.014312884 0.012745402 -394.95477 0 89800 -394.95477 -394.95477 0.0025254287 7.0357841e-05 0.0032455977 0.0042603306 -394.95477 0 89900 -394.95477 -394.95477 -3.5017157e-07 6.9000115e-05 -0.00011492311 4.4872477e-05 -394.95477 0 90000 -394.95477 -394.95477 -4.5926723e-09 -3.3668496e-08 3.1366525e-08 -1.1476046e-08 -394.95477 0 90100 -394.95477 -394.95477 2.4283645e-09 4.4891744e-09 5.3088982e-09 -2.5129792e-09 -394.95477 0 90132 -394.95477 -394.95477 8.8407677e-10 3.4244507e-09 3.1051534e-10 -1.0827358e-09 -394.95477 0 Loop time of 0.907316 on 1 procs for 953 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 = -394.950774438 -394.954767762 -394.954767762 Force two-norm initial, final = 0.67777 5.38697e-12 Force max component initial, final = 0.634742 4.11461e-12 Final line search alpha, max atom move = 1 4.11461e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7859 | 0.7859 | 0.7859 | 0.0 | 86.62 Neigh | 0.022521 | 0.022521 | 0.022521 | 0.0 | 2.48 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 2.71 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.10 Other | | 0.07318 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 90132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90132 -395.03916 -395.03916 -130.14027 205.63858 -109.25927 -486.80012 -395.03916 0 90200 -395.04258 -395.04258 -10.036589 -5.1583329 -9.0125292 -15.938906 -395.04258 0 90300 -395.04267 -395.04267 -0.64914056 -1.0546419 -0.42765707 -0.46512274 -395.04267 0 90400 -395.04267 -395.04267 1.2550608 1.0624953 1.0447381 1.6579488 -395.04267 0 90500 -395.04267 -395.04267 0.21337494 0.2154337 0.25272923 0.17196189 -395.04267 0 90600 -395.04267 -395.04267 -0.024651658 -0.026074662 -0.045301209 -0.002579102 -395.04267 0 90700 -395.04267 -395.04267 0.017033678 0.00083270384 -0.0065173441 0.056785675 -395.04267 0 90800 -395.04267 -395.04267 -0.00040678675 0.0049414569 -0.00036105072 -0.0058007665 -395.04267 0 90900 -395.04267 -395.04267 -1.9689044e-07 -2.8044986e-07 -2.3084702e-08 -2.8713675e-07 -395.04267 0 91000 -395.04267 -395.04267 -1.7913022e-08 -1.1961149e-08 -2.195566e-08 -1.9822255e-08 -395.04267 0 91097 -395.04267 -395.04267 -1.0288328e-09 -1.4670205e-09 -1.1662007e-09 -4.5327711e-10 -395.04267 0 Loop time of 0.917564 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 = -395.039163198 -395.042674626 -395.042674626 Force two-norm initial, final = 0.66844 2.68519e-12 Force max component initial, final = 0.585052 1.76198e-12 Final line search alpha, max atom move = 1 1.76198e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79621 | 0.79621 | 0.79621 | 0.0 | 86.77 Neigh | 0.020069 | 0.020069 | 0.020069 | 0.0 | 2.19 Comm | 0.024945 | 0.024945 | 0.024945 | 0.0 | 2.72 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.10 Other | | 0.07522 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 91097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91097 -395.12812 -395.12812 -171.68926 155.23479 -131.37993 -538.92265 -395.12812 0 91100 -395.12849 -395.12849 86.045333 -96.919453 79.001345 276.05411 -395.12849 0 91200 -395.1327 -395.1327 2.2560564 7.2485343 -0.524077 0.043711907 -395.1327 0 91300 -395.13278 -395.13278 1.0437572 1.3807031 1.3891324 0.36143624 -395.13278 0 91400 -395.13278 -395.13278 0.61064543 0.36926934 1.2634469 0.19922003 -395.13278 0 91500 -395.13278 -395.13278 0.35188396 -0.11119154 0.11552579 1.0513176 -395.13278 0 91600 -395.13278 -395.13278 0.18332606 0.11612016 0.023920718 0.40993732 -395.13278 0 91700 -395.13278 -395.13278 0.077751623 0.10367061 -0.012150489 0.14173475 -395.13278 0 91800 -395.13278 -395.13278 0.0028833553 -0.042436961 -0.15695167 0.2080387 -395.13278 0 91900 -395.13278 -395.13278 -0.081632509 -0.078826067 -0.080573494 -0.085497966 -395.13278 0 92000 -395.13278 -395.13278 -0.009348102 -0.0094809611 -0.016098232 -0.0024651133 -395.13278 0 92100 -395.13278 -395.13278 0.0017869309 -0.0027545165 0.003618063 0.0044972462 -395.13278 0 92200 -395.13278 -395.13278 -0.00015091218 0.0005230081 0.00060121361 -0.0015769583 -395.13278 0 92300 -395.13278 -395.13278 -0.00011969274 0.00025738013 -0.00059720868 -1.9249664e-05 -395.13278 0 92400 -395.13278 -395.13278 4.643248e-05 4.4518421e-06 6.6877295e-05 6.7968303e-05 -395.13278 0 92500 -395.13278 -395.13278 -1.4237812e-06 -7.4134208e-07 -1.3579595e-06 -2.1720419e-06 -395.13278 0 92600 -395.13278 -395.13278 5.8264576e-09 1.3111405e-08 -4.1774174e-08 4.6142142e-08 -395.13278 0 92630 -395.13278 -395.13278 -3.1153858e-09 9.6791726e-10 -2.8722915e-09 -7.4417831e-09 -395.13278 0 Loop time of 1.40894 on 1 procs for 1533 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128123623 -395.132783836 -395.132783836 Force two-norm initial, final = 0.715707 1.27581e-11 Force max component initial, final = 0.647566 8.94456e-12 Final line search alpha, max atom move = 1 8.94456e-12 Iterations, force evaluations = 1533 3066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2125 | 1.2125 | 1.2125 | 0.0 | 86.06 Neigh | 0.043499 | 0.043499 | 0.043499 | 0.0 | 3.09 Comm | 0.039373 | 0.039373 | 0.039373 | 0.0 | 2.79 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.02 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.11 Other | | 0.1117 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 92630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92630 -395.22022 -395.22022 -296.20323 -72.835879 -156.80467 -658.96915 -395.22022 0 92700 -395.2267 -395.2267 8.5332173 1.9955259 8.2817448 15.322381 -395.2267 0 92800 -395.22683 -395.22683 -0.65244253 -1.9589946 -0.60825221 0.60991924 -395.22683 0 92900 -395.22683 -395.22683 -0.41856512 0.11829335 -0.62698184 -0.74700686 -395.22683 0 93000 -395.22683 -395.22683 -0.08523091 0.086357675 -0.27454334 -0.067507068 -395.22683 0 93100 -395.22683 -395.22683 0.0077113999 0.0094987148 0.0045987465 0.0090367384 -395.22683 0 93200 -395.22683 -395.22683 0.0096497893 0.0055776412 0.012061683 0.011310044 -395.22683 0 93300 -395.22683 -395.22683 0.013872284 0.026368237 0.0039467107 0.011301903 -395.22683 0 93400 -395.22683 -395.22683 0.00079203969 0.00058433013 0.00057311166 0.0012186773 -395.22683 0 93500 -395.22683 -395.22683 -9.3991924e-06 2.3752422e-06 -3.2132261e-05 1.5594414e-06 -395.22683 0 93600 -395.22683 -395.22683 -4.1365114e-06 -4.2278094e-06 -4.4696743e-06 -3.7120504e-06 -395.22683 0 93700 -395.22683 -395.22683 -1.1671192e-08 2.6140815e-07 -1.4080354e-07 -1.5561819e-07 -395.22683 0 93791 -395.22683 -395.22683 -1.3858457e-09 -1.7942907e-09 2.8198808e-09 -5.1831272e-09 -395.22683 0 Loop time of 1.07593 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.220223429 -395.226828744 -395.226828744 Force two-norm initial, final = 0.848098 7.82858e-12 Force max component initial, final = 0.791587 6.22744e-12 Final line search alpha, max atom move = 1 6.22744e-12 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93007 | 0.93007 | 0.93007 | 0.0 | 86.44 Neigh | 0.027777 | 0.027777 | 0.027777 | 0.0 | 2.58 Comm | 0.029536 | 0.029536 | 0.029536 | 0.0 | 2.75 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.10 Other | | 0.08729 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 93791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93791 -395.31387 -395.31387 -344.58235 -277.3569 -129.79883 -626.59132 -395.31387 0 93800 -395.31767 -395.31767 170.69093 29.225353 256.71258 226.13485 -395.31767 0 93900 -395.31882 -395.31882 -8.7250444 -12.520215 -1.6509095 -12.004009 -395.31882 0 94000 -395.31888 -395.31888 0.10800998 -0.14589688 0.17717291 0.29275392 -395.31888 0 94100 -395.31888 -395.31888 -0.011095768 0.1809322 -0.10226621 -0.11195329 -395.31888 0 94200 -395.31888 -395.31888 0.0082447952 0.0031558587 0.0021067795 0.019471747 -395.31888 0 94300 -395.31888 -395.31888 0.0040020562 0.0026966641 0.0084189337 0.00089057089 -395.31888 0 94400 -395.31888 -395.31888 0.0005377739 0.0013524249 -7.9019161e-05 0.00033991596 -395.31888 0 94500 -395.31888 -395.31888 -1.2153372e-05 2.0320979e-06 -2.783026e-05 -1.0661955e-05 -395.31888 0 94600 -395.31888 -395.31888 1.0974705e-06 1.7320319e-06 4.2286181e-07 1.1375178e-06 -395.31888 0 94679 -395.31888 -395.31888 1.9525551e-08 -1.4388308e-09 3.3257572e-08 2.675791e-08 -395.31888 0 Loop time of 0.842071 on 1 procs for 888 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 = -395.313872415 -395.318882397 -395.318882397 Force two-norm initial, final = 0.863058 5.14725e-11 Force max component initial, final = 0.752379 3.99128e-11 Final line search alpha, max atom move = 1 3.99128e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72523 | 0.72523 | 0.72523 | 0.0 | 86.13 Neigh | 0.023714 | 0.023714 | 0.023714 | 0.0 | 2.82 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 2.78 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00084233 | 0.00084233 | 0.00084233 | 0.0 | 0.10 Other | | 0.06868 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 94679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94679 -395.39345 -395.39345 -358.76888 -435.57313 -97.450839 -543.28267 -395.39345 0 94700 -395.39658 -395.39658 -27.256197 -48.010332 -24.543381 -9.2148795 -395.39658 0 94800 -395.39692 -395.39692 6.6761258 -2.9693289 14.711288 8.2864186 -395.39692 0 94900 -395.39694 -395.39694 -0.35693099 -0.40170629 -0.019899107 -0.64918758 -395.39694 0 95000 -395.39695 -395.39695 -0.29381845 -0.55683478 -0.076938071 -0.2476825 -395.39695 0 95100 -395.39695 -395.39695 -0.032041938 -0.64850336 0.48447417 0.06790338 -395.39695 0 95200 -395.39695 -395.39695 0.20009753 0.37637426 0.11282538 0.11109295 -395.39695 0 95300 -395.39695 -395.39695 -0.035593541 -0.046615251 -0.036128246 -0.024037124 -395.39695 0 95301 -395.39695 -395.39695 0.0072065365 0.025422641 -0.020968167 0.017165135 -395.39695 0 Loop time of 0.573802 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.393453815 -395.396945258 -395.396945258 Force two-norm initial, final = 0.862088 5.63827e-05 Force max component initial, final = 0.65208 3.05101e-05 Final line search alpha, max atom move = 1 3.05101e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47791 | 0.47791 | 0.47791 | 0.0 | 83.29 Neigh | 0.034131 | 0.034131 | 0.034131 | 0.0 | 5.95 Comm | 0.0167 | 0.0167 | 0.0167 | 0.0 | 2.91 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.02 Modify | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.10 Other | | 0.04438 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 95301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95301 -395.4508 -395.4508 -334.73572 -476.43449 -74.428251 -453.34441 -395.4508 0 95400 -395.45326 -395.45326 5.1580239 5.1290342 3.3444951 7.0005425 -395.45326 0 95500 -395.45328 -395.45328 0.58550337 -1.3842677 4.4132614 -1.2724836 -395.45328 0 95600 -395.45328 -395.45328 -0.75874617 -0.43196253 -0.64004401 -1.204232 -395.45328 0 95700 -395.45328 -395.45328 0.012426212 -0.1143792 0.084278359 0.06737948 -395.45328 0 95800 -395.45328 -395.45328 0.026241857 -0.0012026002 0.079670992 0.00025717959 -395.45328 0 95900 -395.45328 -395.45328 0.01156995 0.0021142194 0.034026908 -0.0014312776 -395.45328 0 96000 -395.45328 -395.45328 0.0018874622 0.0043274642 0.00068295311 0.00065196924 -395.45328 0 96100 -395.45328 -395.45328 0.0003425695 0.00025007372 0.0002177583 0.00055987648 -395.45328 0 96131 -395.45328 -395.45328 -1.8611958e-05 -1.0133961e-05 -4.9184435e-05 3.482523e-06 -395.45328 0 Loop time of 0.794001 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.450802072 -395.453283422 -395.453283422 Force two-norm initial, final = 0.806647 1.26393e-07 Force max component initial, final = 0.571611 5.89717e-08 Final line search alpha, max atom move = 1 5.89717e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66482 | 0.66482 | 0.66482 | 0.0 | 83.73 Neigh | 0.0424 | 0.0424 | 0.0424 | 0.0 | 5.34 Comm | 0.02276 | 0.02276 | 0.02276 | 0.0 | 2.87 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.11 Other | | 0.06303 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 96131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96131 -395.48474 -395.48474 -229.42235 -350.57454 -34.161508 -303.53102 -395.48474 0 96200 -395.48585 -395.48585 -2.1288147 -3.051499 -1.7574837 -1.5774613 -395.48585 0 96300 -395.48588 -395.48588 -1.3340797 -2.1862957 -1.0154847 -0.80045859 -395.48588 0 96400 -395.48588 -395.48588 -0.79515011 -0.27950456 -1.0261189 -1.0798269 -395.48588 0 96500 -395.48588 -395.48588 2.0331816 1.4775528 2.4742126 2.1477794 -395.48588 0 96600 -395.48588 -395.48588 -0.028955018 0.037153127 -0.15687296 0.032854775 -395.48588 0 96700 -395.48588 -395.48588 0.042760872 -0.027945445 0.065835287 0.090392773 -395.48588 0 96800 -395.48588 -395.48588 0.040481726 0.038425693 0.074469871 0.008549613 -395.48588 0 96900 -395.48588 -395.48588 0.16658773 -0.13175322 0.3533114 0.278205 -395.48588 0 97000 -395.48588 -395.48588 0.03128055 0.066745825 0.02673659 0.00035923508 -395.48588 0 97100 -395.48588 -395.48588 0.021560778 0.034790981 0.025667975 0.0042233779 -395.48588 0 97200 -395.48588 -395.48588 0.00031995774 0.00061730046 -0.0010800692 0.001422642 -395.48588 0 97300 -395.48588 -395.48588 -0.00019483797 -0.00012718266 -0.00020220169 -0.00025512957 -395.48588 0 97328 -395.48588 -395.48588 -1.0205733e-05 1.9641846e-06 -1.639097e-05 -1.6190415e-05 -395.48588 0 Loop time of 1.08542 on 1 procs for 1197 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.484740941 -395.485877396 -395.485877396 Force two-norm initial, final = 0.564857 1.10284e-07 Force max component initial, final = 0.420441 2.60697e-08 Final line search alpha, max atom move = 1 2.60697e-08 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94165 | 0.94165 | 0.94165 | 0.0 | 86.75 Neigh | 0.023854 | 0.023854 | 0.023854 | 0.0 | 2.20 Comm | 0.02964 | 0.02964 | 0.02964 | 0.0 | 2.73 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.10 Other | | 0.08894 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 97328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97328 -395.49606 -395.49606 -79.644638 -163.21981 26.119914 -101.83402 -395.49606 0 97400 -395.49623 -395.49623 -1.7490089 -0.08996812 -2.4472151 -2.7098436 -395.49623 0 97500 -395.49624 -395.49624 -0.57606339 -0.49955219 -0.87619238 -0.35244561 -395.49624 0 97600 -395.49624 -395.49624 -0.47943822 -0.37508079 0.030983186 -1.0942171 -395.49624 0 97700 -395.49624 -395.49624 0.40952491 -0.024397183 0.69340767 0.55956423 -395.49624 0 97800 -395.49624 -395.49624 0.40888085 -0.44368158 0.95601737 0.71430675 -395.49624 0 97900 -395.49624 -395.49624 -0.30440173 -0.23148458 -0.31795536 -0.36376525 -395.49624 0 98000 -395.49624 -395.49624 -0.077879038 -0.11513449 -0.053502229 -0.065000394 -395.49624 0 98100 -395.49624 -395.49624 4.7137854e-05 0.00026604857 4.7574201e-05 -0.00017220921 -395.49624 0 98200 -395.49624 -395.49624 -2.4161451e-05 -3.0739496e-05 -2.8517429e-05 -1.3227428e-05 -395.49624 0 98300 -395.49624 -395.49624 2.4971722e-07 1.5400619e-07 4.6880536e-07 1.263401e-07 -395.49624 0 98330 -395.49624 -395.49624 1.3802343e-08 1.610377e-08 1.483481e-08 1.0468451e-08 -395.49624 0 Loop time of 0.859766 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.496058847 -395.496244485 -395.496244485 Force two-norm initial, final = 0.235086 3.24922e-11 Force max component initial, final = 0.19569 1.93088e-11 Final line search alpha, max atom move = 1 1.93088e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75533 | 0.75533 | 0.75533 | 0.0 | 87.85 Neigh | 0.0096867 | 0.0096867 | 0.0096867 | 0.0 | 1.13 Comm | 0.023336 | 0.023336 | 0.023336 | 0.0 | 2.71 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.03 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.11 Other | | 0.07023 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 98330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98330 -395.48566 -395.48566 83.599869 40.100667 101.67889 109.02005 -395.48566 0 98400 -395.48578 -395.48578 -1.1425978 -1.4500578 -1.85451 -0.12322568 -395.48578 0 98500 -395.48578 -395.48578 0.20379019 -0.24412472 0.567957 0.2875383 -395.48578 0 98600 -395.48578 -395.48578 -0.26451814 -0.053471797 -0.38309365 -0.35698898 -395.48578 0 98700 -395.48578 -395.48578 -0.043072644 0.1581847 -0.1190711 -0.16833153 -395.48578 0 98761 -395.48578 -395.48578 -0.027389214 -0.024460223 -0.02777461 -0.029932809 -395.48578 0 Loop time of 0.38731 on 1 procs for 431 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 = -395.485661486 -395.4857791 -395.4857791 Force two-norm initial, final = 0.187238 5.73595e-05 Force max component initial, final = 0.130694 3.58849e-05 Final line search alpha, max atom move = 1 3.58849e-05 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33636 | 0.33636 | 0.33636 | 0.0 | 86.84 Neigh | 0.0069945 | 0.0069945 | 0.0069945 | 0.0 | 1.81 Comm | 0.010833 | 0.010833 | 0.010833 | 0.0 | 2.80 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.10 Other | | 0.03268 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 15 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 : 98761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98761 -395.47456 -395.47456 89.338249 32.924481 111.87872 123.21154 -395.47456 0 98800 -395.47474 -395.47474 17.05313 29.884847 8.5764718 12.698071 -395.47474 0 98900 -395.47475 -395.47475 -0.4685892 -2.1948498 -0.70730366 1.4963858 -395.47475 0 99000 -395.47476 -395.47476 -0.32619289 -0.54316702 -0.10169709 -0.33371455 -395.47476 0 99100 -395.47476 -395.47476 -0.23696115 -0.31356008 -0.2146699 -0.18265349 -395.47476 0 99200 -395.47476 -395.47476 -0.1084985 -0.20243714 -0.12514999 0.00209161 -395.47476 0 99300 -395.47476 -395.47476 -0.15067062 -0.074606016 -0.16424439 -0.21316146 -395.47476 0 99400 -395.47476 -395.47476 -0.025658431 -0.052763578 0.014854106 -0.039065823 -395.47476 0 99500 -395.47476 -395.47476 0.11331318 0.0069859777 0.29420976 0.038743801 -395.47476 0 99600 -395.47476 -395.47476 0.03841058 0.035473458 -0.017450115 0.097208398 -395.47476 0 99700 -395.47476 -395.47476 0.047250614 0.039423665 0.046288226 0.056039951 -395.47476 0 99800 -395.47476 -395.47476 0.014138811 0.010796599 0.012320862 0.019298972 -395.47476 0 99900 -395.47476 -395.47476 0.00030304367 0.00034533306 0.00022940188 0.00033439606 -395.47476 0 100000 -395.47476 -395.47476 1.1121752e-05 7.8696301e-06 2.3159026e-05 2.3366001e-06 -395.47476 0 100100 -395.47476 -395.47476 1.5503828e-05 -3.6158537e-06 3.0164261e-05 1.9963076e-05 -395.47476 0 100200 -395.47476 -395.47476 -2.9213985e-08 2.8374703e-07 -5.1925554e-07 1.4786655e-07 -395.47476 0 100300 -395.47476 -395.47476 -3.3343957e-09 -7.446866e-08 2.0847936e-08 4.3617537e-08 -395.47476 0 100317 -395.47476 -395.47476 3.6449174e-10 -2.5671916e-09 1.6659869e-09 1.9946799e-09 -395.47476 0 Loop time of 1.38459 on 1 procs for 1556 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.474558845 -395.47475589 -395.47475589 Force two-norm initial, final = 0.207035 7.39096e-12 Force max component initial, final = 0.147722 3.07838e-12 Final line search alpha, max atom move = 1 3.07838e-12 Iterations, force evaluations = 1556 3112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2175 | 1.2175 | 1.2175 | 0.0 | 87.94 Neigh | 0.0081315 | 0.0081315 | 0.0081315 | 0.0 | 0.59 Comm | 0.038678 | 0.038678 | 0.038678 | 0.0 | 2.79 Output | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.02 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.11 Other | | 0.1185 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 100317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100317 -395.44253 -395.44253 195.04889 150.63909 183.38582 251.12177 -395.44253 0 100400 -395.44309 -395.44309 -4.4332632 -1.3563768 -2.0793752 -9.8640376 -395.44309 0 100500 -395.44311 -395.44311 0.34510942 0.37447532 0.34420187 0.31665108 -395.44311 0 100600 -395.44311 -395.44311 -0.38594618 -0.27963707 -0.19584788 -0.68235358 -395.44311 0 100700 -395.44311 -395.44311 -0.4782955 -0.99912526 -0.032393221 -0.40336801 -395.44311 0 100800 -395.44311 -395.44311 -0.048284676 -0.091886914 0.016934085 -0.069901201 -395.44311 0 100900 -395.44311 -395.44311 -0.041320525 -0.045102763 -0.052332571 -0.026526243 -395.44311 0 101000 -395.44311 -395.44311 -0.087662407 -0.082077457 -0.028460621 -0.15244914 -395.44311 0 101100 -395.44311 -395.44311 0.00010944191 0.00045520176 0.00041424926 -0.0005411253 -395.44311 0 101200 -395.44311 -395.44311 5.9321709e-05 0.00028639323 -4.5181496e-05 -6.3246606e-05 -395.44311 0 101300 -395.44311 -395.44311 5.0423916e-07 -1.2932351e-06 7.4748201e-06 -4.6688675e-06 -395.44311 0 101400 -395.44311 -395.44311 -1.0638977e-08 8.4650633e-08 -9.6913255e-09 -1.0687624e-07 -395.44311 0 101500 -395.44311 -395.44311 5.6502308e-09 -1.7434842e-08 1.6429844e-08 1.795569e-08 -395.44311 0 101515 -395.44311 -395.44311 -9.6640829e-10 -2.0842495e-09 -1.3497708e-10 -6.7999824e-10 -395.44311 0 Loop time of 1.07741 on 1 procs for 1198 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 = -395.442529169 -395.443109309 -395.443109309 Force two-norm initial, final = 0.419557 5.88513e-12 Force max component initial, final = 0.30111 2.49967e-12 Final line search alpha, max atom move = 1 2.49967e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93771 | 0.93771 | 0.93771 | 0.0 | 87.03 Neigh | 0.018541 | 0.018541 | 0.018541 | 0.0 | 1.72 Comm | 0.02965 | 0.02965 | 0.02965 | 0.0 | 2.75 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010679 | 0.0010679 | 0.0010679 | 0.0 | 0.10 Other | | 0.09021 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 44 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 : 101515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101515 -395.39121 -395.39121 243.15942 177.52227 229.97231 321.98368 -395.39121 0 101600 -395.39212 -395.39212 2.4553279 3.2362223 -5.2931472 9.4229088 -395.39212 0 101700 -395.39214 -395.39214 -0.8840454 0.12808326 -1.1328845 -1.647335 -395.39214 0 101800 -395.39214 -395.39214 0.072654779 0.58206627 0.30662046 -0.67072239 -395.39214 0 101900 -395.39214 -395.39214 -0.23424217 -0.20512332 -0.30506819 -0.19253499 -395.39214 0 102000 -395.39214 -395.39214 0.16861873 0.38426359 0.22585336 -0.10426075 -395.39214 0 102100 -395.39214 -395.39214 -0.11615818 -0.1069523 -0.10596525 -0.135557 -395.39214 0 102200 -395.39214 -395.39214 0.0080080375 -0.007732621 0.0083342057 0.023422528 -395.39214 0 102300 -395.39214 -395.39214 0.030842949 0.043328845 0.013513082 0.035686922 -395.39214 0 102400 -395.39214 -395.39214 0.0042860798 0.0066736714 0.009798298 -0.00361373 -395.39214 0 102500 -395.39214 -395.39214 -0.00016230642 2.9092731e-05 -0.00026814963 -0.00024786237 -395.39214 0 102527 -395.39214 -395.39214 -7.8484269e-05 -0.00027378706 3.2291429e-05 6.0428206e-06 -395.39214 0 Loop time of 0.920198 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.391209871 -395.392143807 -395.392143807 Force two-norm initial, final = 0.526677 4.37258e-07 Force max component initial, final = 0.386167 3.28453e-07 Final line search alpha, max atom move = 1 3.28453e-07 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78683 | 0.78683 | 0.78683 | 0.0 | 85.51 Neigh | 0.030761 | 0.030761 | 0.030761 | 0.0 | 3.34 Comm | 0.025822 | 0.025822 | 0.025822 | 0.0 | 2.81 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.10 Other | | 0.07565 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102527 -395.32699 -395.32699 282.52381 192.13255 247.58481 407.85407 -395.32699 0 102600 -395.3287 -395.3287 -28.233799 -8.2099887 -19.272246 -57.219162 -395.3287 0 102700 -395.32877 -395.32877 -2.3228771 -1.7281067 2.5641476 -7.8046723 -395.32877 0 102800 -395.32877 -395.32877 0.54514872 0.55260403 1.3715089 -0.28866678 -395.32877 0 102900 -395.32877 -395.32877 -0.077267614 -0.15651954 -0.041166532 -0.034116765 -395.32877 0 103000 -395.32877 -395.32877 0.0041059268 0.00066784686 0.0157493 -0.0040993666 -395.32877 0 103046 -395.32877 -395.32877 0.018256453 0.019435042 0.014892961 0.020441357 -395.32877 0 Loop time of 0.476548 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 = -395.326990573 -395.328769642 -395.328769642 Force two-norm initial, final = 0.627188 4.20133e-05 Force max component initial, final = 0.489297 2.45256e-05 Final line search alpha, max atom move = 1 2.45256e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39543 | 0.39543 | 0.39543 | 0.0 | 82.98 Neigh | 0.029038 | 0.029038 | 0.029038 | 0.0 | 6.09 Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 3.03 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.0004425 | 0.0004425 | 0.0004425 | 0.0 | 0.09 Other | | 0.03711 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 103046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103046 -395.26265 -395.26265 294.40856 196.98207 245.16067 441.08295 -395.26265 0 103100 -395.26487 -395.26487 -0.66397495 14.952301 4.3776711 -21.321897 -395.26487 0 103200 -395.26495 -395.26495 -0.039782728 0.18060727 -0.055648495 -0.24430696 -395.26495 0 103300 -395.26495 -395.26495 -0.063735003 -0.0967141 0.063856121 -0.15834703 -395.26495 0 103400 -395.26495 -395.26495 -0.0047448525 0.26552394 -0.38526826 0.10550976 -395.26495 0 103500 -395.26495 -395.26495 -0.0016138057 -0.0011078679 -0.001523658 -0.0022098912 -395.26495 0 103600 -395.26495 -395.26495 2.1599711e-06 2.6443226e-05 -1.4137786e-05 -5.8255261e-06 -395.26495 0 103700 -395.26495 -395.26495 1.8486323e-07 1.321814e-07 1.7740319e-07 2.4500509e-07 -395.26495 0 103800 -395.26495 -395.26495 2.069351e-08 2.0827818e-08 1.6900711e-08 2.4352001e-08 -395.26495 0 103900 -395.26495 -395.26495 6.5034722e-09 1.9370094e-09 1.3100834e-08 4.4725731e-09 -395.26495 0 104000 -395.26495 -395.26495 1.8041703e-10 9.531335e-10 1.398968e-09 -1.8108504e-09 -395.26495 0 104093 -395.26495 -395.26495 -1.3132946e-09 -1.1152876e-09 -7.0890569e-10 -2.1156906e-09 -395.26495 0 Loop time of 1.00445 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.262652657 -395.264946564 -395.264946564 Force two-norm initial, final = 0.662265 3.11393e-12 Force max component initial, final = 0.529357 2.53936e-12 Final line search alpha, max atom move = 1 2.53936e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85754 | 0.85754 | 0.85754 | 0.0 | 85.37 Neigh | 0.033538 | 0.033538 | 0.033538 | 0.0 | 3.34 Comm | 0.028288 | 0.028288 | 0.028288 | 0.0 | 2.82 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.0010357 | 0.0010357 | 0.0010357 | 0.0 | 0.10 Other | | 0.08386 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 104093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104093 -395.2054 -395.2054 209.64233 101.4508 209.91757 317.55862 -395.2054 0 104100 -395.20616 -395.20616 -5.9267824 -28.043436 0.87319946 9.3898899 -395.20616 0 104200 -395.20655 -395.20655 6.8788766 8.8901617 4.2675963 7.4788718 -395.20655 0 104300 -395.20657 -395.20657 0.72240495 1.1948102 0.15938661 0.81301809 -395.20657 0 104400 -395.20657 -395.20657 0.03518377 0.047615051 0.026105596 0.031830663 -395.20657 0 104500 -395.20657 -395.20657 -0.076037899 -0.072509677 -0.12936829 -0.026235728 -395.20657 0 104600 -395.20657 -395.20657 -0.012697352 0.015239984 -0.02895208 -0.024379961 -395.20657 0 104700 -395.20657 -395.20657 -0.00056153119 -0.00021672351 -8.8022073e-05 -0.001379848 -395.20657 0 104800 -395.20657 -395.20657 4.6384717e-07 -9.5847897e-08 -3.5789044e-07 1.8452798e-06 -395.20657 0 104900 -395.20657 -395.20657 -1.9931463e-07 -2.9226061e-07 -2.9646856e-07 -9.2147211e-09 -395.20657 0 105000 -395.20657 -395.20657 -6.6856889e-09 2.1794153e-09 -4.8159872e-09 -1.7420495e-08 -395.20657 0 105100 -395.20657 -395.20657 -2.7711032e-08 -2.5628756e-08 -1.9031197e-08 -3.8473144e-08 -395.20657 0 105200 -395.20657 -395.20657 -1.6519039e-09 -6.0204652e-09 -7.1988614e-09 8.263615e-09 -395.20657 0 105228 -395.20657 -395.20657 -1.8728769e-09 -1.621908e-09 -2.5033594e-09 -1.4933633e-09 -395.20657 0 Loop time of 1.06091 on 1 procs for 1135 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.20539591 -395.206569242 -395.206569242 Force two-norm initial, final = 0.480735 5.53654e-12 Force max component initial, final = 0.381268 3.00629e-12 Final line search alpha, max atom move = 1 3.00629e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91207 | 0.91207 | 0.91207 | 0.0 | 85.97 Neigh | 0.031646 | 0.031646 | 0.031646 | 0.0 | 2.98 Comm | 0.029237 | 0.029237 | 0.029237 | 0.0 | 2.76 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.10 Other | | 0.08669 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 72 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 : 105228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105228 -395.15713 -395.15713 134.02879 33.215296 145.63078 223.24029 -395.15713 0 105300 -395.15766 -395.15766 -0.74157508 -0.98259265 -4.6717859 3.4296533 -395.15766 0 105400 -395.15768 -395.15768 0.07090808 0.11405058 -0.0724474 0.17112106 -395.15768 0 105500 -395.15768 -395.15768 -0.046907013 -0.063394215 -0.036632874 -0.04069395 -395.15768 0 105600 -395.15768 -395.15768 -0.0018982555 0.0018556886 -0.0050701467 -0.0024803084 -395.15768 0 105700 -395.15768 -395.15768 0.0057493587 0.013544451 -0.00059476314 0.0042983885 -395.15768 0 105800 -395.15768 -395.15768 0.0015216249 0.0021608362 0.0034349528 -0.0010309142 -395.15768 0 105900 -395.15768 -395.15768 0.0020459446 0.0053444533 -0.00037467088 0.0011680512 -395.15768 0 105999 -395.15768 -395.15768 3.3298272e-06 8.0237078e-05 -6.3422322e-05 -6.825275e-06 -395.15768 0 Loop time of 0.733469 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.157126323 -395.157678883 -395.157678883 Force two-norm initial, final = 0.327082 1.61694e-07 Force max component initial, final = 0.268111 9.63889e-08 Final line search alpha, max atom move = 1 9.63889e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62019 | 0.62019 | 0.62019 | 0.0 | 84.56 Neigh | 0.03252 | 0.03252 | 0.03252 | 0.0 | 4.43 Comm | 0.021032 | 0.021032 | 0.021032 | 0.0 | 2.87 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.09 Other | | 0.05893 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 105999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105999 -395.12315 -395.12315 70.546831 -2.7587545 63.508001 150.89125 -395.12315 0 106000 -395.12316 -395.12316 -41.459035 -81.439806 -45.500424 2.5631245 -395.12316 0 106100 -395.12336 -395.12336 -0.16401463 -0.087149238 3.6657569 -4.0706516 -395.12336 0 106200 -395.12337 -395.12337 0.14432621 0.30679125 -0.14157017 0.26775754 -395.12337 0 106300 -395.12337 -395.12337 0.13696949 0.13617413 0.13587671 0.13885765 -395.12337 0 106400 -395.12337 -395.12337 -0.10264097 -0.10048868 -0.077930613 -0.12950361 -395.12337 0 106500 -395.12337 -395.12337 -0.0039232953 -0.0040846436 -0.002010764 -0.0056744784 -395.12337 0 106510 -395.12337 -395.12337 -0.005331347 -0.0053101894 -0.0057088436 -0.004975008 -395.12337 0 Loop time of 0.498581 on 1 procs for 511 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 = -395.123152631 -395.12336604 -395.12336604 Force two-norm initial, final = 0.198796 1.31674e-05 Force max component initial, final = 0.181259 6.8586e-06 Final line search alpha, max atom move = 1 6.8586e-06 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42267 | 0.42267 | 0.42267 | 0.0 | 84.77 Neigh | 0.020323 | 0.020323 | 0.020323 | 0.0 | 4.08 Comm | 0.014319 | 0.014319 | 0.014319 | 0.0 | 2.87 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.03 Modify | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.10 Other | | 0.04065 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 46 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 : 106510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106510 -395.10681 -395.10681 8.8950888 -27.651685 -27.009314 81.346266 -395.10681 0 106600 -395.10685 -395.10685 -0.21443383 -0.35814947 -0.11862792 -0.16652409 -395.10685 0 106700 -395.10685 -395.10685 -0.34532813 -0.57621311 -0.48246836 0.022697071 -395.10685 0 106800 -395.10685 -395.10685 -0.18668181 -0.11262437 0.017953637 -0.4653747 -395.10685 0 106900 -395.10686 -395.10686 -0.48740907 -0.30956065 -1.0011896 -0.15147692 -395.10686 0 107000 -395.10686 -395.10686 0.13174599 0.13607087 0.16366379 0.095503319 -395.10686 0 107100 -395.10686 -395.10686 0.012702636 -0.00078917329 0.044280795 -0.0053837135 -395.10686 0 107200 -395.10686 -395.10686 0.005399846 -0.0038164268 0.010116098 0.0098998672 -395.10686 0 107300 -395.10686 -395.10686 0.0005294184 -0.00029662141 0.0016807907 0.00020408589 -395.10686 0 107400 -395.10686 -395.10686 0.0011414799 0.0028205044 0.00071282765 -0.00010889226 -395.10686 0 107500 -395.10686 -395.10686 0.0011608749 0.0016789914 0.00055330392 0.0012503293 -395.10686 0 107600 -395.10686 -395.10686 1.19269e-05 1.219153e-05 1.1317717e-05 1.2271454e-05 -395.10686 0 107700 -395.10686 -395.10686 -6.9633649e-09 -7.6062647e-09 -6.9320088e-09 -6.3518212e-09 -395.10686 0 107746 -395.10686 -395.10686 -4.3808852e-10 -7.6822881e-10 -5.0814516e-10 -3.7891576e-11 -395.10686 0 Loop time of 1.09426 on 1 procs for 1236 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.106809083 -395.106855055 -395.106855055 Force two-norm initial, final = 0.108867 1.96663e-12 Force max component initial, final = 0.0977301 9.23016e-13 Final line search alpha, max atom move = 1 9.23016e-13 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96673 | 0.96673 | 0.96673 | 0.0 | 88.35 Neigh | 0.007745 | 0.007745 | 0.007745 | 0.0 | 0.71 Comm | 0.028985 | 0.028985 | 0.028985 | 0.0 | 2.65 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 0.10 Other | | 0.08941 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 107746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107746 -395.10816 -395.10816 -58.266511 -61.247825 -116.3391 2.7873928 -395.10816 0 107800 -395.10825 -395.10825 0.45107477 -0.39370159 -0.0085241318 1.75545 -395.10825 0 107900 -395.10826 -395.10826 -0.081391174 -0.81949289 1.3811455 -0.80582612 -395.10826 0 108000 -395.10826 -395.10826 -0.57938553 -0.42081726 -0.59044856 -0.72689079 -395.10826 0 108100 -395.10826 -395.10826 -0.055809848 -0.067454142 -0.068886267 -0.031089136 -395.10826 0 108200 -395.10826 -395.10826 -0.011382005 -0.012283156 0.0045037006 -0.02636656 -395.10826 0 108300 -395.10826 -395.10826 -0.0081251955 -0.0028699431 -0.029138052 0.007632409 -395.10826 0 108400 -395.10826 -395.10826 -0.0055378757 -0.0019660683 -0.0091153735 -0.0055321852 -395.10826 0 108500 -395.10826 -395.10826 0.00075141047 0.00075350484 0.00063842835 0.00086229822 -395.10826 0 108600 -395.10826 -395.10826 -7.3996883e-08 -3.1323515e-07 3.8479483e-07 -2.9355032e-07 -395.10826 0 108700 -395.10826 -395.10826 4.9216625e-09 -1.1337266e-08 1.5881816e-08 1.0220437e-08 -395.10826 0 108772 -395.10826 -395.10826 3.8774714e-09 2.9056755e-09 4.7221654e-09 4.0045733e-09 -395.10826 0 Loop time of 0.955665 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108158159 -395.108255962 -395.108255962 Force two-norm initial, final = 0.160863 8.4687e-12 Force max component initial, final = 0.139774 5.67342e-12 Final line search alpha, max atom move = 1 5.67342e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83925 | 0.83925 | 0.83925 | 0.0 | 87.82 Neigh | 0.010319 | 0.010319 | 0.010319 | 0.0 | 1.08 Comm | 0.025437 | 0.025437 | 0.025437 | 0.0 | 2.66 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.0009613 | 0.0009613 | 0.0009613 | 0.0 | 0.10 Other | | 0.0795 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 108772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108772 -395.12439 -395.12439 -134.92209 -118.13152 -192.17943 -94.455325 -395.12439 0 108800 -395.12479 -395.12479 -17.36166 -33.565772 2.9944674 -21.513677 -395.12479 0 108900 -395.12483 -395.12483 1.0617514 1.013771 0.91260999 1.2588731 -395.12483 0 109000 -395.12483 -395.12483 0.39649139 1.0210185 -0.22934836 0.39780409 -395.12483 0 109100 -395.12483 -395.12483 0.1330195 -0.23600544 0.3218711 0.31319283 -395.12483 0 109200 -395.12483 -395.12483 0.082109566 0.77817895 0.097434092 -0.62928434 -395.12483 0 109300 -395.12483 -395.12483 0.014428329 -0.017085407 0.0073814395 0.052988954 -395.12483 0 109400 -395.12483 -395.12483 -0.043770742 -0.048925953 -0.024945856 -0.057440418 -395.12483 0 109500 -395.12483 -395.12483 0.037932082 0.059323617 0.035133252 0.019339376 -395.12483 0 109600 -395.12483 -395.12483 0.0076949595 0.0082226915 0.0051619515 0.0097002355 -395.12483 0 109700 -395.12483 -395.12483 2.2522265e-05 1.5252692e-06 5.0752448e-05 1.5289077e-05 -395.12483 0 109800 -395.12483 -395.12483 1.9921831e-06 2.296831e-06 1.5159419e-06 2.1637763e-06 -395.12483 0 109900 -395.12483 -395.12483 -5.8492263e-08 -6.2841113e-08 -5.097301e-08 -6.1662664e-08 -395.12483 0 110000 -395.12483 -395.12483 5.7392082e-09 -7.0950038e-09 7.1571808e-09 1.7155448e-08 -395.12483 0 110080 -395.12483 -395.12483 -4.0501584e-09 1.0850274e-09 -6.541027e-09 -6.6944757e-09 -395.12483 0 Loop time of 1.19607 on 1 procs for 1308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.124388704 -395.124830334 -395.124830334 Force two-norm initial, final = 0.2996 1.20475e-11 Force max component initial, final = 0.230867 8.04051e-12 Final line search alpha, max atom move = 1 8.04051e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0504 | 1.0504 | 1.0504 | 0.0 | 87.82 Neigh | 0.01423 | 0.01423 | 0.01423 | 0.0 | 1.19 Comm | 0.031921 | 0.031921 | 0.031921 | 0.0 | 2.67 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.10 Other | | 0.09805 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 110080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110080 -395.15167 -395.15167 -218.07231 -198.24396 -239.17211 -216.80086 -395.15167 0 110100 -395.15274 -395.15274 51.361154 104.82916 82.783184 -33.528882 -395.15274 0 110200 -395.15292 -395.15292 -20.192608 -35.816587 -13.590835 -11.170404 -395.15292 0 110300 -395.15294 -395.15294 -0.074965498 0.70686329 -0.44783067 -0.48392912 -395.15294 0 110400 -395.15294 -395.15294 0.37284893 0.52768633 0.55367801 0.037182446 -395.15294 0 110500 -395.15294 -395.15294 0.44003884 0.20077633 0.75718599 0.3621542 -395.15294 0 110600 -395.15294 -395.15294 0.044707499 0.14496107 -0.021566099 0.010727529 -395.15294 0 110700 -395.15294 -395.15294 -0.0028086785 0.0046439021 0.0062194159 -0.019289354 -395.15294 0 110727 -395.15294 -395.15294 -0.016936431 -0.031287049 -0.025792134 0.0062698908 -395.15294 0 Loop time of 0.596277 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 = -395.151671971 -395.152936092 -395.152936092 Force two-norm initial, final = 0.464492 5.10778e-05 Force max component initial, final = 0.287254 3.75685e-05 Final line search alpha, max atom move = 1 3.75685e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51024 | 0.51024 | 0.51024 | 0.0 | 85.57 Neigh | 0.021852 | 0.021852 | 0.021852 | 0.0 | 3.66 Comm | 0.016521 | 0.016521 | 0.016521 | 0.0 | 2.77 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.03 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.10 Other | | 0.04691 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 110727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110727 -395.18794 -395.18794 -270.23181 -247.8387 -249.29532 -313.56141 -395.18794 0 110800 -395.18983 -395.18983 -3.398909 -0.78608921 -3.3143733 -6.0962646 -395.18983 0 110900 -395.18988 -395.18988 0.11673623 0.23572583 0.21232613 -0.09784327 -395.18988 0 111000 -395.18988 -395.18988 -0.028970806 0.12071061 0.11317208 -0.32079512 -395.18988 0 111100 -395.18988 -395.18988 0.083830508 0.060313759 0.13592836 0.055249401 -395.18988 0 111200 -395.18988 -395.18988 0.0098754258 0.0069695583 0.017051623 0.0056050963 -395.18988 0 111300 -395.18988 -395.18988 0.0016284551 0.00023559694 0.0034542838 0.0011954846 -395.18988 0 111400 -395.18988 -395.18988 0.0031809406 0.00044187813 0.0052685991 0.0038323446 -395.18988 0 111500 -395.18988 -395.18988 -1.7259206e-05 1.0243554e-05 -3.8661256e-05 -2.3359917e-05 -395.18988 0 111600 -395.18988 -395.18988 2.4812197e-06 -4.2108818e-07 -4.537589e-06 1.2402336e-05 -395.18988 0 111700 -395.18988 -395.18988 -6.7510292e-09 -1.919389e-08 -6.0967079e-08 5.9907882e-08 -395.18988 0 111748 -395.18988 -395.18988 -5.7133014e-09 -7.3566784e-09 2.9864592e-09 -1.2769685e-08 -395.18988 0 Loop time of 0.982923 on 1 procs for 1021 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.187937036 -395.189883219 -395.189883219 Force two-norm initial, final = 0.57792 2.2988e-11 Force max component initial, final = 0.37646 1.53282e-11 Final line search alpha, max atom move = 1 1.53282e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83958 | 0.83958 | 0.83958 | 0.0 | 85.42 Neigh | 0.035982 | 0.035982 | 0.035982 | 0.0 | 3.66 Comm | 0.027218 | 0.027218 | 0.027218 | 0.0 | 2.77 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.10 Other | | 0.07896 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111748 -395.22571 -395.22571 -217.204 -175.76172 -240.3766 -235.47368 -395.22571 0 111800 -395.22657 -395.22657 -5.3488013 9.6271259 -14.969443 -10.704087 -395.22657 0 111900 -395.22663 -395.22663 -1.683531 1.1036563 -2.6406233 -3.513626 -395.22663 0 112000 -395.22663 -395.22663 -1.21033 -1.2324066 -1.4494034 -0.94917997 -395.22663 0 112100 -395.22663 -395.22663 -0.0057646557 0.033986787 0.034684119 -0.085964873 -395.22663 0 112200 -395.22663 -395.22663 -0.0052143594 -0.0043436068 -0.0079119173 -0.0033875542 -395.22663 0 112300 -395.22663 -395.22663 0.001033993 -0.0084587596 0.0045307545 0.0070299843 -395.22663 0 112400 -395.22663 -395.22663 -3.1099649e-05 -0.00032411122 0.00061934905 -0.00038853678 -395.22663 0 112500 -395.22663 -395.22663 -2.878028e-05 0.00027270951 -0.00022579354 -0.00013325681 -395.22663 0 112600 -395.22663 -395.22663 -6.234584e-06 -6.1102508e-06 -1.0546677e-05 -2.0468238e-06 -395.22663 0 112626 -395.22663 -395.22663 -1.399129e-07 -2.6213334e-07 -1.6568006e-07 8.0747072e-09 -395.22663 0 Loop time of 0.848932 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 = -395.225709527 -395.226634216 -395.226634216 Force two-norm initial, final = 0.463616 3.9282e-10 Force max component initial, final = 0.288473 3.14502e-10 Final line search alpha, max atom move = 1 3.14502e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72639 | 0.72639 | 0.72639 | 0.0 | 85.56 Neigh | 0.030151 | 0.030151 | 0.030151 | 0.0 | 3.55 Comm | 0.023244 | 0.023244 | 0.023244 | 0.0 | 2.74 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00085282 | 0.00085282 | 0.00085282 | 0.0 | 0.10 Other | | 0.06812 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 112626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112626 -395.25265 -395.25265 -159.49993 -111.25758 -207.465 -159.77723 -395.25265 0 112700 -395.25305 -395.25305 1.2107335 1.2286552 3.3281301 -0.92458472 -395.25305 0 112800 -395.25306 -395.25306 -0.88563189 -0.41911222 -1.361472 -0.87631145 -395.25306 0 112900 -395.25306 -395.25306 -0.25412966 -0.33497143 -0.57796419 0.15054664 -395.25306 0 113000 -395.25306 -395.25306 0.17321295 0.17673017 0.22397333 0.11893536 -395.25306 0 113100 -395.25306 -395.25306 0.0070030055 0.0071629776 0.0027618407 0.011084198 -395.25306 0 113200 -395.25306 -395.25306 0.012713634 0.020637555 0.013254531 0.0042488176 -395.25306 0 113300 -395.25306 -395.25306 0.00062558934 0.0019668203 -0.0015683581 0.0014783058 -395.25306 0 113396 -395.25306 -395.25306 0.00040885856 0.00030866485 0.00044803879 0.00046987204 -395.25306 0 Loop time of 0.722843 on 1 procs for 770 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 = -395.25265338 -395.253058399 -395.253058399 Force two-norm initial, final = 0.345845 8.64858e-07 Force max component initial, final = 0.248899 5.63633e-07 Final line search alpha, max atom move = 1 5.63633e-07 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63153 | 0.63153 | 0.63153 | 0.0 | 87.37 Neigh | 0.012361 | 0.012361 | 0.012361 | 0.0 | 1.71 Comm | 0.019244 | 0.019244 | 0.019244 | 0.0 | 2.66 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.10 Other | | 0.05886 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 113396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113396 -395.26548 -395.26548 -91.276564 -21.314234 -150.20221 -102.31324 -395.26548 0 113400 -395.26554 -395.26554 -157.13896 -155.44269 -112.3649 -203.60928 -395.26554 0 113500 -395.26566 -395.26566 -0.030782206 -0.05262542 -0.061741917 0.022020718 -395.26566 0 113600 -395.26566 -395.26566 0.39377429 0.43559012 0.49013345 0.25559931 -395.26566 0 113700 -395.26566 -395.26566 0.0066513739 0.01163294 -0.00046501059 0.0087861921 -395.26566 0 113800 -395.26566 -395.26566 0.0012220208 0.0060099453 -0.0017562359 -0.00058764712 -395.26566 0 113847 -395.26566 -395.26566 -0.00025375564 0.00082658655 -0.0013883105 -0.00019954294 -395.26566 0 Loop time of 0.439141 on 1 procs for 451 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 = -395.26548434 -395.265662646 -395.265662646 Force two-norm initial, final = 0.222333 1.9707e-06 Force max component initial, final = 0.18016 1.66521e-06 Final line search alpha, max atom move = 1 1.66521e-06 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37997 | 0.37997 | 0.37997 | 0.0 | 86.53 Neigh | 0.010574 | 0.010574 | 0.010574 | 0.0 | 2.41 Comm | 0.011914 | 0.011914 | 0.011914 | 0.0 | 2.71 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.03 Modify | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.10 Other | | 0.03614 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 113847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113847 -395.26385 -395.26385 2.192322 114.6511 -97.45572 -10.618415 -395.26385 0 113900 -395.2639 -395.2639 -0.86989086 -1.5460255 -0.49339423 -0.57025284 -395.2639 0 114000 -395.2639 -395.2639 0.38244923 0.15277898 0.48628621 0.50828251 -395.2639 0 114100 -395.2639 -395.2639 0.2791308 0.36263239 0.27043378 0.20432622 -395.2639 0 114200 -395.2639 -395.2639 -2.7645787 -3.0244321 -3.0077375 -2.2615666 -395.2639 0 114300 -395.2639 -395.2639 0.28778082 0.62511377 0.086999895 0.1512288 -395.2639 0 114400 -395.2639 -395.2639 0.079612337 0.12724452 0.010983565 0.10060892 -395.2639 0 114500 -395.2639 -395.2639 0.014091528 0.0071784394 0.015723022 0.019373124 -395.2639 0 114600 -395.2639 -395.2639 0.011010778 0.018570269 0.0040325733 0.010429492 -395.2639 0 114700 -395.2639 -395.2639 0.0035099525 0.0030650125 0.0019797133 0.0054851316 -395.2639 0 114800 -395.2639 -395.2639 0.0015117498 0.0011242982 0.001333159 0.0020777922 -395.2639 0 114900 -395.2639 -395.2639 0.00069437112 0.00049524568 0.00075976543 0.00082810226 -395.2639 0 115000 -395.2639 -395.2639 7.7172078e-08 3.8647531e-07 -2.3275799e-07 7.7798916e-08 -395.2639 0 115098 -395.2639 -395.2639 -3.014224e-09 -2.9483899e-09 -4.0817734e-09 -2.0125087e-09 -395.2639 0 Loop time of 1.14198 on 1 procs for 1251 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.263853922 -395.26389814 -395.26389814 Force two-norm initial, final = 0.181333 7.76042e-12 Force max component initial, final = 0.137499 4.89603e-12 Final line search alpha, max atom move = 1 4.89603e-12 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0133 | 1.0133 | 1.0133 | 0.0 | 88.73 Neigh | 0.0029242 | 0.0029242 | 0.0029242 | 0.0 | 0.26 Comm | 0.030285 | 0.030285 | 0.030285 | 0.0 | 2.65 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.11 Other | | 0.09405 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 115098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115098 -395.24606 -395.24606 127.06513 284.56192 -46.908403 143.54189 -395.24606 0 115100 -395.24613 -395.24613 -36.050876 -44.42136 -23.800595 -39.930673 -395.24613 0 115200 -395.24644 -395.24644 2.3097134 1.0084392 2.8366105 3.0840905 -395.24644 0 115300 -395.24645 -395.24645 -1.4146421 -1.2339996 -1.7489369 -1.2609898 -395.24645 0 115400 -395.24645 -395.24645 0.053994695 -0.088921257 0.38887059 -0.13796525 -395.24645 0 115500 -395.24645 -395.24645 0.021916153 -0.0051470385 0.047436541 0.023458956 -395.24645 0 115600 -395.24645 -395.24645 0.025361186 0.048836912 0.0040735398 0.023173106 -395.24645 0 115700 -395.24645 -395.24645 0.00063395524 -0.0001477948 0.0014486662 0.00060099435 -395.24645 0 115800 -395.24645 -395.24645 0.00010834767 0.00019023768 1.996495e-05 0.00011484039 -395.24645 0 115879 -395.24645 -395.24645 -2.9132236e-10 5.7514321e-08 -5.7561917e-08 -8.2637064e-10 -395.24645 0 Loop time of 0.727971 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 = linesearch alpha is zero Energy initial, next-to-last, final = -395.246059978 -395.246446759 -395.246446759 Force two-norm initial, final = 0.389812 3.78575e-10 Force max component initial, final = 0.34127 9.30331e-11 Final line search alpha, max atom move = 0.5 4.65166e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63799 | 0.63799 | 0.63799 | 0.0 | 87.64 Neigh | 0.011293 | 0.011293 | 0.011293 | 0.0 | 1.55 Comm | 0.019599 | 0.019599 | 0.019599 | 0.0 | 2.69 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.10 Other | | 0.05824 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 115879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115879 -395.20964 -395.20964 254.65018 439.8752 2.490473 321.58486 -395.20964 0 115900 -395.21101 -395.21101 10.98577 6.5775012 5.240679 21.139129 -395.21101 0 116000 -395.2112 -395.2112 5.578362 -12.313482 9.0365169 20.012051 -395.2112 0 116100 -395.21121 -395.21121 -0.23298789 1.1115612 -0.23725267 -1.5732722 -395.21121 0 116200 -395.21121 -395.21121 -0.024755113 -0.056982407 0.007586288 -0.024869221 -395.21121 0 116300 -395.21121 -395.21121 0.035682957 0.040578469 0.028410782 0.038059622 -395.21121 0 116400 -395.21121 -395.21121 0.014550222 0.0071609149 0.024961624 0.011528127 -395.21121 0 116500 -395.21121 -395.21121 -0.004298626 -0.0054683342 -0.0038341451 -0.0035933986 -395.21121 0 116600 -395.21121 -395.21121 -0.00036060216 0.00010291081 -0.00049721656 -0.00068750072 -395.21121 0 116700 -395.21121 -395.21121 2.6164359e-07 -3.7422311e-07 -3.1770983e-07 1.4768637e-06 -395.21121 0 116781 -395.21121 -395.21121 2.6894483e-06 3.1384784e-06 2.5664098e-06 2.3634567e-06 -395.21121 0 Loop time of 0.864882 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.209644059 -395.211211321 -395.211211321 Force two-norm initial, final = 0.663373 5.65271e-09 Force max component initial, final = 0.52763 3.76437e-09 Final line search alpha, max atom move = 1 3.76437e-09 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73287 | 0.73287 | 0.73287 | 0.0 | 84.74 Neigh | 0.039263 | 0.039263 | 0.039263 | 0.0 | 4.54 Comm | 0.02408 | 0.02408 | 0.02408 | 0.0 | 2.78 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.03 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.10 Other | | 0.06761 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 116781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116781 -395.15592 -395.15592 318.09824 465.34749 42.675113 446.27212 -395.15592 0 116800 -395.15855 -395.15855 -38.512305 -21.763537 -74.122549 -19.650829 -395.15855 0 116900 -395.15889 -395.15889 7.4373449 8.7128854 9.3866691 4.2124802 -395.15889 0 117000 -395.15891 -395.15891 -0.11383405 -0.20305467 -0.2224518 0.084004326 -395.15891 0 117100 -395.15891 -395.15891 0.19638849 0.25986071 0.26118008 0.068124672 -395.15891 0 117200 -395.15891 -395.15891 -0.070439416 -0.080789963 -0.078140027 -0.052388256 -395.15891 0 117300 -395.15891 -395.15891 -0.012027153 -0.012473293 -0.00071735963 -0.022890805 -395.15891 0 117400 -395.15891 -395.15891 -0.014614514 -0.032708821 0.010329902 -0.021464625 -395.15891 0 117500 -395.15891 -395.15891 0.015175432 0.017114854 0.015207093 0.013204347 -395.15891 0 117600 -395.15891 -395.15891 -0.00019010029 -0.00022100461 -0.00017282476 -0.00017647152 -395.15891 0 117700 -395.15891 -395.15891 -3.550619e-06 -4.9240513e-06 -3.2912094e-06 -2.4365963e-06 -395.15891 0 117800 -395.15891 -395.15891 -8.243961e-08 -2.4903367e-08 -6.8874345e-07 4.6632798e-07 -395.15891 0 117900 -395.15891 -395.15891 2.5502692e-08 8.4967102e-08 -2.0722953e-08 1.2263927e-08 -395.15891 0 118000 -395.15891 -395.15891 -2.5041099e-09 -4.9782201e-09 -1.1932151e-08 9.3980413e-09 -395.15891 0 118082 -395.15891 -395.15891 -7.8522837e-09 -3.558579e-09 -8.5720626e-09 -1.1426209e-08 -395.15891 0 Loop time of 1.25609 on 1 procs for 1301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.15592071 -395.158907617 -395.158907617 Force two-norm initial, final = 0.791738 1.94187e-11 Force max component initial, final = 0.558378 1.37129e-11 Final line search alpha, max atom move = 1 1.37129e-11 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0788 | 1.0788 | 1.0788 | 0.0 | 85.88 Neigh | 0.040221 | 0.040221 | 0.040221 | 0.0 | 3.20 Comm | 0.034464 | 0.034464 | 0.034464 | 0.0 | 2.74 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.10 Other | | 0.1011 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 118082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118082 -395.0912 -395.0912 309.85601 338.00842 78.781207 512.7784 -395.0912 0 118100 -395.09503 -395.09503 11.4381 1.0941672 -44.404612 77.624746 -395.09503 0 118200 -395.09564 -395.09564 4.9142928 3.9614637 6.0552244 4.7261902 -395.09564 0 118300 -395.09565 -395.09565 -2.7742756 -2.237293 -2.747928 -3.337606 -395.09565 0 118400 -395.09565 -395.09565 0.074397987 0.8854904 0.47318747 -1.1354839 -395.09565 0 118500 -395.09565 -395.09565 0.23276102 0.3843457 0.145474 0.16846337 -395.09565 0 118600 -395.09565 -395.09565 0.07852955 -0.10066353 -0.091444068 0.42769625 -395.09565 0 118700 -395.09565 -395.09565 -0.00010404543 0.0007631496 0.0015601095 -0.0026353954 -395.09565 0 118800 -395.09565 -395.09565 1.1416372e-05 1.1276713e-05 1.2807145e-05 1.0165257e-05 -395.09565 0 118900 -395.09565 -395.09565 2.285045e-08 2.3183482e-08 3.3788043e-08 1.1579825e-08 -395.09565 0 118920 -395.09565 -395.09565 -1.2302825e-08 -1.215181e-08 -1.2926277e-08 -1.1830389e-08 -395.09565 0 Loop time of 0.823747 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.091199504 -395.095653785 -395.095653785 Force two-norm initial, final = 0.767186 3.0116e-11 Force max component initial, final = 0.615576 1.55273e-11 Final line search alpha, max atom move = 1 1.55273e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69903 | 0.69903 | 0.69903 | 0.0 | 84.86 Neigh | 0.035519 | 0.035519 | 0.035519 | 0.0 | 4.31 Comm | 0.022996 | 0.022996 | 0.022996 | 0.0 | 2.79 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.09 Other | | 0.06527 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 118920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118920 -395.02492 -395.02492 251.76883 128.04114 107.62786 519.63748 -395.02492 0 119000 -395.03018 -395.03018 0.71406399 -15.822768 -2.7945459 20.759505 -395.03018 0 119100 -395.03026 -395.03026 0.15309967 8.0117884 0.77995187 -8.3324413 -395.03026 0 119200 -395.03026 -395.03026 -0.46447487 -1.1049705 -1.0436089 0.75515481 -395.03026 0 119300 -395.03026 -395.03026 -1.1091691 -1.6022903 -1.2299911 -0.49522587 -395.03026 0 119400 -395.03026 -395.03026 0.013257267 0.023167647 -0.0066812295 0.023285382 -395.03026 0 119500 -395.03026 -395.03026 0.001911257 -0.0043458155 0.0045451371 0.0055344494 -395.03026 0 119593 -395.03026 -395.03026 -0.00026071376 0.00052408971 -0.00030258328 -0.0010036477 -395.03026 0 Loop time of 0.664147 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 = -395.02491619 -395.030264485 -395.030264485 Force two-norm initial, final = 0.685595 1.41306e-06 Force max component initial, final = 0.624127 1.20538e-06 Final line search alpha, max atom move = 1 1.20538e-06 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54943 | 0.54943 | 0.54943 | 0.0 | 82.73 Neigh | 0.043813 | 0.043813 | 0.043813 | 0.0 | 6.60 Comm | 0.019145 | 0.019145 | 0.019145 | 0.0 | 2.88 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.09 Other | | 0.05103 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 107 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 : 119593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119593 -394.96255 -394.96255 148.82759 -108.52466 114.7282 440.27922 -394.96255 0 119600 -394.96574 -394.96574 -14.322562 4.6085885 77.833107 -125.40938 -394.96574 0 119700 -394.96709 -394.96709 -18.155421 -6.9166363 -26.538369 -21.011257 -394.96709 0 119800 -394.9671 -394.9671 -0.30111441 -0.23895514 -0.086147233 -0.57824087 -394.9671 0 119900 -394.9671 -394.9671 0.52797782 0.37324552 1.0607009 0.14998703 -394.9671 0 120000 -394.9671 -394.9671 0.038873744 -0.14261349 -0.1165238 0.37575852 -394.9671 0 120100 -394.9671 -394.9671 0.0098423099 0.075208104 -0.01383386 -0.031847314 -394.9671 0 120200 -394.9671 -394.9671 0.033953105 0.0015938437 0.024217275 0.076048195 -394.9671 0 120300 -394.9671 -394.9671 0.011719525 -0.00019497395 -0.04881262 0.084166169 -394.9671 0 120400 -394.9671 -394.9671 -0.0033215718 0.0061859361 -0.0093045902 -0.0068460613 -394.9671 0 120500 -394.9671 -394.9671 -0.0012637838 -0.00044140062 4.540339e-05 -0.0033953541 -394.9671 0 120600 -394.9671 -394.9671 -4.5956184e-05 -3.1356301e-05 -0.00010474743 -1.764822e-06 -394.9671 0 120700 -394.9671 -394.9671 -7.4841375e-06 -6.9763733e-06 -8.7805352e-06 -6.6955041e-06 -394.9671 0 120782 -394.9671 -394.9671 1.2769774e-08 8.0149162e-09 2.3295817e-08 6.9985899e-09 -394.9671 0 Loop time of 1.14313 on 1 procs for 1189 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 = -394.962552318 -394.967098774 -394.967098774 Force two-norm initial, final = 0.591468 3.39903e-11 Force max component initial, final = 0.52908 2.79993e-11 Final line search alpha, max atom move = 1 2.79993e-11 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98128 | 0.98128 | 0.98128 | 0.0 | 85.84 Neigh | 0.039649 | 0.039649 | 0.039649 | 0.0 | 3.47 Comm | 0.031642 | 0.031642 | 0.031642 | 0.0 | 2.77 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.09 Other | | 0.08924 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 100 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 : 120782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120782 -394.90226 -394.90226 54.160583 -247.71588 97.886279 312.31135 -394.90226 0 120800 -394.90471 -394.90471 24.318262 77.820014 19.011451 -23.876677 -394.90471 0 120900 -394.90503 -394.90503 0.078604383 -0.018658815 0.020272151 0.23419981 -394.90503 0 121000 -394.90504 -394.90504 0.46768583 0.39106117 0.6157008 0.39629552 -394.90504 0 121100 -394.90504 -394.90504 -0.087081629 -0.097204458 -0.095435623 -0.068604807 -394.90504 0 121200 -394.90504 -394.90504 0.083783173 0.020389807 0.064934269 0.16602544 -394.90504 0 121300 -394.90504 -394.90504 0.089367889 0.12452644 0.083133121 0.060444107 -394.90504 0 121400 -394.90504 -394.90504 0.12462542 0.10061092 0.0942468 0.17901855 -394.90504 0 121500 -394.90504 -394.90504 0.00040668887 0.008478179 0.00032620726 -0.0075843197 -394.90504 0 121600 -394.90504 -394.90504 -0.026803626 -0.029833078 -0.025695997 -0.024881802 -394.90504 0 121700 -394.90504 -394.90504 7.736582e-05 -0.00016185579 -0.00038803848 0.00078199173 -394.90504 0 121800 -394.90504 -394.90504 0.00045140119 -0.00012510086 0.00034647578 0.0011328287 -394.90504 0 121900 -394.90504 -394.90504 -4.8747168e-05 -4.0388494e-05 1.2929239e-05 -0.00011878225 -394.90504 0 122000 -394.90504 -394.90504 -1.5412928e-08 -1.0927395e-08 -1.2896706e-08 -2.2414683e-08 -394.90504 0 122100 -394.90504 -394.90504 1.8125198e-08 1.5903208e-08 2.8262943e-08 1.0209443e-08 -394.90504 0 122162 -394.90504 -394.90504 5.8166978e-09 1.7349241e-09 1.0423299e-08 5.2918702e-09 -394.90504 0 Loop time of 1.32078 on 1 procs for 1380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.902260486 -394.905036156 -394.905036156 Force two-norm initial, final = 0.515872 1.5482e-11 Force max component initial, final = 0.375436 1.25295e-11 Final line search alpha, max atom move = 1 1.25295e-11 Iterations, force evaluations = 1380 2760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1386 | 1.1386 | 1.1386 | 0.0 | 86.21 Neigh | 0.040561 | 0.040561 | 0.040561 | 0.0 | 3.07 Comm | 0.035708 | 0.035708 | 0.035708 | 0.0 | 2.70 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.02 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.09 Other | | 0.1044 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 89 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 : 122162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122162 -394.84294 -394.84294 71.458267 -172.50084 84.652974 302.22267 -394.84294 0 122200 -394.84549 -394.84549 8.2676731 8.4912182 8.4706903 7.8411108 -394.84549 0 122300 -394.84562 -394.84562 1.8129397 2.0019459 3.3017257 0.13514755 -394.84562 0 122400 -394.84562 -394.84562 0.44630253 0.60450659 0.48745969 0.24694129 -394.84562 0 122500 -394.84562 -394.84562 -0.0048168421 -0.042593737 0.089675692 -0.061532481 -394.84562 0 122600 -394.84562 -394.84562 0.019140633 0.082165178 0.046689648 -0.071432927 -394.84562 0 122700 -394.84562 -394.84562 -0.019841543 -0.015661222 -0.010878274 -0.032985133 -394.84562 0 122800 -394.84562 -394.84562 -0.0011795582 -0.024401658 0.021802341 -0.00093935799 -394.84562 0 122900 -394.84562 -394.84562 -7.1834154e-05 -0.00018033128 -1.6603161e-05 -1.8568026e-05 -394.84562 0 123000 -394.84562 -394.84562 1.055671e-06 2.4549717e-06 6.0302371e-06 -5.3181956e-06 -394.84562 0 123073 -394.84562 -394.84562 9.8417354e-08 1.3779814e-08 1.2888513e-07 1.5258712e-07 -394.84562 0 Loop time of 0.882736 on 1 procs for 911 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 = -394.842941849 -394.845619686 -394.845619686 Force two-norm initial, final = 0.456112 5.81965e-10 Force max component initial, final = 0.363375 1.83438e-10 Final line search alpha, max atom move = 1 1.83438e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75854 | 0.75854 | 0.75854 | 0.0 | 85.93 Neigh | 0.029742 | 0.029742 | 0.029742 | 0.0 | 3.37 Comm | 0.024038 | 0.024038 | 0.024038 | 0.0 | 2.72 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.10 Other | | 0.06939 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 123073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123073 -394.79035 -394.79035 111.24739 -75.434766 77.024555 332.15237 -394.79035 0 123100 -394.79309 -394.79309 58.877921 48.133184 9.3026886 119.19789 -394.79309 0 123200 -394.79329 -394.79329 -1.1449172 -2.420272 -1.034975 0.020495405 -394.79329 0 123300 -394.7933 -394.7933 0.1500683 0.17468999 -0.15108297 0.42659788 -394.7933 0 123400 -394.7933 -394.7933 0.19839693 -0.21055203 0.27597769 0.52976513 -394.7933 0 123500 -394.7933 -394.7933 -0.0094371538 -0.027609717 0.00044929064 -0.0011510348 -394.7933 0 123600 -394.7933 -394.7933 -0.031793712 -0.052244364 -0.016130817 -0.027005955 -394.7933 0 123700 -394.7933 -394.7933 -0.00020974831 -0.00011617643 -0.00028027993 -0.00023278859 -394.7933 0 123782 -394.7933 -394.7933 -1.0473191e-05 -1.6588932e-05 -1.7943483e-05 3.1128416e-06 -394.7933 0 Loop time of 0.674935 on 1 procs for 709 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 = -394.790352426 -394.793300765 -394.793300765 Force two-norm initial, final = 0.448199 6.67397e-08 Force max component initial, final = 0.399449 2.15821e-08 Final line search alpha, max atom move = 1 2.15821e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57122 | 0.57122 | 0.57122 | 0.0 | 84.63 Neigh | 0.03334 | 0.03334 | 0.03334 | 0.0 | 4.94 Comm | 0.018785 | 0.018785 | 0.018785 | 0.0 | 2.78 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.09 Other | | 0.05086 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 123782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123782 -394.74759 -394.74759 138.62441 -11.650243 66.871116 360.65235 -394.74759 0 123800 -394.75033 -394.75033 13.651259 11.866246 13.209713 15.877819 -394.75033 0 123900 -394.75061 -394.75061 0.42751145 0.5501073 -0.33653619 1.0689632 -394.75061 0 124000 -394.75062 -394.75062 -0.0016790667 0.51984801 -0.37552247 -0.14936274 -394.75062 0 124100 -394.75062 -394.75062 0.020361904 -0.056281045 0.083473608 0.033893148 -394.75062 0 124200 -394.75062 -394.75062 0.0039511523 0.0076008267 0.015422527 -0.011169897 -394.75062 0 124300 -394.75062 -394.75062 0.00012572161 0.0010518197 -0.00075245626 7.7801343e-05 -394.75062 0 124400 -394.75062 -394.75062 3.5934698e-05 1.1820292e-05 -0.00010169263 0.00019767643 -394.75062 0 124500 -394.75062 -394.75062 4.721945e-06 3.8768283e-06 5.7758757e-06 4.5131311e-06 -394.75062 0 124600 -394.75062 -394.75062 3.8190258e-09 -1.6093252e-09 1.395816e-08 -8.9175762e-10 -394.75062 0 124700 -394.75062 -394.75062 1.0762565e-08 7.798796e-09 8.7558435e-09 1.5733055e-08 -394.75062 0 124800 -394.75062 -394.75062 -2.7066357e-09 -3.4762032e-09 -1.6640181e-09 -2.9796859e-09 -394.75062 0 124804 -394.75062 -394.75062 -1.6519393e-09 -1.9741244e-09 -1.0993338e-09 -1.8823596e-09 -394.75062 0 Loop time of 0.990102 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.747592721 -394.750617541 -394.750617541 Force two-norm initial, final = 0.467969 3.87908e-12 Force max component initial, final = 0.433842 2.37578e-12 Final line search alpha, max atom move = 1 2.37578e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85485 | 0.85485 | 0.85485 | 0.0 | 86.34 Neigh | 0.02802 | 0.02802 | 0.02802 | 0.0 | 2.83 Comm | 0.026737 | 0.026737 | 0.026737 | 0.0 | 2.70 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.10 Other | | 0.07932 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 124804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124804 -394.7156 -394.7156 151.95897 28.043231 49.90582 377.92784 -394.7156 0 124900 -394.71836 -394.71836 -0.50739989 -2.0238598 2.5835506 -2.0818905 -394.71836 0 125000 -394.71838 -394.71838 0.93588437 0.47120776 1.0137246 1.3227208 -394.71838 0 125100 -394.71838 -394.71838 0.12672312 0.17804163 -0.020566072 0.2226938 -394.71838 0 125200 -394.71838 -394.71838 -0.11543061 -0.12102144 0.0025249783 -0.22779537 -394.71838 0 125300 -394.71838 -394.71838 -0.032040212 -0.044954963 -0.046514587 -0.004651085 -394.71838 0 125400 -394.71838 -394.71838 -0.062907542 -0.055467272 0.026772131 -0.16002749 -394.71838 0 125500 -394.71838 -394.71838 -0.0048352544 -0.0058177183 -0.0058214809 -0.0028665641 -394.71838 0 125600 -394.71838 -394.71838 -0.00017511737 -0.0002545542 5.0858348e-05 -0.00032165626 -394.71838 0 125700 -394.71838 -394.71838 -8.0431691e-08 -2.9650173e-06 1.2969877e-06 1.4267346e-06 -394.71838 0 125800 -394.71838 -394.71838 -5.6085236e-09 1.6658688e-08 -1.4138887e-08 -1.9345372e-08 -394.71838 0 125847 -394.71838 -394.71838 9.2516555e-09 -1.9268369e-08 1.0088304e-09 4.6014505e-08 -394.71838 0 Loop time of 0.986462 on 1 procs for 1043 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.715601989 -394.718377624 -394.718377624 Force two-norm initial, final = 0.48202 6.14002e-11 Force max component initial, final = 0.454767 5.53684e-11 Final line search alpha, max atom move = 1 5.53684e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8437 | 0.8437 | 0.8437 | 0.0 | 85.53 Neigh | 0.037871 | 0.037871 | 0.037871 | 0.0 | 3.84 Comm | 0.026587 | 0.026587 | 0.026587 | 0.0 | 2.70 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.10 Other | | 0.07714 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 125847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125847 -394.69388 -394.69388 148.6239 48.114257 26.230214 371.52724 -394.69388 0 125900 -394.69601 -394.69601 -3.3426752 -3.618559 -2.4976359 -3.9118307 -394.69601 0 126000 -394.69609 -394.69609 -0.49147622 0.32082674 -1.9103064 0.11505098 -394.69609 0 126100 -394.69609 -394.69609 -0.035435979 -0.064471966 0.035360098 -0.077196069 -394.69609 0 126200 -394.69609 -394.69609 0.59946785 0.74009492 0.77022934 0.28807929 -394.69609 0 126300 -394.69609 -394.69609 0.049120431 0.040117843 0.050367697 0.056875752 -394.69609 0 126400 -394.69609 -394.69609 0.0052735393 0.0037333217 0.0091641778 0.0029231185 -394.69609 0 126500 -394.69609 -394.69609 0.0088140032 0.011749348 0.0053321569 0.0093605041 -394.69609 0 126600 -394.69609 -394.69609 -4.9652469e-05 -1.9801182e-05 -1.1869624e-05 -0.0001172866 -394.69609 0 126700 -394.69609 -394.69609 -2.9454274e-07 2.1310996e-06 -1.4455133e-06 -1.5692145e-06 -394.69609 0 126800 -394.69609 -394.69609 -7.7274667e-08 -6.7928581e-08 -7.9158978e-08 -8.4736442e-08 -394.69609 0 126862 -394.69609 -394.69609 -6.4263538e-09 -4.5203869e-09 -9.8036473e-09 -4.9550274e-09 -394.69609 0 Loop time of 0.967269 on 1 procs for 1015 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 = -394.693884919 -394.69608786 -394.69608786 Force two-norm initial, final = 0.468615 1.45195e-11 Force max component initial, final = 0.447211 1.18047e-11 Final line search alpha, max atom move = 1 1.18047e-11 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8312 | 0.8312 | 0.8312 | 0.0 | 85.93 Neigh | 0.031763 | 0.031763 | 0.031763 | 0.0 | 3.28 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 2.70 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.10 Other | | 0.07709 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 78 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 : 126862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126862 -394.68077 -394.68077 120.85499 43.185816 -1.1420235 320.52117 -394.68077 0 126900 -394.68208 -394.68208 4.518781 4.6758968 3.7598142 5.1206319 -394.68208 0 127000 -394.68216 -394.68216 1.132582 0.98805677 0.9389282 1.4707611 -394.68216 0 127100 -394.68216 -394.68216 -0.55913585 -0.42467718 0.29729513 -1.5500255 -394.68216 0 127200 -394.68216 -394.68216 -0.59228128 0.026300822 -0.81048392 -0.99266074 -394.68216 0 127300 -394.68216 -394.68216 -0.48412185 -0.60331952 -0.2179826 -0.63106344 -394.68216 0 127338 -394.68216 -394.68216 0.056303518 0.037296479 0.11420821 0.017405863 -394.68216 0 Loop time of 0.47471 on 1 procs for 476 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 = -394.680772051 -394.682161363 -394.682161363 Force two-norm initial, final = 0.40083 0.000152834 Force max component initial, final = 0.385932 0.000137557 Final line search alpha, max atom move = 1 0.000137557 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39005 | 0.39005 | 0.39005 | 0.0 | 82.17 Neigh | 0.033965 | 0.033965 | 0.033965 | 0.0 | 7.15 Comm | 0.013731 | 0.013731 | 0.013731 | 0.0 | 2.89 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.02 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.10 Other | | 0.0364 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 81 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 : 127338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127338 -394.67372 -394.67372 74.016072 21.423448 -24.73037 225.35514 -394.67372 0 127400 -394.67433 -394.67433 -13.262418 -26.489602 -34.987417 21.689765 -394.67433 0 127500 -394.67435 -394.67435 -0.23866493 0.13592406 -0.18605187 -0.66586698 -394.67435 0 127600 -394.67435 -394.67435 -0.24216438 -0.064480504 -0.42479477 -0.23721786 -394.67435 0 127700 -394.67435 -394.67435 -0.17877829 -0.28188359 -0.13514725 -0.11930402 -394.67435 0 127800 -394.67435 -394.67435 0.0022755272 0.016011883 -0.0086041046 -0.00058119696 -394.67435 0 127900 -394.67435 -394.67435 0.0069350454 0.0085260308 0.0031553673 0.009123738 -394.67435 0 127936 -394.67435 -394.67435 0.00064613657 0.0023053514 -0.0011654429 0.00079850113 -394.67435 0 Loop time of 0.583693 on 1 procs for 598 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.673719538 -394.674347592 -394.674347592 Force two-norm initial, final = 0.281327 4.03944e-06 Force max component initial, final = 0.271409 2.77689e-06 Final line search alpha, max atom move = 1 2.77689e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49114 | 0.49114 | 0.49114 | 0.0 | 84.14 Neigh | 0.029719 | 0.029719 | 0.029719 | 0.0 | 5.09 Comm | 0.016374 | 0.016374 | 0.016374 | 0.0 | 2.81 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.10 Other | | 0.04575 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 127936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127936 -394.67049 -394.67049 31.932581 12.701699 -36.050769 119.14681 -394.67049 0 128000 -394.67066 -394.67066 1.2405349 3.1527802 0.68427567 -0.11545122 -394.67066 0 128100 -394.67067 -394.67067 0.38810909 0.69190181 0.23606847 0.23635698 -394.67067 0 128200 -394.67067 -394.67067 0.36286186 0.16355278 0.29059924 0.63443358 -394.67067 0 128300 -394.67067 -394.67067 -0.1839513 -0.18614491 -0.2741293 -0.091579696 -394.67067 0 128400 -394.67067 -394.67067 0.012775483 0.034071655 0.022781915 -0.018527121 -394.67067 0 128500 -394.67067 -394.67067 0.0084004365 -0.0001594724 0.020743159 0.0046176228 -394.67067 0 128600 -394.67067 -394.67067 0.011638155 0.0030750701 0.028044497 0.0037948993 -394.67067 0 128700 -394.67067 -394.67067 0.0026437876 0.012093295 -0.0040368957 -0.00012503698 -394.67067 0 128800 -394.67067 -394.67067 -0.0038283191 -0.0049288565 -0.0040939248 -0.0024621759 -394.67067 0 128811 -394.67067 -394.67067 0.0029105445 0.0022315879 0.0038185896 0.002681456 -394.67067 0 Loop time of 0.817825 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 = -394.670492929 -394.670666911 -394.670666911 Force two-norm initial, final = 0.154181 6.36077e-06 Force max component initial, final = 0.143516 4.60022e-06 Final line search alpha, max atom move = 1 4.60022e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71818 | 0.71818 | 0.71818 | 0.0 | 87.82 Neigh | 0.010404 | 0.010404 | 0.010404 | 0.0 | 1.27 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 2.65 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00081873 | 0.00081873 | 0.00081873 | 0.0 | 0.10 Other | | 0.06654 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 128811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128811 -394.67008 -394.67008 5.0193639 29.43328 -33.677169 19.301981 -394.67008 0 128900 -394.6701 -394.6701 1.0591433 1.5704889 0.53701263 1.0699284 -394.6701 0 129000 -394.6701 -394.6701 0.55435661 -0.10943245 1.1173418 0.65516043 -394.6701 0 129100 -394.6701 -394.6701 -0.047047618 0.15929894 -0.48463194 0.18419015 -394.6701 0 129200 -394.6701 -394.6701 0.016616413 0.025161102 0.010477893 0.014210244 -394.6701 0 129276 -394.6701 -394.6701 0.00037825351 0.00064469646 0.00084712806 -0.00035706398 -394.6701 0 Loop time of 0.422146 on 1 procs for 465 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 = -394.670080254 -394.670095991 -394.670095991 Force two-norm initial, final = 0.0593269 3.4158e-06 Force max component initial, final = 0.0405679 1.02053e-06 Final line search alpha, max atom move = 1 1.02053e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37483 | 0.37483 | 0.37483 | 0.0 | 88.79 Neigh | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.18 Comm | 0.011073 | 0.011073 | 0.011073 | 0.0 | 2.62 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.09 Other | | 0.03503 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 129276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129276 -394.67258 -394.67258 -19.365618 50.239672 -27.869577 -80.466949 -394.67258 0 129300 -394.67266 -394.67266 -3.2251699 -2.3151399 -3.8184582 -3.5419117 -394.67266 0 129400 -394.67267 -394.67267 0.26271384 0.78067241 1.3326667 -1.3251976 -394.67267 0 129500 -394.67267 -394.67267 0.18799727 0.051306437 0.95722013 -0.44453475 -394.67267 0 129600 -394.67267 -394.67267 0.20298587 0.30780307 0.11066568 0.19048887 -394.67267 0 129700 -394.67267 -394.67267 -0.0058740236 -0.0037825096 -0.0073033788 -0.0065361824 -394.67267 0 129800 -394.67267 -394.67267 -0.0018855948 -0.0019038178 -0.0016338266 -0.0021191399 -394.67267 0 129900 -394.67267 -394.67267 -0.00019399071 0.00080720478 -0.0024617951 0.0010726181 -394.67267 0 129972 -394.67267 -394.67267 -0.00056961711 -0.00062214995 -0.00045888865 -0.00062781274 -394.67267 0 Loop time of 0.701029 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 = -394.672579057 -394.67267158 -394.67267158 Force two-norm initial, final = 0.121221 1.40166e-06 Force max component initial, final = 0.0969322 7.56312e-07 Final line search alpha, max atom move = 1 7.56312e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61029 | 0.61029 | 0.61029 | 0.0 | 87.06 Neigh | 0.012284 | 0.012284 | 0.012284 | 0.0 | 1.75 Comm | 0.019155 | 0.019155 | 0.019155 | 0.0 | 2.73 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Other | | 0.05843 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 129972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129972 -394.67906 -394.67906 -58.338951 46.151244 -31.61819 -189.54991 -394.67906 0 130000 -394.67946 -394.67946 -3.5967707 0.46648913 -6.2053241 -5.0514772 -394.67946 0 130100 -394.67952 -394.67952 -0.51524549 1.2830672 -2.6566312 -0.17217247 -394.67952 0 130200 -394.67952 -394.67952 -0.08675221 0.00093894197 -0.18289448 -0.078301095 -394.67952 0 130300 -394.67952 -394.67952 -0.038272591 0.0004193881 -0.081144682 -0.034092478 -394.67952 0 130400 -394.67952 -394.67952 0.010120086 0.0079385391 0.02692696 -0.0045052412 -394.67952 0 130500 -394.67952 -394.67952 -0.0031389256 -0.0018739703 -0.00047196585 -0.0070708407 -394.67952 0 130600 -394.67952 -394.67952 0.00065639472 0.0014357438 0.0011031711 -0.00056973077 -394.67952 0 130700 -394.67952 -394.67952 1.8894951e-06 5.6982246e-06 -2.2232377e-06 2.1934984e-06 -394.67952 0 130787 -394.67952 -394.67952 1.8120862e-08 -2.4709652e-08 1.1039055e-07 -3.1318308e-08 -394.67952 0 Loop time of 0.753118 on 1 procs for 815 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 = -394.679058783 -394.679516712 -394.679516712 Force two-norm initial, final = 0.243193 1.55399e-10 Force max component initial, final = 0.228326 1.3296e-10 Final line search alpha, max atom move = 1 1.3296e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65772 | 0.65772 | 0.65772 | 0.0 | 87.33 Neigh | 0.013848 | 0.013848 | 0.013848 | 0.0 | 1.84 Comm | 0.020085 | 0.020085 | 0.020085 | 0.0 | 2.67 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.10 Other | | 0.06058 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 130787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130787 -394.69169 -394.69169 -113.37576 14.699284 -47.624571 -307.202 -394.69169 0 130800 -394.69264 -394.69264 23.469207 13.852406 17.719009 38.836206 -394.69264 0 130900 -394.69291 -394.69291 -2.8756653 4.4682356 -9.5802441 -3.5149875 -394.69291 0 131000 -394.69292 -394.69292 1.3352191 -0.11969011 3.0127606 1.1125867 -394.69292 0 131100 -394.69292 -394.69292 -0.14907747 -0.36120565 -0.086101113 7.4343903e-05 -394.69292 0 131200 -394.69292 -394.69292 -0.0014174533 -0.0049075901 0.0031696246 -0.0025143945 -394.69292 0 131300 -394.69292 -394.69292 0.046009432 0.0026350669 0.084008328 0.0513849 -394.69292 0 131400 -394.69292 -394.69292 0.023321894 0.037852408 0.0038365436 0.02827673 -394.69292 0 131500 -394.69292 -394.69292 -0.017964509 -0.022731292 -0.013554338 -0.017607898 -394.69292 0 131600 -394.69292 -394.69292 -0.0066362497 0.0062748839 -0.017875479 -0.0083081541 -394.69292 0 131700 -394.69292 -394.69292 -0.0048348021 0.004038328 -0.015988135 -0.0025545994 -394.69292 0 131800 -394.69292 -394.69292 -0.0007197789 -0.0014674918 2.4690222e-06 -0.00069431389 -394.69292 0 131900 -394.69292 -394.69292 -0.0011673397 -0.0021448364 -0.00034971634 -0.0010074665 -394.69292 0 131926 -394.69292 -394.69292 5.126989e-05 4.9635021e-05 5.5009435e-05 4.9165215e-05 -394.69292 0 Loop time of 1.09828 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 = -394.691688192 -394.692918903 -394.692918903 Force two-norm initial, final = 0.383299 1.37603e-07 Force max component initial, final = 0.370002 6.62391e-08 Final line search alpha, max atom move = 1 6.62391e-08 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93284 | 0.93284 | 0.93284 | 0.0 | 84.94 Neigh | 0.045592 | 0.045592 | 0.045592 | 0.0 | 4.15 Comm | 0.031016 | 0.031016 | 0.031016 | 0.0 | 2.82 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.10 Other | | 0.08754 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 108 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 : 131926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131926 -394.71384 -394.71384 -171.37105 -24.232638 -70.001424 -419.87908 -394.71384 0 132000 -394.71618 -394.71618 -10.003099 -3.699969 -25.534355 -0.77497372 -394.71618 0 132100 -394.71624 -394.71624 0.13289765 0.74812481 -3.5596263 3.2101944 -394.71624 0 132200 -394.71624 -394.71624 1.1041663 1.2889761 2.3366015 -0.31307858 -394.71624 0 132300 -394.71624 -394.71624 0.032690294 -0.039817216 -0.22041857 0.35830667 -394.71624 0 132326 -394.71624 -394.71624 0.0039748581 0.0075099061 0.040118803 -0.035704135 -394.71624 0 Loop time of 0.422887 on 1 procs for 400 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 = -394.713838459 -394.716238965 -394.716238965 Force two-norm initial, final = 0.5254 8.87837e-05 Force max component initial, final = 0.505596 4.82907e-05 Final line search alpha, max atom move = 1 4.82907e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34122 | 0.34122 | 0.34122 | 0.0 | 80.69 Neigh | 0.036034 | 0.036034 | 0.036034 | 0.0 | 8.52 Comm | 0.012466 | 0.012466 | 0.012466 | 0.0 | 2.95 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.02 Modify | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.09 Other | | 0.03272 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 132326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132326 -394.74951 -394.74951 -214.39949 -46.827701 -89.63081 -506.73995 -394.74951 0 132400 -394.75295 -394.75295 4.4821434 1.271574 5.9349788 6.2398774 -394.75295 0 132500 -394.75313 -394.75313 -1.8581463 -2.1843504 -1.6561217 -1.7339666 -394.75313 0 132600 -394.75313 -394.75313 0.28941469 -0.35056386 0.32384 0.89496792 -394.75313 0 132700 -394.75313 -394.75313 0.24918338 0.41162641 0.20254107 0.13338266 -394.75313 0 132800 -394.75313 -394.75313 0.051757133 0.0017485975 0.084997712 0.06852509 -394.75313 0 132900 -394.75313 -394.75313 0.0031469373 0.095507369 -0.044484453 -0.041582104 -394.75313 0 133000 -394.75313 -394.75313 1.2642947e-05 0.00047018256 3.7666745e-05 -0.00046992046 -394.75313 0 133100 -394.75313 -394.75313 0.00030880984 0.00034588575 0.00032857962 0.00025196415 -394.75313 0 133200 -394.75313 -394.75313 3.2924368e-09 4.4575473e-07 8.1795338e-07 -1.2538308e-06 -394.75313 0 133300 -394.75313 -394.75313 1.5232257e-08 7.8231466e-09 4.0003435e-10 3.7473591e-08 -394.75313 0 133353 -394.75313 -394.75313 -2.2310072e-09 -1.3612478e-09 -6.5357921e-09 1.2040182e-09 -394.75313 0 Loop time of 0.996008 on 1 procs for 1027 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 = -394.749509544 -394.753130219 -394.753130219 Force two-norm initial, final = 0.63762 9.93758e-12 Force max component initial, final = 0.609975 7.86363e-12 Final line search alpha, max atom move = 1 7.86363e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84398 | 0.84398 | 0.84398 | 0.0 | 84.74 Neigh | 0.042968 | 0.042968 | 0.042968 | 0.0 | 4.31 Comm | 0.028317 | 0.028317 | 0.028317 | 0.0 | 2.84 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.10 Other | | 0.07956 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 110 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 : 133353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133353 -394.80154 -394.80154 -230.73889 -40.408239 -100.31794 -551.4905 -394.80154 0 133400 -394.80572 -394.80572 -3.2191515 -1.1268587 -1.5059059 -7.02469 -394.80572 0 133500 -394.8059 -394.8059 -0.30370726 -0.10941475 -0.19849688 -0.60321015 -394.8059 0 133600 -394.8059 -394.8059 -0.11450702 -0.47473578 0.10980372 0.021410986 -394.8059 0 133700 -394.8059 -394.8059 -0.03902849 -0.13703094 -0.027308847 0.047254315 -394.8059 0 133800 -394.8059 -394.8059 -0.11491916 -0.0030493741 -0.072951159 -0.26875696 -394.8059 0 133900 -394.8059 -394.8059 -0.0093734241 -0.011663349 -0.0018415901 -0.014615333 -394.8059 0 134000 -394.8059 -394.8059 0.00012640555 0.00059745272 -0.0002704758 5.2239729e-05 -394.8059 0 134100 -394.8059 -394.8059 -2.4811588e-06 3.0372188e-05 -2.9061304e-05 -8.7543599e-06 -394.8059 0 134200 -394.8059 -394.8059 -9.8504559e-08 -6.9719066e-07 6.2007732e-07 -2.1840034e-07 -394.8059 0 134300 -394.8059 -394.8059 -1.073974e-08 -5.9924335e-08 -2.3770787e-09 3.0082193e-08 -394.8059 0 134400 -394.8059 -394.8059 -4.3280979e-10 1.3034427e-09 -1.741392e-09 -8.6048009e-10 -394.8059 0 134441 -394.8059 -394.8059 5.0096079e-09 9.683601e-09 3.2987439e-09 2.0464787e-09 -394.8059 0 Loop time of 1.03563 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.801538293 -394.805904421 -394.805904421 Force two-norm initial, final = 0.695143 1.26315e-11 Force max component initial, final = 0.663554 1.16455e-11 Final line search alpha, max atom move = 1 1.16455e-11 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88199 | 0.88199 | 0.88199 | 0.0 | 85.16 Neigh | 0.040203 | 0.040203 | 0.040203 | 0.0 | 3.88 Comm | 0.028825 | 0.028825 | 0.028825 | 0.0 | 2.78 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.03 Modify | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.10 Other | | 0.08332 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 106 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 : 134441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134441 -394.8698 -394.8698 -217.24404 2.4681185 -101.86483 -552.33542 -394.8698 0 134500 -394.87407 -394.87407 53.372974 94.973779 77.316877 -12.171733 -394.87407 0 134600 -394.8742 -394.8742 0.20414597 0.84422167 -0.58949345 0.35770969 -394.8742 0 134700 -394.8742 -394.8742 0.27079861 0.58811272 0.21208712 0.012196005 -394.8742 0 134800 -394.8742 -394.8742 -0.62501022 -0.52096206 -1.0581306 -0.29593799 -394.8742 0 134900 -394.8742 -394.8742 0.020857958 0.026270428 0.0029637978 0.033339649 -394.8742 0 135000 -394.8742 -394.8742 -0.0024377006 -0.006288176 -0.01016387 0.0091389442 -394.8742 0 135100 -394.8742 -394.8742 -0.0008453811 -0.00011015246 -0.0004175229 -0.0020084679 -394.8742 0 135200 -394.8742 -394.8742 -2.9240957e-05 -3.3474969e-05 -3.2074879e-05 -2.2173024e-05 -394.8742 0 135300 -394.8742 -394.8742 2.9990494e-09 5.3295081e-09 9.9556046e-09 -6.2879644e-09 -394.8742 0 135400 -394.8742 -394.8742 -5.2798637e-09 -6.3868158e-09 -6.5836544e-09 -2.8691209e-09 -394.8742 0 135431 -394.8742 -394.8742 -1.1318045e-10 1.6296205e-10 -2.5823226e-10 -2.4427112e-10 -394.8742 0 Loop time of 0.910425 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 = -394.869796033 -394.874199311 -394.874199311 Force two-norm initial, final = 0.696698 1.2989e-12 Force max component initial, final = 0.664275 3.29507e-13 Final line search alpha, max atom move = 1 3.29507e-13 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78536 | 0.78536 | 0.78536 | 0.0 | 86.26 Neigh | 0.02589 | 0.02589 | 0.02589 | 0.0 | 2.84 Comm | 0.02545 | 0.02545 | 0.02545 | 0.0 | 2.80 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00094175 | 0.00094175 | 0.00094175 | 0.0 | 0.10 Other | | 0.07258 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 66 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 : 135431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135431 -394.95079 -394.95079 -178.36938 87.886562 -100.40904 -522.58567 -394.95079 0 135500 -394.95464 -394.95464 -22.86256 10.219854 -54.148745 -24.658791 -394.95464 0 135600 -394.95475 -394.95475 0.063548112 -0.080116478 0.080984638 0.18977617 -394.95475 0 135700 -394.95475 -394.95475 -0.56887794 -0.38866474 -0.52664731 -0.79132178 -394.95475 0 135800 -394.95475 -394.95475 -0.0068768828 -0.017632942 -0.0038784934 0.00088078677 -394.95475 0 135900 -394.95475 -394.95475 -0.0019630656 0.00057173475 -0.0035375237 -0.0029234078 -394.95475 0 136000 -394.95475 -394.95475 -0.00028155088 -0.0026650484 0.001580761 0.00023963474 -394.95475 0 136100 -394.95475 -394.95475 -0.00023021937 0.00043765302 -0.0009060966 -0.00022221452 -394.95475 0 136200 -394.95475 -394.95475 -1.2186587e-06 -2.2307099e-06 -8.1904493e-07 -6.062211e-07 -394.95475 0 136300 -394.95475 -394.95475 -1.5205441e-08 -1.2555503e-08 -3.4329249e-08 1.2684293e-09 -394.95475 0 136400 -394.95475 -394.95475 6.4304099e-09 2.233209e-08 2.6320787e-09 -5.6729394e-09 -394.95475 0 136405 -394.95475 -394.95475 -7.9854233e-09 -2.4459885e-08 -3.9243536e-09 4.4279687e-09 -394.95475 0 Loop time of 0.943242 on 1 procs for 974 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.95078885 -394.954751492 -394.954751492 Force two-norm initial, final = 0.670013 3.03616e-11 Force max component initial, final = 0.628248 2.93894e-11 Final line search alpha, max atom move = 1 2.93894e-11 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79832 | 0.79832 | 0.79832 | 0.0 | 84.64 Neigh | 0.04122 | 0.04122 | 0.04122 | 0.0 | 4.37 Comm | 0.026751 | 0.026751 | 0.026751 | 0.0 | 2.84 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.11 Other | | 0.07573 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136405 -395.03824 -395.03824 -130.89295 201.93793 -105.51078 -489.10598 -395.03824 0 136500 -395.04183 -395.04183 -12.889017 -4.7669767 -7.1409323 -26.759143 -395.04183 0 136600 -395.04185 -395.04185 0.94083099 1.5250533 0.42312875 0.87431095 -395.04185 0 136700 -395.04185 -395.04185 -0.014200428 0.20252338 0.073118885 -0.31824355 -395.04185 0 136800 -395.04185 -395.04185 -0.036078767 0.0059135281 -0.053890981 -0.060258847 -395.04185 0 136900 -395.04185 -395.04185 -0.012038323 -0.0037087627 -0.020617371 -0.011788836 -395.04185 0 137000 -395.04185 -395.04185 -0.0062355495 0.0073316792 -0.018082411 -0.0079559167 -395.04185 0 137100 -395.04185 -395.04185 -0.0035926725 -0.0016627395 -0.0066394133 -0.0024758646 -395.04185 0 137200 -395.04185 -395.04185 -0.00097701457 -0.00097194604 -0.0010997301 -0.00085936757 -395.04185 0 137300 -395.04185 -395.04185 -1.8637223e-07 -4.6092574e-07 2.3075526e-07 -3.2894623e-07 -395.04185 0 137398 -395.04185 -395.04185 -5.8338205e-08 -7.3802571e-08 -5.6587122e-08 -4.4624921e-08 -395.04185 0 Loop time of 0.94786 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.038244466 -395.041854464 -395.041854464 Force two-norm initial, final = 0.668568 1.2505e-10 Force max component initial, final = 0.58782 8.86403e-11 Final line search alpha, max atom move = 1 8.86403e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81898 | 0.81898 | 0.81898 | 0.0 | 86.40 Neigh | 0.022562 | 0.022562 | 0.022562 | 0.0 | 2.38 Comm | 0.026409 | 0.026409 | 0.026409 | 0.0 | 2.79 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.11 Other | | 0.07868 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 137398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137398 -395.12703 -395.12703 -172.05579 152.9964 -125.65457 -543.50921 -395.12703 0 137400 -395.12734 -395.12734 -66.994841 -101.04917 -85.463303 -14.472046 -395.12734 0 137500 -395.13165 -395.13165 -5.9696488 -0.54455521 -5.6982828 -11.666108 -395.13165 0 137600 -395.13169 -395.13169 -0.12463682 0.077951735 -0.2377815 -0.21408069 -395.13169 0 137700 -395.1317 -395.1317 -0.21996724 0.19188898 -0.057937257 -0.79385345 -395.1317 0 137800 -395.1317 -395.1317 0.30437454 0.43911159 0.2955884 0.17842363 -395.1317 0 137900 -395.1317 -395.1317 -0.30100512 -0.0789752 -0.83886929 0.014829138 -395.1317 0 138000 -395.1317 -395.1317 -0.042544359 -0.028562803 -0.048249203 -0.05082107 -395.1317 0 138100 -395.1317 -395.1317 0.040552439 0.034754143 0.064346998 0.022556177 -395.1317 0 138200 -395.1317 -395.1317 0.0018189721 -5.8055166e-05 0.0019002658 0.0036147056 -395.1317 0 138300 -395.1317 -395.1317 0.0011208499 0.001106691 -0.00065488352 0.0029107422 -395.1317 0 138400 -395.1317 -395.1317 0.0012361483 0.0013911009 0.0014410748 0.00087626913 -395.1317 0 138500 -395.1317 -395.1317 0.00028040491 0.00020746358 0.00042646577 0.00020728539 -395.1317 0 138600 -395.1317 -395.1317 2.1023302e-07 -5.0997335e-07 5.67093e-07 5.7357942e-07 -395.1317 0 138691 -395.1317 -395.1317 2.6834553e-08 -2.9530475e-08 4.4857713e-08 6.517642e-08 -395.1317 0 Loop time of 1.24175 on 1 procs for 1293 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127033509 -395.13169555 -395.13169555 Force two-norm initial, final = 0.718882 1.04e-10 Force max component initial, final = 0.653066 7.83367e-11 Final line search alpha, max atom move = 1 7.83367e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0664 | 1.0664 | 1.0664 | 0.0 | 85.88 Neigh | 0.036111 | 0.036111 | 0.036111 | 0.0 | 2.91 Comm | 0.034792 | 0.034792 | 0.034792 | 0.0 | 2.80 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0013237 | 0.0013237 | 0.0013237 | 0.0 | 0.11 Other | | 0.1029 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138691 -395.21796 -395.21796 -265.41965 -56.311447 -134.04833 -605.89918 -395.21796 0 138700 -395.22186 -395.22186 64.73253 71.595984 59.146437 63.45517 -395.22186 0 138800 -395.22335 -395.22335 -1.6171513 -0.30555995 -2.3789325 -2.1669616 -395.22335 0 138900 -395.22336 -395.22336 -1.830207 -1.8880783 -3.4813377 -0.12120518 -395.22336 0 139000 -395.22336 -395.22336 -0.69165281 -1.5493637 -0.1325277 -0.39306704 -395.22336 0 139100 -395.22336 -395.22336 0.14375853 0.1036841 0.18285984 0.14473164 -395.22336 0 139200 -395.22336 -395.22336 0.08625804 0.051821421 0.1846986 0.022254095 -395.22336 0 139300 -395.22336 -395.22336 0.032789271 0.02384163 0.037032922 0.037493261 -395.22336 0 139400 -395.22336 -395.22336 -0.11629833 -0.13149729 -0.2012535 -0.0161442 -395.22336 0 139500 -395.22336 -395.22336 -0.0060784007 -0.002574157 -0.00418221 -0.011478835 -395.22336 0 139600 -395.22336 -395.22336 2.78552e-05 -0.00092812628 4.5854364e-05 0.00096583752 -395.22336 0 139700 -395.22336 -395.22336 -0.0016098755 -0.0010169968 -0.0019433018 -0.0018693278 -395.22336 0 139800 -395.22336 -395.22336 -8.0138258e-05 -0.00059839379 -0.00033797878 0.00069595779 -395.22336 0 139900 -395.22336 -395.22336 -7.6819666e-07 4.5139627e-08 -1.3734218e-05 1.1384488e-05 -395.22336 0 140000 -395.22336 -395.22336 -5.0209875e-07 -8.3025012e-07 2.641663e-08 -7.0246275e-07 -395.22336 0 140084 -395.22336 -395.22336 4.7376972e-08 4.0841406e-08 5.3810666e-08 4.7478844e-08 -395.22336 0 Loop time of 1.29671 on 1 procs for 1393 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 = -395.217961085 -395.223363858 -395.223363858 Force two-norm initial, final = 0.775896 1.00209e-10 Force max component initial, final = 0.727829 6.46158e-11 Final line search alpha, max atom move = 1 6.46158e-11 Iterations, force evaluations = 1393 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1197 | 1.1197 | 1.1197 | 0.0 | 86.35 Neigh | 0.031315 | 0.031315 | 0.031315 | 0.0 | 2.41 Comm | 0.036452 | 0.036452 | 0.036452 | 0.0 | 2.81 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.02 Modify | 0.0013244 | 0.0013244 | 0.0013244 | 0.0 | 0.10 Other | | 0.1076 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 140084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140084 -395.30685 -395.30685 -337.59223 -275.11051 -125.03057 -612.63561 -395.30685 0 140100 -395.31128 -395.31128 -87.117162 -28.108435 -150.5279 -82.71515 -395.31128 0 140200 -395.31182 -395.31182 -0.5617728 -0.01550339 0.77232981 -2.4421448 -395.31182 0 140300 -395.31182 -395.31182 0.032751178 0.1544323 0.16731719 -0.22349595 -395.31182 0 140400 -395.31182 -395.31182 -0.23575744 -0.13845327 -0.13143233 -0.43738671 -395.31182 0 140500 -395.31182 -395.31182 0.072954101 -0.017983043 0.48009354 -0.2432482 -395.31182 0 140600 -395.31182 -395.31182 0.012061552 0.013726082 0.0031562531 0.019302321 -395.31182 0 140700 -395.31182 -395.31182 0.0008923194 0.00020354878 0.0014441018 0.0010293077 -395.31182 0 140800 -395.31182 -395.31182 5.5166193e-06 -0.00012300263 0.0010726026 -0.00093305016 -395.31182 0 140831 -395.31182 -395.31182 5.8760608e-05 0.0015449079 0.00048722267 -0.0018558488 -395.31182 0 Loop time of 0.687041 on 1 procs for 747 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 = -395.306851799 -395.311821855 -395.311821855 Force two-norm initial, final = 0.845367 2.99954e-06 Force max component initial, final = 0.735652 2.22863e-06 Final line search alpha, max atom move = 1 2.22863e-06 Iterations, force evaluations = 747 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.583 | 0.583 | 0.583 | 0.0 | 84.86 Neigh | 0.027442 | 0.027442 | 0.027442 | 0.0 | 3.99 Comm | 0.019719 | 0.019719 | 0.019719 | 0.0 | 2.87 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.10 Other | | 0.056 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 66 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 : 140831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140831 -395.38421 -395.38421 -354.5129 -425.72991 -93.264813 -544.54399 -395.38421 0 140900 -395.38779 -395.38779 -6.7774274 0.29923888 -2.455006 -18.176515 -395.38779 0 141000 -395.38785 -395.38785 1.1208231 2.7394089 0.17720298 0.44585737 -395.38785 0 141100 -395.38785 -395.38785 0.61479226 -0.11065755 0.58397913 1.3710552 -395.38785 0 141200 -395.38785 -395.38785 -0.60700634 -0.59186551 -0.67479776 -0.55435575 -395.38785 0 141300 -395.38785 -395.38785 -0.11558879 -0.2132115 -0.14992496 0.016370098 -395.38785 0 141400 -395.38785 -395.38785 0.00029198299 0.001317004 -0.00035864929 -8.2405762e-05 -395.38785 0 141500 -395.38785 -395.38785 -4.244248e-05 -4.9560654e-05 -3.9588766e-05 -3.8178021e-05 -395.38785 0 141600 -395.38785 -395.38785 -1.9182757e-07 -1.7782643e-07 -8.4689847e-08 -3.1296644e-07 -395.38785 0 141700 -395.38785 -395.38785 -8.1261575e-09 -1.0004768e-08 -9.7088805e-09 -4.664824e-09 -395.38785 0 141800 -395.38785 -395.38785 1.6849139e-09 3.2218215e-10 1.4181188e-09 3.3144409e-09 -395.38785 0 141808 -395.38785 -395.38785 6.4648917e-10 2.9970191e-10 2.0705462e-10 1.432711e-09 -395.38785 0 Loop time of 0.937867 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 = -395.384205538 -395.387850902 -395.387850902 Force two-norm initial, final = 0.855762 3.26683e-12 Force max component initial, final = 0.653617 1.7196e-12 Final line search alpha, max atom move = 1 1.7196e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80195 | 0.80195 | 0.80195 | 0.0 | 85.51 Neigh | 0.028355 | 0.028355 | 0.028355 | 0.0 | 3.02 Comm | 0.027426 | 0.027426 | 0.027426 | 0.0 | 2.92 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.10 Other | | 0.07899 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 141808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141808 -395.44118 -395.44118 -317.00577 -453.35929 -59.008879 -438.64913 -395.44118 0 141900 -395.44351 -395.44351 23.63424 30.846774 10.770306 29.285639 -395.44351 0 142000 -395.44352 -395.44352 -4.5781945 -7.4056187 -1.3155767 -5.013388 -395.44352 0 142100 -395.44353 -395.44353 -0.15464884 -0.33935405 0.18803602 -0.3126285 -395.44353 0 142200 -395.44353 -395.44353 0.1663219 0.091363676 0.30184654 0.10575548 -395.44353 0 142300 -395.44353 -395.44353 -0.12844403 -0.043887766 -0.14379603 -0.1976483 -395.44353 0 142400 -395.44353 -395.44353 0.048258014 0.028819678 0.089356918 0.026597446 -395.44353 0 142500 -395.44353 -395.44353 0.0051971961 0.013124634 -0.0037729714 0.0062399254 -395.44353 0 142600 -395.44353 -395.44353 2.4770289e-05 7.6901301e-05 1.4233716e-05 -1.682415e-05 -395.44353 0 142700 -395.44353 -395.44353 8.1803493e-06 9.487632e-06 6.0548211e-06 8.9985947e-06 -395.44353 0 142800 -395.44353 -395.44353 -2.1836972e-08 -3.5308671e-08 -1.6370769e-09 -2.8565167e-08 -395.44353 0 142886 -395.44353 -395.44353 7.132495e-10 7.038925e-10 1.5020475e-09 -6.6191446e-11 -395.44353 0 Loop time of 0.963339 on 1 procs for 1078 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.441181965 -395.443525331 -395.443525331 Force two-norm initial, final = 0.772511 2.37863e-12 Force max component initial, final = 0.543943 1.80102e-12 Final line search alpha, max atom move = 1 1.80102e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82412 | 0.82412 | 0.82412 | 0.0 | 85.55 Neigh | 0.031759 | 0.031759 | 0.031759 | 0.0 | 3.30 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 2.83 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00097775 | 0.00097775 | 0.00097775 | 0.0 | 0.10 Other | | 0.07904 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 142886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142886 -395.47491 -395.47491 -210.0025 -339.10786 -13.915353 -276.9843 -395.47491 0 142900 -395.47566 -395.47566 13.639448 14.576289 14.134322 12.207733 -395.47566 0 143000 -395.47585 -395.47585 -11.147576 -14.574588 -8.0039237 -10.864215 -395.47585 0 143100 -395.47585 -395.47585 -0.62363512 -0.51298031 -0.99071796 -0.3672071 -395.47585 0 143200 -395.47585 -395.47585 -0.81723136 -0.59005415 -1.0568849 -0.80475499 -395.47585 0 143300 -395.47585 -395.47585 0.17057766 0.083823356 0.29945671 0.12845292 -395.47585 0 143400 -395.47585 -395.47585 0.12092179 0.32871495 0.05626621 -0.022215801 -395.47585 0 143500 -395.47585 -395.47585 -0.012002568 -0.0071848604 -0.0031241386 -0.025698707 -395.47585 0 143600 -395.47585 -395.47585 -0.00067300111 0.00060488511 -0.0018597847 -0.00076410374 -395.47585 0 143700 -395.47585 -395.47585 -3.549741e-05 -0.00018789483 5.3068566e-05 2.8334039e-05 -395.47585 0 143800 -395.47585 -395.47585 -2.5568077e-06 2.9870636e-06 -1.401017e-05 3.3526837e-06 -395.47585 0 143900 -395.47585 -395.47585 -4.6917961e-09 -5.458959e-09 5.2786964e-09 -1.3895126e-08 -395.47585 0 144000 -395.47585 -395.47585 -3.6523804e-09 -3.7796944e-09 -2.1222831e-09 -5.0551638e-09 -395.47585 0 144008 -395.47585 -395.47585 -6.0979417e-09 -7.2698523e-09 -5.5421526e-09 -5.4818203e-09 -395.47585 0 Loop time of 1.02315 on 1 procs for 1122 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.474911266 -395.475853285 -395.475853285 Force two-norm initial, final = 0.531718 1.56903e-11 Force max component initial, final = 0.406711 8.71964e-12 Final line search alpha, max atom move = 1 8.71964e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88434 | 0.88434 | 0.88434 | 0.0 | 86.43 Neigh | 0.022159 | 0.022159 | 0.022159 | 0.0 | 2.17 Comm | 0.028985 | 0.028985 | 0.028985 | 0.0 | 2.83 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.03 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.10 Other | | 0.0864 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 144008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144008 -395.48566 -395.48566 -60.118482 -153.83138 44.420199 -70.944265 -395.48566 0 144100 -395.48577 -395.48577 6.8484926 7.4171808 4.1054549 9.0228422 -395.48577 0 144200 -395.48578 -395.48578 -0.66267877 -2.0525065 0.21254499 -0.1480748 -395.48578 0 144300 -395.48578 -395.48578 0.00059667508 0.012694981 -0.098509867 0.087604912 -395.48578 0 144400 -395.48578 -395.48578 0.0024164583 -0.035623542 0.033604093 0.0092688243 -395.48578 0 144467 -395.48578 -395.48578 -0.0071831764 -0.011893068 0.0083688468 -0.018025308 -395.48578 0 Loop time of 0.413096 on 1 procs for 459 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.485659544 -395.485777163 -395.485777163 Force two-norm initial, final = 0.21141 2.8988e-05 Force max component initial, final = 0.184448 2.1612e-05 Final line search alpha, max atom move = 1 2.1612e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35406 | 0.35406 | 0.35406 | 0.0 | 85.71 Neigh | 0.012757 | 0.012757 | 0.012757 | 0.0 | 3.09 Comm | 0.011795 | 0.011795 | 0.011795 | 0.0 | 2.86 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.10 Other | | 0.034 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 144467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144467 -395.46792 -395.46792 127.39703 62.335397 152.76845 167.08725 -395.46792 0 144500 -395.46818 -395.46818 0.58323013 -1.8084382 1.8927922 1.6653365 -395.46818 0 144600 -395.46819 -395.46819 -0.62835809 -0.43974784 -0.8954261 -0.54990034 -395.46819 0 144700 -395.4682 -395.4682 -0.75631441 -1.1456424 -0.88433014 -0.23897067 -395.4682 0 144800 -395.4682 -395.4682 -0.42789154 -0.60335626 -0.6499219 -0.030396452 -395.4682 0 144900 -395.4682 -395.4682 0.021690329 0.10247443 -0.096404498 0.059001051 -395.4682 0 145000 -395.4682 -395.4682 -0.037257894 -0.027489447 -0.087283197 0.0029989631 -395.4682 0 145100 -395.4682 -395.4682 0.028186195 0.023057163 0.038762554 0.02273887 -395.4682 0 145112 -395.4682 -395.4682 0.020968776 0.012339217 0.026881951 0.02368516 -395.4682 0 Loop time of 0.59065 on 1 procs for 645 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 = -395.467923398 -395.468195495 -395.468195495 Force two-norm initial, final = 0.285063 4.87859e-05 Force max component initial, final = 0.200326 3.22315e-05 Final line search alpha, max atom move = 1 3.22315e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51211 | 0.51211 | 0.51211 | 0.0 | 86.70 Neigh | 0.01096 | 0.01096 | 0.01096 | 0.0 | 1.86 Comm | 0.016572 | 0.016572 | 0.016572 | 0.0 | 2.81 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.10 Other | | 0.05029 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 145112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145112 -395.45594 -395.45594 105.3144 35.663307 128.93433 151.34557 -395.45594 0 145200 -395.45624 -395.45624 0.67779199 0.73154554 0.46655403 0.8352764 -395.45624 0 145300 -395.45624 -395.45624 -0.40795183 -0.094872139 -0.57896932 -0.55001403 -395.45624 0 145400 -395.45624 -395.45624 -0.51059632 -0.59008961 -0.54405346 -0.39764589 -395.45624 0 145500 -395.45624 -395.45624 0.45881523 0.34876437 0.59593979 0.43174153 -395.45624 0 145600 -395.45624 -395.45624 -0.35252113 -0.36194323 -1.5502333 0.85461311 -395.45624 0 145700 -395.45624 -395.45624 -0.052428266 -0.029362076 -0.16707794 0.03915522 -395.45624 0 145800 -395.45624 -395.45624 -0.025988379 -0.14265104 0.11653893 -0.051853029 -395.45624 0 145900 -395.45624 -395.45624 0.014518896 0.026957257 0.022954519 -0.006355088 -395.45624 0 146000 -395.45624 -395.45624 0.013220985 0.035673254 -0.0021751794 0.0061648797 -395.45624 0 146100 -395.45624 -395.45624 0.032140061 0.014112983 0.042389619 0.03991758 -395.45624 0 146200 -395.45624 -395.45624 0.029925231 0.020084119 0.045241354 0.024450221 -395.45624 0 146300 -395.45624 -395.45624 2.1034645e-05 -3.1706349e-05 4.4430305e-05 5.0379979e-05 -395.45624 0 146400 -395.45624 -395.45624 1.4061567e-05 7.4372727e-05 -5.4964937e-05 2.2776911e-05 -395.45624 0 146500 -395.45624 -395.45624 4.5047971e-06 5.4468096e-06 3.0119734e-06 5.0556085e-06 -395.45624 0 146600 -395.45624 -395.45624 -5.3387103e-09 -1.2653936e-09 -1.4029877e-08 -7.2086055e-10 -395.45624 0 146700 -395.45624 -395.45624 2.7745214e-09 -1.0426436e-09 5.4295458e-09 3.9366619e-09 -395.45624 0 146705 -395.45624 -395.45624 -2.402739e-09 -1.6461411e-09 -2.6539358e-09 -2.9081402e-09 -395.45624 0 Loop time of 1.40343 on 1 procs for 1593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.455940528 -395.456239839 -395.456239839 Force two-norm initial, final = 0.247582 7.05821e-12 Force max component initial, final = 0.181481 3.48728e-12 Final line search alpha, max atom move = 1 3.48728e-12 Iterations, force evaluations = 1593 3186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2353 | 1.2353 | 1.2353 | 0.0 | 88.02 Neigh | 0.0079665 | 0.0079665 | 0.0079665 | 0.0 | 0.57 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 2.75 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.02 Modify | 0.0014474 | 0.0014474 | 0.0014474 | 0.0 | 0.10 Other | | 0.1198 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 146705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146705 -395.42279 -395.42279 196.54545 141.40791 186.23245 261.996 -395.42279 0 146800 -395.42345 -395.42345 4.977769 7.4924809 1.8126682 5.628158 -395.42345 0 146900 -395.42346 -395.42346 -1.420783 -1.2023011 -1.7383623 -1.3216856 -395.42346 0 147000 -395.42346 -395.42346 -0.31111888 -0.037482636 0.58614081 -1.4820148 -395.42346 0 147100 -395.42346 -395.42346 -0.096544284 -0.057636942 -0.087626942 -0.14436897 -395.42346 0 147200 -395.42346 -395.42346 0.020893671 0.0032570392 0.057615152 0.0018088226 -395.42346 0 147300 -395.42346 -395.42346 -0.012692604 -0.012274791 -0.0056640911 -0.020138929 -395.42346 0 147400 -395.42346 -395.42346 0.00011275282 0.0002107202 0.00020831869 -8.0780438e-05 -395.42346 0 147500 -395.42346 -395.42346 -1.9267713e-06 -2.3579198e-06 -1.6846959e-06 -1.7376983e-06 -395.42346 0 147586 -395.42346 -395.42346 -6.4442057e-09 -2.0397985e-09 -7.778561e-09 -9.5142576e-09 -395.42346 0 Loop time of 0.818142 on 1 procs for 881 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 = -395.42279244 -395.423460935 -395.423460935 Force two-norm initial, final = 0.427729 1.50138e-11 Force max component initial, final = 0.314202 1.1411e-11 Final line search alpha, max atom move = 1 1.1411e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69872 | 0.69872 | 0.69872 | 0.0 | 85.40 Neigh | 0.027306 | 0.027306 | 0.027306 | 0.0 | 3.34 Comm | 0.023064 | 0.023064 | 0.023064 | 0.0 | 2.82 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.10 Other | | 0.06802 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 147586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147586 -395.37104 -395.37104 232.83984 160.59344 212.48008 325.44602 -395.37104 0 147600 -395.37184 -395.37184 -2.8761875 -4.4185395 -6.7804685 2.5704454 -395.37184 0 147700 -395.37203 -395.37203 -0.37968419 -1.0840084 -1.4128057 1.3577616 -395.37203 0 147800 -395.37204 -395.37204 0.76788524 0.030197163 0.14585365 2.1276049 -395.37204 0 147900 -395.37204 -395.37204 0.0091820409 -0.11647496 0.09650823 0.047512853 -395.37204 0 148000 -395.37204 -395.37204 -0.12670795 0.191569 0.084622252 -0.6563151 -395.37204 0 148100 -395.37204 -395.37204 -0.0081723554 -0.042816055 -0.010853643 0.029152632 -395.37204 0 148200 -395.37204 -395.37204 0.0061418934 0.0051652293 0.0081234142 0.0051370367 -395.37204 0 148300 -395.37204 -395.37204 -8.9518268e-05 -6.74083e-05 -0.00012316152 -7.7984981e-05 -395.37204 0 148400 -395.37204 -395.37204 6.0046925e-08 5.8917882e-08 4.4341195e-08 7.6881698e-08 -395.37204 0 148467 -395.37204 -395.37204 -1.9282415e-09 -1.3913487e-08 2.5452766e-09 5.5834862e-09 -395.37204 0 Loop time of 0.808584 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 = -395.371043004 -395.372038007 -395.372038007 Force two-norm initial, final = 0.512101 1.99837e-11 Force max component initial, final = 0.390383 1.66941e-11 Final line search alpha, max atom move = 1 1.66941e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68958 | 0.68958 | 0.68958 | 0.0 | 85.28 Neigh | 0.028908 | 0.028908 | 0.028908 | 0.0 | 3.58 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 2.81 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.11 Other | | 0.06631 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 148467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148467 -395.30829 -395.30829 267.18465 178.01023 214.14239 409.40134 -395.30829 0 148500 -395.30999 -395.30999 23.017558 22.922034 18.568326 27.562313 -395.30999 0 148600 -395.31011 -395.31011 1.9230083 1.9296413 2.5465038 1.2928799 -395.31011 0 148700 -395.31011 -395.31011 0.049023149 -0.21333214 0.42118369 -0.060782099 -395.31011 0 148800 -395.31011 -395.31011 0.026627816 0.04415674 0.0069963888 0.028730318 -395.31011 0 148900 -395.31011 -395.31011 0.019874758 0.043029299 0.005910715 0.010684259 -395.31011 0 149000 -395.31011 -395.31011 0.0067732248 0.0095702661 0.012108506 -0.0013590972 -395.31011 0 149100 -395.31011 -395.31011 0.003324558 0.003211236 -0.0013029373 0.0080653753 -395.31011 0 149183 -395.31011 -395.31011 0.015396776 0.0064065709 0.018533792 0.021249964 -395.31011 0 Loop time of 0.681742 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.308289529 -395.31011347 -395.31011347 Force two-norm initial, final = 0.605281 3.50155e-05 Force max component initial, final = 0.491226 2.54986e-05 Final line search alpha, max atom move = 1 2.54986e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57226 | 0.57226 | 0.57226 | 0.0 | 83.94 Neigh | 0.033548 | 0.033548 | 0.033548 | 0.0 | 4.92 Comm | 0.019582 | 0.019582 | 0.019582 | 0.0 | 2.87 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.05555 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149183 -395.24706 -395.24706 268.35726 174.32758 210.1967 420.54751 -395.24706 0 149200 -395.2487 -395.2487 -65.604947 -22.752992 -149.06514 -24.996709 -395.2487 0 149300 -395.24906 -395.24906 -6.306712 8.7714626 -3.0897412 -24.601857 -395.24906 0 149400 -395.24908 -395.24908 0.91827812 -0.3086849 1.586768 1.4767512 -395.24908 0 149500 -395.24908 -395.24908 0.039791761 0.049399638 0.01961228 0.050363365 -395.24908 0 149600 -395.24908 -395.24908 -0.075951025 -0.08646868 -0.081420218 -0.059964177 -395.24908 0 149700 -395.24908 -395.24908 -0.012532374 0.011283921 0.0065223085 -0.055403353 -395.24908 0 149800 -395.24908 -395.24908 -0.006158824 -0.0025670609 -0.011291288 -0.0046181233 -395.24908 0 149900 -395.24908 -395.24908 -0.00010603698 -0.00058023075 0.00022892638 3.3193435e-05 -395.24908 0 150000 -395.24908 -395.24908 6.578439e-05 5.5668847e-05 6.7130181e-05 7.4554143e-05 -395.24908 0 150100 -395.24908 -395.24908 3.6680778e-07 2.3931256e-06 7.9676829e-07 -2.0894706e-06 -395.24908 0 150200 -395.24908 -395.24908 7.4771796e-08 7.0325385e-08 8.7523834e-08 6.6466169e-08 -395.24908 0 150204 -395.24908 -395.24908 2.9999913e-09 -3.1548934e-09 9.6244093e-09 2.5304579e-09 -395.24908 0 Loop time of 0.967547 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.247056045 -395.249078314 -395.249078314 Force two-norm initial, final = 0.613948 3.4085e-11 Force max component initial, final = 0.504774 1.15563e-11 Final line search alpha, max atom move = 1 1.15563e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82625 | 0.82625 | 0.82625 | 0.0 | 85.40 Neigh | 0.033741 | 0.033741 | 0.033741 | 0.0 | 3.49 Comm | 0.026954 | 0.026954 | 0.026954 | 0.0 | 2.79 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.03 Modify | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.10 Other | | 0.07943 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 150204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150204 -395.19229 -395.19229 196.86876 92.015305 191.4936 307.09738 -395.19229 0 150300 -395.19332 -395.19332 -1.9096374 0.012474044 -4.3850627 -1.3563236 -395.19332 0 150400 -395.19333 -395.19333 -0.24582108 0.063098494 0.2728097 -1.0733714 -395.19333 0 150500 -395.19333 -395.19333 0.051973596 0.21853303 -0.097196721 0.034584476 -395.19333 0 150600 -395.19333 -395.19333 -0.022598852 0.026154575 -0.029998988 -0.063952143 -395.19333 0 150670 -395.19333 -395.19333 0.010962828 0.0048294684 0.00043386629 0.027625149 -395.19333 0 Loop time of 0.439846 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 = -395.192291832 -395.19332925 -395.19332925 Force two-norm initial, final = 0.455962 3.65999e-05 Force max component initial, final = 0.368736 3.31719e-05 Final line search alpha, max atom move = 1 3.31719e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36535 | 0.36535 | 0.36535 | 0.0 | 83.06 Neigh | 0.027506 | 0.027506 | 0.027506 | 0.0 | 6.25 Comm | 0.012605 | 0.012605 | 0.012605 | 0.0 | 2.87 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Modify | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.09 Other | | 0.03392 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 150670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150670 -395.14601 -395.14601 133.69716 35.30394 140.36968 225.41786 -395.14601 0 150700 -395.14648 -395.14648 -3.8457692 -0.1341726 -10.986815 -0.41631996 -395.14648 0 150800 -395.14653 -395.14653 0.22877831 1.8098038 -0.27321242 -0.85025642 -395.14653 0 150900 -395.14653 -395.14653 0.049841371 0.073580627 0.12927202 -0.053328534 -395.14653 0 151000 -395.14653 -395.14653 0.093923149 0.14148218 0.061285665 0.079001606 -395.14653 0 151100 -395.14653 -395.14653 0.024151526 0.023949002 0.026283033 0.022222543 -395.14653 0 151200 -395.14653 -395.14653 -0.0019170266 -0.013086802 -0.0053299796 0.012665701 -395.14653 0 151300 -395.14653 -395.14653 0.00063279419 -0.0013369757 0.0024564563 0.00077890195 -395.14653 0 151359 -395.14653 -395.14653 0.0042097528 0.0051912559 0.0035335195 0.003904483 -395.14653 0 Loop time of 0.658171 on 1 procs for 689 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.146009737 -395.146533798 -395.146533798 Force two-norm initial, final = 0.326267 8.91293e-06 Force max component initial, final = 0.270738 6.23641e-06 Final line search alpha, max atom move = 1 6.23641e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56063 | 0.56063 | 0.56063 | 0.0 | 85.18 Neigh | 0.025037 | 0.025037 | 0.025037 | 0.0 | 3.80 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 2.83 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.10 Other | | 0.05316 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 151359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151359 -395.11321 -395.11321 74.158173 1.7390821 63.598942 157.1365 -395.11321 0 151400 -395.11341 -395.11341 -2.0121298 -1.7849938 0.71256027 -4.9639557 -395.11341 0 151500 -395.11342 -395.11342 -0.54056734 -0.90849246 0.50513617 -1.2183457 -395.11342 0 151600 -395.11342 -395.11342 -0.46827527 -0.58806782 0.013298126 -0.83005611 -395.11342 0 151700 -395.11342 -395.11342 -0.32149017 -0.21797502 -0.088314723 -0.65818077 -395.11342 0 151800 -395.11342 -395.11342 0.18409239 0.37373887 0.12077257 0.057765738 -395.11342 0 151900 -395.11342 -395.11342 0.01859156 -0.013839315 -0.029898406 0.099512403 -395.11342 0 152000 -395.11342 -395.11342 0.045486787 0.075862099 -0.00078875415 0.061387016 -395.11342 0 152100 -395.11342 -395.11342 -0.0053796819 -0.0040716249 -0.0048056581 -0.0072617626 -395.11342 0 152200 -395.11342 -395.11342 -0.0011336517 0.0001622879 -0.0027715688 -0.00079167424 -395.11342 0 152300 -395.11342 -395.11342 -0.0018939821 -0.0021398038 -0.0017615646 -0.0017805779 -395.11342 0 152328 -395.11342 -395.11342 -0.00047508261 -0.00089734313 -0.00027055409 -0.0002573506 -395.11342 0 Loop time of 0.916952 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 = -395.113211694 -395.113424253 -395.113424253 Force two-norm initial, final = 0.20581 1.80059e-06 Force max component initial, final = 0.188767 1.07814e-06 Final line search alpha, max atom move = 1 1.07814e-06 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79009 | 0.79009 | 0.79009 | 0.0 | 86.16 Neigh | 0.025398 | 0.025398 | 0.025398 | 0.0 | 2.77 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 2.76 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.10 Other | | 0.07503 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152328 -395.09698 -395.09698 13.353204 -23.830925 -23.938751 87.829288 -395.09698 0 152400 -395.09703 -395.09703 0.08131276 -0.19756108 0.14078489 0.30071447 -395.09703 0 152500 -395.09703 -395.09703 -0.081453864 0.37424939 -0.57066987 -0.04794111 -395.09703 0 152600 -395.09703 -395.09703 0.096329066 0.35297477 0.10873466 -0.17272222 -395.09703 0 152700 -395.09703 -395.09703 0.020801798 0.024738822 -0.0065766192 0.044243192 -395.09703 0 152800 -395.09703 -395.09703 0.0077896103 0.0088978504 0.0071765703 0.0072944103 -395.09703 0 152900 -395.09703 -395.09703 0.019229639 0.024345955 0.019063908 0.014279056 -395.09703 0 153000 -395.09703 -395.09703 0.0019077166 0.0025955835 0.0027238832 0.00040368298 -395.09703 0 153100 -395.09703 -395.09703 -0.00022094625 -0.00021967005 -0.00020655821 -0.0002366105 -395.09703 0 153200 -395.09703 -395.09703 2.6334209e-06 3.1638605e-06 9.8861036e-07 3.7477919e-06 -395.09703 0 153300 -395.09703 -395.09703 2.006109e-07 1.8145475e-07 2.2942956e-07 1.9094837e-07 -395.09703 0 153400 -395.09703 -395.09703 -4.6821735e-09 -8.4736082e-09 -4.6974107e-09 -8.755015e-10 -395.09703 0 153488 -395.09703 -395.09703 -1.9095613e-09 2.1264146e-09 1.0490865e-09 -8.9041849e-09 -395.09703 0 Loop time of 1.08808 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.096977686 -395.097028141 -395.097028141 Force two-norm initial, final = 0.113749 1.11373e-11 Force max component initial, final = 0.105522 1.06968e-11 Final line search alpha, max atom move = 1 1.06968e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95343 | 0.95343 | 0.95343 | 0.0 | 87.62 Neigh | 0.013023 | 0.013023 | 0.013023 | 0.0 | 1.20 Comm | 0.029522 | 0.029522 | 0.029522 | 0.0 | 2.71 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0011272 | 0.0011272 | 0.0011272 | 0.0 | 0.10 Other | | 0.09074 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153488 -395.09745 -395.09745 -51.270928 -56.260938 -107.7388 10.186949 -395.09745 0 153500 -395.09753 -395.09753 -13.117484 -19.62685 -18.548768 -1.1768358 -395.09753 0 153600 -395.09754 -395.09754 0.54982712 0.7405116 0.54140521 0.36756453 -395.09754 0 153700 -395.09754 -395.09754 0.094563866 0.23169879 0.1753611 -0.12336829 -395.09754 0 153800 -395.09754 -395.09754 0.13861398 0.12561658 0.1593103 0.13091505 -395.09754 0 153900 -395.09754 -395.09754 0.016435456 0.012944253 0.0013424205 0.035019693 -395.09754 0 154000 -395.09754 -395.09754 -0.00012661491 0.00016294355 -0.00026168525 -0.00028110304 -395.09754 0 154100 -395.09754 -395.09754 -3.4757196e-06 -1.6588125e-05 -1.2813157e-05 1.8974122e-05 -395.09754 0 154103 -395.09754 -395.09754 -5.1508498e-05 -6.0163759e-05 -4.4664034e-05 -4.9697702e-05 -395.09754 0 Loop time of 0.55762 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.097447502 -395.097535684 -395.097535684 Force two-norm initial, final = 0.149522 1.11743e-07 Force max component initial, final = 0.129445 7.22822e-08 Final line search alpha, max atom move = 1 7.22822e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48605 | 0.48605 | 0.48605 | 0.0 | 87.16 Neigh | 0.011134 | 0.011134 | 0.011134 | 0.0 | 2.00 Comm | 0.015111 | 0.015111 | 0.015111 | 0.0 | 2.71 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.10 Other | | 0.04465 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 25 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 : 154103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154103 -395.11217 -395.11217 -119.32845 -104.74958 -171.12968 -82.106085 -395.11217 0 154200 -395.11254 -395.11254 -5.2828137 -5.6658353 -3.617835 -6.5647708 -395.11254 0 154300 -395.11254 -395.11254 2.7173279 1.8273677 2.6485202 3.6760958 -395.11254 0 154400 -395.11254 -395.11254 -0.16941362 -0.85027378 -0.22630372 0.56833665 -395.11254 0 154500 -395.11254 -395.11254 0.13997812 0.22066436 0.11489819 0.084371812 -395.11254 0 154600 -395.11254 -395.11254 0.075970157 0.0027672642 0.12051474 0.10462846 -395.11254 0 154700 -395.11254 -395.11254 0.064694204 0.071116946 0.13683734 -0.013871674 -395.11254 0 154800 -395.11254 -395.11254 0.052718195 -0.0042278325 0.044396428 0.11798599 -395.11254 0 154900 -395.11254 -395.11254 -0.079332869 -0.13200742 -0.16298022 0.056989032 -395.11254 0 155000 -395.11254 -395.11254 0.010287779 0.011972367 0.010243063 0.0086479073 -395.11254 0 155100 -395.11254 -395.11254 0.0083756656 0.008596307 0.013507207 0.0030234829 -395.11254 0 155200 -395.11254 -395.11254 7.3796617e-05 3.1656879e-05 0.0001124899 7.7243074e-05 -395.11254 0 155300 -395.11254 -395.11254 -9.4105842e-08 -8.4062153e-08 -7.8383619e-08 -1.1987175e-07 -395.11254 0 155400 -395.11254 -395.11254 4.0410962e-09 2.5668739e-09 1.1762037e-08 -2.2056227e-09 -395.11254 0 155402 -395.11254 -395.11254 -1.1839552e-09 -1.2209286e-09 -2.1469611e-09 -1.839758e-10 -395.11254 0 Loop time of 1.19728 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 = -395.112170092 -395.112538925 -395.112538925 Force two-norm initial, final = 0.266401 3.61152e-12 Force max component initial, final = 0.20559 2.57906e-12 Final line search alpha, max atom move = 1 2.57906e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.054 | 1.054 | 1.054 | 0.0 | 88.03 Neigh | 0.010231 | 0.010231 | 0.010231 | 0.0 | 0.85 Comm | 0.031869 | 0.031869 | 0.031869 | 0.0 | 2.66 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.10 Other | | 0.09967 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 155402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155402 -395.13779 -395.13779 -187.49156 -167.70459 -200.88126 -193.88881 -395.13779 0 155500 -395.13878 -395.13878 -0.71297042 -8.3932495 -6.770543 13.024881 -395.13878 0 155600 -395.1388 -395.1388 0.75893671 -1.6427214 2.2068541 1.7126774 -395.1388 0 155700 -395.13881 -395.13881 0.28858812 0.28851763 0.28756642 0.28968031 -395.13881 0 155800 -395.13881 -395.13881 -0.030681806 -0.10792853 0.022816126 -0.006933012 -395.13881 0 155900 -395.13881 -395.13881 -0.020745108 -0.052401476 0.064887021 -0.074720869 -395.13881 0 156000 -395.13881 -395.13881 0.015191894 0.036822019 0.025268173 -0.01651451 -395.13881 0 156100 -395.13881 -395.13881 0.0012582666 -0.010368603 0.0037092803 0.010434123 -395.13881 0 156200 -395.13881 -395.13881 0.00035108395 0.0041993921 -0.0054660811 0.0023199408 -395.13881 0 156300 -395.13881 -395.13881 -9.5442963e-06 8.4928979e-05 -3.2343131e-05 -8.1218737e-05 -395.13881 0 156400 -395.13881 -395.13881 -1.1419235e-07 1.2110149e-06 5.8347499e-07 -2.1370669e-06 -395.13881 0 156500 -395.13881 -395.13881 9.0157413e-09 9.6530248e-09 1.1254468e-08 6.1397308e-09 -395.13881 0 156522 -395.13881 -395.13881 3.7632575e-09 5.1540554e-09 4.9334038e-09 1.2023133e-09 -395.13881 0 Loop time of 1.08037 on 1 procs for 1120 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.137785156 -395.138805717 -395.138805717 Force two-norm initial, final = 0.400701 9.72715e-12 Force max component initial, final = 0.241285 6.18956e-12 Final line search alpha, max atom move = 1 6.18956e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93575 | 0.93575 | 0.93575 | 0.0 | 86.61 Neigh | 0.024215 | 0.024215 | 0.024215 | 0.0 | 2.24 Comm | 0.029413 | 0.029413 | 0.029413 | 0.0 | 2.72 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.10 Other | | 0.08968 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 59 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 : 156522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156522 -395.17244 -395.17244 -250.10955 -227.09906 -214.2708 -308.9588 -395.17244 0 156600 -395.17425 -395.17425 -17.668843 -16.050948 0.49823476 -37.453816 -395.17425 0 156700 -395.17432 -395.17432 -0.50645061 1.6540591 -2.7270201 -0.44639089 -395.17432 0 156800 -395.17432 -395.17432 0.089788542 0.15213971 -0.086251043 0.20347696 -395.17432 0 156900 -395.17432 -395.17432 -0.04299629 -0.23852625 0.018974877 0.090562502 -395.17432 0 157000 -395.17432 -395.17432 -0.013085311 -0.021443002 -0.029095924 0.011282992 -395.17432 0 157100 -395.17432 -395.17432 -0.00064914244 -0.011831183 -0.0025461437 0.012429899 -395.17432 0 157200 -395.17432 -395.17432 0.0071412356 0.0087878604 0.006734701 0.0059011453 -395.17432 0 157300 -395.17432 -395.17432 -3.0418998e-05 -2.9840254e-05 -6.6605627e-07 -6.0750684e-05 -395.17432 0 157400 -395.17432 -395.17432 -8.2152475e-06 -1.7967839e-06 -1.8668455e-05 -4.180503e-06 -395.17432 0 157449 -395.17432 -395.17432 -3.1296323e-06 -3.1271489e-06 -3.3544251e-06 -2.907323e-06 -395.17432 0 Loop time of 0.865265 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.172438621 -395.174319179 -395.174319179 Force two-norm initial, final = 0.540599 7.82955e-09 Force max component initial, final = 0.370984 4.02627e-09 Final line search alpha, max atom move = 1 4.02627e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73983 | 0.73983 | 0.73983 | 0.0 | 85.50 Neigh | 0.032331 | 0.032331 | 0.032331 | 0.0 | 3.74 Comm | 0.023879 | 0.023879 | 0.023879 | 0.0 | 2.76 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.10 Other | | 0.06813 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 157449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157449 -395.2103 -395.2103 -217.66295 -173.49319 -222.55594 -256.93972 -395.2103 0 157500 -395.21134 -395.21134 47.480164 29.941933 34.69359 77.80497 -395.21134 0 157600 -395.21138 -395.21138 -0.51043521 -0.21557489 -0.47578445 -0.83994628 -395.21138 0 157700 -395.21138 -395.21138 -0.45682272 -0.47404381 -0.45262097 -0.44380339 -395.21138 0 157800 -395.21138 -395.21138 0.2326027 0.13074844 0.15446106 0.41259859 -395.21138 0 157900 -395.21138 -395.21138 0.096189667 0.01786491 0.091919657 0.17878443 -395.21138 0 158000 -395.21138 -395.21138 0.048327025 -0.023748913 0.13869584 0.030034151 -395.21138 0 158100 -395.21138 -395.21138 0.09531212 0.0841615 0.16501161 0.036763252 -395.21138 0 158200 -395.21138 -395.21138 0.021593525 0.011813461 0.02780134 0.025165773 -395.21138 0 158300 -395.21138 -395.21138 0.0042054813 0.001700266 0.0068861677 0.0040300102 -395.21138 0 158400 -395.21138 -395.21138 0.0070741694 0.0091240729 0.00064448054 0.011453955 -395.21138 0 158500 -395.21138 -395.21138 0.0032461697 0.0029698219 0.0067454664 2.3220819e-05 -395.21138 0 158600 -395.21138 -395.21138 8.6995691e-08 6.1962952e-07 3.3176298e-07 -6.9040543e-07 -395.21138 0 158700 -395.21138 -395.21138 -4.8054577e-08 -3.3820494e-08 -5.6719639e-08 -5.3623598e-08 -395.21138 0 158800 -395.21138 -395.21138 -3.1767252e-09 -2.7225399e-09 -7.1198301e-09 3.121945e-10 -395.21138 0 158900 -395.21138 -395.21138 2.368267e-09 1.3857744e-09 5.1333804e-09 5.8564615e-10 -395.21138 0 158915 -395.21138 -395.21138 4.1531099e-10 -1.2138991e-10 3.4708623e-10 1.0202367e-09 -395.21138 0 Loop time of 1.36808 on 1 procs for 1466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.210297046 -395.211378927 -395.211378927 Force two-norm initial, final = 0.467794 1.43548e-12 Force max component initial, final = 0.3084 1.22439e-12 Final line search alpha, max atom move = 1 1.22439e-12 Iterations, force evaluations = 1466 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2005 | 1.2005 | 1.2005 | 0.0 | 87.75 Neigh | 0.01711 | 0.01711 | 0.01711 | 0.0 | 1.25 Comm | 0.036492 | 0.036492 | 0.036492 | 0.0 | 2.67 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.02 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.10 Other | | 0.1122 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 36 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 : 158915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158915 -395.23863 -395.23863 -169.48239 -113.21417 -208.92485 -186.30814 -395.23863 0 159000 -395.23916 -395.23916 -0.20044961 1.3522709 -1.8522342 -0.10138551 -395.23916 0 159100 -395.23917 -395.23917 -0.057662689 -0.033849376 0.032609668 -0.17174836 -395.23917 0 159200 -395.23917 -395.23917 0.030366996 0.080928458 -0.13792746 0.14809999 -395.23917 0 159300 -395.23917 -395.23917 -0.0088090587 -0.0060767914 -0.0078583491 -0.012492035 -395.23917 0 159400 -395.23917 -395.23917 -0.00031791061 -0.0016373807 0.00028367015 0.00039997871 -395.23917 0 159500 -395.23917 -395.23917 -2.5910367e-06 -3.8916178e-06 7.0277346e-07 -4.5842656e-06 -395.23917 0 159600 -395.23917 -395.23917 -1.9943837e-06 5.9998581e-06 -7.8101309e-06 -4.1728784e-06 -395.23917 0 159700 -395.23917 -395.23917 -7.3287358e-08 -7.7052352e-08 -5.6568883e-08 -8.624084e-08 -395.23917 0 159775 -395.23917 -395.23917 -8.5397797e-09 -1.5853063e-08 5.2892676e-10 -1.0295203e-08 -395.23917 0 Loop time of 0.820361 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.238632685 -395.23916653 -395.23916653 Force two-norm initial, final = 0.368307 2.40319e-11 Force max component initial, final = 0.250692 1.90179e-11 Final line search alpha, max atom move = 1 1.90179e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71107 | 0.71107 | 0.71107 | 0.0 | 86.68 Neigh | 0.01924 | 0.01924 | 0.01924 | 0.0 | 2.35 Comm | 0.02189 | 0.02189 | 0.02189 | 0.0 | 2.67 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00084686 | 0.00084686 | 0.00084686 | 0.0 | 0.10 Other | | 0.06716 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 159775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159775 -395.25274 -395.25274 -108.67214 -27.757069 -163.51837 -134.74097 -395.25274 0 159800 -395.25301 -395.25301 4.8777743 6.2689123 -1.4697261 9.8341368 -395.25301 0 159900 -395.25303 -395.25303 0.025912163 -2.812435 1.5585475 1.331624 -395.25303 0 160000 -395.25304 -395.25304 -0.36148293 -0.6494595 0.15412733 -0.58911664 -395.25304 0 160100 -395.25304 -395.25304 0.10897188 0.057541555 0.13856645 0.13080763 -395.25304 0 160200 -395.25304 -395.25304 0.0055934572 0.0049305408 0.0078377323 0.0040120984 -395.25304 0 160300 -395.25304 -395.25304 1.5455746e-06 2.379133e-07 8.6814037e-06 -4.2825931e-06 -395.25304 0 160394 -395.25304 -395.25304 3.2415588e-09 8.4641105e-09 -5.8165875e-09 7.0771533e-09 -395.25304 0 Loop time of 0.575157 on 1 procs for 619 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 = -395.252743703 -395.25303663 -395.25303663 Force two-norm initial, final = 0.260695 2.06773e-11 Force max component initial, final = 0.196163 1.01515e-11 Final line search alpha, max atom move = 1 1.01515e-11 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49632 | 0.49632 | 0.49632 | 0.0 | 86.29 Neigh | 0.01694 | 0.01694 | 0.01694 | 0.0 | 2.95 Comm | 0.015518 | 0.015518 | 0.015518 | 0.0 | 2.70 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.10 Other | | 0.04571 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 160394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160394 -395.25217 -395.25217 -17.9434 106.81079 -113.78035 -46.860646 -395.25217 0 160400 -395.25222 -395.25222 -40.272046 -18.874274 -83.366043 -18.575822 -395.25222 0 160500 -395.25224 -395.25224 -1.6844444 -0.43493381 -1.4823344 -3.1360651 -395.25224 0 160600 -395.25224 -395.25224 1.7290354 1.2400287 2.7367511 1.2103265 -395.25224 0 160700 -395.25224 -395.25224 -0.1876648 -0.18035119 -0.22964811 -0.15299509 -395.25224 0 160800 -395.25224 -395.25224 -0.019702458 -0.062751991 0.012106968 -0.0084623512 -395.25224 0 160900 -395.25224 -395.25224 -0.00021246824 -0.00023318689 -0.0002051988 -0.00019901904 -395.25224 0 161000 -395.25224 -395.25224 -2.2996816e-06 -2.4433244e-06 -2.4934543e-06 -1.962266e-06 -395.25224 0 161100 -395.25224 -395.25224 1.7586318e-08 1.6755572e-08 1.7856927e-08 1.8146455e-08 -395.25224 0 161184 -395.25224 -395.25224 -1.8787054e-09 -3.6307335e-09 -2.2396471e-09 2.3426452e-10 -395.25224 0 Loop time of 0.739111 on 1 procs for 790 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 = -395.252166289 -395.252244688 -395.252244688 Force two-norm initial, final = 0.196498 6.81007e-12 Force max component initial, final = 0.136474 4.35388e-12 Final line search alpha, max atom move = 1 4.35388e-12 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65185 | 0.65185 | 0.65185 | 0.0 | 88.19 Neigh | 0.0059931 | 0.0059931 | 0.0059931 | 0.0 | 0.81 Comm | 0.019211 | 0.019211 | 0.019211 | 0.0 | 2.60 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.10 Other | | 0.06113 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 14 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161184 -395.23532 -395.23532 105.31082 274.68312 -67.668042 108.91738 -395.23532 0 161200 -395.23555 -395.23555 2.6547792 -6.3717131 10.015457 4.3205938 -395.23555 0 161300 -395.23559 -395.23559 0.18819964 0.33986427 0.34755822 -0.12282359 -395.23559 0 161400 -395.23559 -395.23559 0.55078903 0.27617427 1.4640214 -0.087828537 -395.23559 0 161500 -395.23559 -395.23559 0.30613033 0.52614901 0.21031494 0.18192703 -395.23559 0 161600 -395.23559 -395.23559 0.011593704 0.077884637 -0.09540917 0.052305645 -395.23559 0 161700 -395.23559 -395.23559 0.12652756 0.086216986 0.27959938 0.013766327 -395.23559 0 161800 -395.23559 -395.23559 0.0008700228 0.0015189665 0.00064978739 0.0004413145 -395.23559 0 161822 -395.23559 -395.23559 0.0059338046 0.013846548 0.0039301875 2.4678003e-05 -395.23559 0 Loop time of 0.585648 on 1 procs for 638 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.235322208 -395.235593538 -395.235593538 Force two-norm initial, final = 0.365927 1.75391e-05 Force max component initial, final = 0.329458 1.66049e-05 Final line search alpha, max atom move = 1 1.66049e-05 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51007 | 0.51007 | 0.51007 | 0.0 | 87.10 Neigh | 0.012609 | 0.012609 | 0.012609 | 0.0 | 2.15 Comm | 0.015817 | 0.015817 | 0.015817 | 0.0 | 2.70 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.10 Other | | 0.04646 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 161822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161822 -395.20022 -395.20022 230.81173 413.94668 -17.234003 295.72251 -395.20022 0 161900 -395.20161 -395.20161 2.8586254 -3.6290816 20.628979 -8.4240214 -395.20161 0 162000 -395.20163 -395.20163 -1.1690969 -0.90134361 -1.2782187 -1.3277284 -395.20163 0 162100 -395.20163 -395.20163 -0.12036952 -0.28008838 -0.25291972 0.17189955 -395.20163 0 162200 -395.20163 -395.20163 -0.98106342 -0.19562018 -1.7234172 -1.0241529 -395.20163 0 162300 -395.20163 -395.20163 -0.00018661838 0.0030925686 -0.0022187693 -0.0014336545 -395.20163 0 162400 -395.20163 -395.20163 0.00022432633 -3.2939374e-05 0.00095990398 -0.00025398561 -395.20163 0 162459 -395.20163 -395.20163 3.9035878e-07 4.9980457e-07 3.6430931e-06 -2.9718213e-06 -395.20163 0 Loop time of 0.644218 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 = -395.200222026 -395.201632029 -395.201632029 Force two-norm initial, final = 0.619624 2.0726e-08 Force max component initial, final = 0.496565 5.26372e-09 Final line search alpha, max atom move = 1 5.26372e-09 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54517 | 0.54517 | 0.54517 | 0.0 | 84.63 Neigh | 0.02878 | 0.02878 | 0.02878 | 0.0 | 4.47 Comm | 0.01786 | 0.01786 | 0.01786 | 0.0 | 2.77 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.10 Other | | 0.05161 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 162459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162459 -395.14953 -395.14953 305.09829 441.53594 33.716477 440.04245 -395.14953 0 162500 -395.15247 -395.15247 -19.038854 -24.072455 -27.73614 -5.3079663 -395.15247 0 162600 -395.15263 -395.15263 -0.23714425 0.056558866 0.03135767 -0.7993493 -395.15263 0 162700 -395.15263 -395.15263 0.37332146 0.27334885 0.076299509 0.77031602 -395.15263 0 162800 -395.15263 -395.15263 -0.15504735 -0.405075 -0.030593357 -0.029473699 -395.15263 0 162900 -395.15264 -395.15264 0.22612979 0.4255229 0.46133254 -0.20846607 -395.15264 0 163000 -395.15264 -395.15264 -0.020752471 0.0028589403 -0.048579517 -0.016536837 -395.15264 0 163100 -395.15264 -395.15264 -0.031985927 0.031564768 -0.053577665 -0.073944885 -395.15264 0 163200 -395.15264 -395.15264 -0.010741171 0.026573697 -0.022885962 -0.035911249 -395.15264 0 163278 -395.15264 -395.15264 0.016803311 -0.016809255 0.040982675 0.026236512 -395.15264 0 Loop time of 0.809619 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 = -395.149531606 -395.15263513 -395.15263513 Force two-norm initial, final = 0.765839 6.30645e-05 Force max component initial, final = 0.529834 4.92116e-05 Final line search alpha, max atom move = 1 4.92116e-05 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67718 | 0.67718 | 0.67718 | 0.0 | 83.64 Neigh | 0.045285 | 0.045285 | 0.045285 | 0.0 | 5.59 Comm | 0.023074 | 0.023074 | 0.023074 | 0.0 | 2.85 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.10 Other | | 0.0631 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 108 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 : 163278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163278 -395.09041 -395.09041 303.79028 333.27016 74.893733 503.20694 -395.09041 0 163300 -395.09419 -395.09419 -28.046745 14.239865 -114.88638 16.506274 -395.09419 0 163400 -395.09478 -395.09478 2.7293397 2.6602722 2.6906025 2.8371445 -395.09478 0 163500 -395.09478 -395.09478 0.75914353 0.75802699 1.0800393 0.43936429 -395.09478 0 163600 -395.09478 -395.09478 0.82634764 0.77627636 0.37462211 1.3281444 -395.09478 0 163700 -395.09478 -395.09478 -1.0420043 -1.7162821 -1.3089609 -0.10076987 -395.09478 0 163800 -395.09478 -395.09478 0.12347459 0.21321913 -0.03743941 0.19464404 -395.09478 0 163900 -395.09478 -395.09478 0.071607388 0.091597636 0.080454619 0.042769909 -395.09478 0 164000 -395.09478 -395.09478 -1.9040996e-05 0.0011409038 -0.0032828828 0.002084856 -395.09478 0 164100 -395.09478 -395.09478 1.9174697e-05 2.3026752e-05 -1.4859003e-05 4.9356343e-05 -395.09478 0 164200 -395.09478 -395.09478 3.5336541e-07 3.6844337e-07 8.0544132e-07 -1.1378846e-07 -395.09478 0 164300 -395.09478 -395.09478 -1.8663794e-09 -7.8144877e-09 -4.7430971e-10 2.6896591e-09 -395.09478 0 164314 -395.09478 -395.09478 1.748884e-09 4.4146397e-09 9.3892582e-10 -1.0691356e-10 -395.09478 0 Loop time of 0.986218 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.090412661 -395.094782329 -395.094782329 Force two-norm initial, final = 0.753788 7.105e-12 Force max component initial, final = 0.604122 5.30178e-12 Final line search alpha, max atom move = 1 5.30178e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85578 | 0.85578 | 0.85578 | 0.0 | 86.77 Neigh | 0.022448 | 0.022448 | 0.022448 | 0.0 | 2.28 Comm | 0.026816 | 0.026816 | 0.026816 | 0.0 | 2.72 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.10 Other | | 0.07996 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 164314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164314 -395.02901 -395.02901 216.06292 113.09862 83.15353 451.93661 -395.02901 0 164400 -395.03295 -395.03295 1.1809138 -1.9883405 -1.0224111 6.553493 -395.03295 0 164500 -395.03301 -395.03301 0.42627528 1.8688198 1.0124934 -1.6024873 -395.03301 0 164600 -395.03301 -395.03301 0.12432636 0.27137528 0.19988434 -0.098280547 -395.03301 0 164700 -395.03301 -395.03301 0.1417124 0.1756844 0.15593776 0.093515032 -395.03301 0 164800 -395.03301 -395.03301 0.21635572 0.14771579 0.17477023 0.32658113 -395.03301 0 164900 -395.03301 -395.03301 0.036385285 0.011461263 0.082521035 0.015173555 -395.03301 0 165000 -395.03301 -395.03301 0.0042296218 0.013427874 -0.0042461631 0.0035071544 -395.03301 0 165100 -395.03301 -395.03301 0.0063870131 0.0078657978 0.0023465772 0.0089486643 -395.03301 0 165200 -395.03301 -395.03301 0.0030598011 0.0025924427 0.0040458483 0.0025411122 -395.03301 0 165300 -395.03301 -395.03301 0.0021426929 0.002036524 0.0029702903 0.0014212645 -395.03301 0 165400 -395.03301 -395.03301 0.00033580181 -0.0015768406 0.0073384084 -0.0047541624 -395.03301 0 165500 -395.03301 -395.03301 -0.00014301214 9.5060641e-05 -0.00022804526 -0.00029605179 -395.03301 0 165600 -395.03301 -395.03301 2.8649315e-06 2.3051922e-06 3.2840275e-06 3.0055749e-06 -395.03301 0 165700 -395.03301 -395.03301 -1.1828578e-08 -1.0995504e-08 -2.3165165e-08 -1.325065e-09 -395.03301 0 165800 -395.03301 -395.03301 -6.8918774e-09 -9.304008e-09 -1.0089411e-08 -1.2822136e-09 -395.03301 0 165900 -395.03301 -395.03301 1.7500465e-09 2.1853103e-09 3.4232603e-09 -3.5843122e-10 -395.03301 0 165909 -395.03301 -395.03301 1.5698211e-09 8.8034363e-10 9.930742e-10 2.8360455e-09 -395.03301 0 Loop time of 1.4935 on 1 procs for 1595 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 = -395.029012654 -395.033011989 -395.033011989 Force two-norm initial, final = 0.595586 3.9715e-12 Force max component initial, final = 0.542844 3.40632e-12 Final line search alpha, max atom move = 1 3.40632e-12 Iterations, force evaluations = 1595 3190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3026 | 1.3026 | 1.3026 | 0.0 | 87.22 Neigh | 0.028251 | 0.028251 | 0.028251 | 0.0 | 1.89 Comm | 0.040519 | 0.040519 | 0.040519 | 0.0 | 2.71 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.09 Other | | 0.1204 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 165909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165909 -394.96657 -394.96657 126.74386 -118.2036 93.810142 404.62502 -394.96657 0 166000 -394.97042 -394.97042 -0.90981754 11.391589 -6.1097127 -8.0113288 -394.97042 0 166100 -394.9705 -394.9705 -1.5215719 -1.7199373 -0.84505611 -1.9997224 -394.9705 0 166200 -394.9705 -394.9705 0.33323102 0.0043434828 0.65361782 0.34173177 -394.9705 0 166300 -394.9705 -394.9705 -0.036910538 -0.056741755 0.0043971899 -0.05838705 -394.9705 0 166326 -394.9705 -394.9705 -0.038108979 -0.089193182 0.0046207994 -0.029754555 -394.9705 0 Loop time of 0.433209 on 1 procs for 417 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.966569722 -394.970502574 -394.970502574 Force two-norm initial, final = 0.546593 0.000145728 Force max component initial, final = 0.486219 0.000107254 Final line search alpha, max atom move = 1 0.000107254 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35181 | 0.35181 | 0.35181 | 0.0 | 81.21 Neigh | 0.035808 | 0.035808 | 0.035808 | 0.0 | 8.27 Comm | 0.01274 | 0.01274 | 0.01274 | 0.0 | 2.94 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.09 Other | | 0.03238 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 166326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166326 -394.90629 -394.90629 60.786891 -239.14817 91.183421 330.32543 -394.90629 0 166400 -394.9093 -394.9093 -2.6985209 -4.1137822 3.8795077 -7.8612883 -394.9093 0 166500 -394.90932 -394.90932 -1.4042136 -1.9419666 -0.27173213 -1.9989422 -394.90932 0 166600 -394.90932 -394.90932 -0.13821583 0.029512773 -0.29876 -0.14540026 -394.90932 0 166700 -394.90932 -394.90932 0.057005325 0.10240739 0.0066795233 0.061929057 -394.90932 0 166724 -394.90932 -394.90932 -0.0094242089 -0.010494556 -0.008909528 -0.0088685429 -394.90932 0 Loop time of 0.39185 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 = -394.906285048 -394.909324734 -394.909324734 Force two-norm initial, final = 0.525889 2.96791e-05 Force max component initial, final = 0.397063 1.26233e-05 Final line search alpha, max atom move = 1 1.26233e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32207 | 0.32207 | 0.32207 | 0.0 | 82.19 Neigh | 0.029119 | 0.029119 | 0.029119 | 0.0 | 7.43 Comm | 0.011209 | 0.011209 | 0.011209 | 0.0 | 2.86 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.09 Other | | 0.02899 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166724 -394.84838 -394.84838 71.553823 -166.91317 77.102311 304.47233 -394.84838 0 166800 -394.85104 -394.85104 -26.976274 -41.061048 -23.77104 -16.096735 -394.85104 0 166900 -394.85108 -394.85108 -0.17395325 -0.077284599 -0.14906822 -0.29550693 -394.85108 0 167000 -394.85108 -394.85108 0.15610484 -0.24260672 0.21321035 0.49771088 -394.85108 0 167100 -394.85108 -394.85108 -0.02898279 -0.094889081 -0.12864599 0.1365867 -394.85108 0 167200 -394.85108 -394.85108 0.036550857 0.03695831 0.031570584 0.041123676 -394.85108 0 167300 -394.85108 -394.85108 0.011972531 0.016733136 0.0090031191 0.010181338 -394.85108 0 167400 -394.85108 -394.85108 0.0098828047 0.015158557 0.007906717 0.0065831405 -394.85108 0 167500 -394.85108 -394.85108 0.00017559977 -0.0033771777 0.00081806344 0.0030859135 -394.85108 0 167600 -394.85108 -394.85108 0.00068733957 0.00053269829 0.0010858452 0.00044347524 -394.85108 0 167700 -394.85108 -394.85108 -0.00023672227 -0.00030151043 -0.0001590886 -0.00024956778 -394.85108 0 167800 -394.85108 -394.85108 -1.7936128e-07 -4.7519958e-06 -8.3143859e-06 1.2528298e-05 -394.85108 0 167900 -394.85108 -394.85108 -2.7646214e-08 3.5589199e-08 -2.2242424e-08 -9.6285415e-08 -394.85108 0 167966 -394.85108 -394.85108 1.7345507e-09 6.3276067e-09 -6.4977607e-10 -4.7417839e-10 -394.85108 0 Loop time of 1.18488 on 1 procs for 1242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.848382275 -394.851080297 -394.851080297 Force two-norm initial, final = 0.453286 8.28873e-12 Force max component initial, final = 0.366064 7.61174e-12 Final line search alpha, max atom move = 1 7.61174e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0244 | 1.0244 | 1.0244 | 0.0 | 86.45 Neigh | 0.033439 | 0.033439 | 0.033439 | 0.0 | 2.82 Comm | 0.032016 | 0.032016 | 0.032016 | 0.0 | 2.70 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.02 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.10 Other | | 0.09366 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 167966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167966 -394.79669 -394.79669 107.35358 -73.317084 68.728739 326.64909 -394.79669 0 168000 -394.7994 -394.7994 -23.568634 -56.714221 -31.699342 17.70766 -394.7994 0 168100 -394.79954 -394.79954 1.1759996 2.9338039 1.5801272 -0.98593222 -394.79954 0 168200 -394.79954 -394.79954 0.68772487 0.094647869 0.93655433 1.0319724 -394.79954 0 168300 -394.79954 -394.79954 -0.036489353 0.050924612 -0.089823222 -0.07056945 -394.79954 0 168400 -394.79954 -394.79954 -0.012562257 0.0088413099 0.011973242 -0.058501321 -394.79954 0 168500 -394.79954 -394.79954 -0.012894097 -0.051371039 0.010619114 0.0020696327 -394.79954 0 168600 -394.79954 -394.79954 -0.019990363 0.0060824516 -0.030899264 -0.035154276 -394.79954 0 168700 -394.79954 -394.79954 0.00097377885 0.00070862209 0.0010978687 0.0011148458 -394.79954 0 168800 -394.79954 -394.79954 1.871852e-05 -3.1505646e-06 4.5779591e-05 1.3526534e-05 -394.79954 0 168900 -394.79954 -394.79954 5.3479963e-07 2.5030412e-07 2.3725294e-07 1.1168418e-06 -394.79954 0 168982 -394.79954 -394.79954 1.4431183e-08 1.5587004e-08 2.7380882e-08 3.2566461e-10 -394.79954 0 Loop time of 0.976169 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796686513 -394.79954144 -394.79954144 Force two-norm initial, final = 0.438901 3.86843e-11 Force max component initial, final = 0.392814 3.29317e-11 Final line search alpha, max atom move = 1 3.29317e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84139 | 0.84139 | 0.84139 | 0.0 | 86.19 Neigh | 0.030312 | 0.030312 | 0.030312 | 0.0 | 3.11 Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 2.72 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00090122 | 0.00090122 | 0.00090122 | 0.0 | 0.09 Other | | 0.07687 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 168982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168982 -394.75408 -394.75408 133.18049 -11.960948 58.61457 352.88784 -394.75408 0 169000 -394.75669 -394.75669 -39.912057 -56.224648 -16.06202 -47.449502 -394.75669 0 169100 -394.75697 -394.75697 0.096483635 1.3225535 -0.43840885 -0.59469376 -394.75697 0 169200 -394.75698 -394.75698 0.77285826 0.62563692 1.1724114 0.52052651 -394.75698 0 169300 -394.75698 -394.75698 0.11352537 0.12545179 0.077344903 0.13777942 -394.75698 0 169400 -394.75698 -394.75698 -0.018140201 0.006608422 0.0035551208 -0.064584146 -394.75698 0 169500 -394.75698 -394.75698 0.0026663454 0.0027473305 0.0020456387 0.003206067 -394.75698 0 169585 -394.75698 -394.75698 -0.00047083516 0.00041987204 -0.0012305021 -0.00060187542 -394.75698 0 Loop time of 0.621656 on 1 procs for 603 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 = -394.7540761 -394.756978476 -394.756978476 Force two-norm initial, final = 0.456652 1.84159e-06 Force max component initial, final = 0.424482 1.48047e-06 Final line search alpha, max atom move = 1 1.48047e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51833 | 0.51833 | 0.51833 | 0.0 | 83.38 Neigh | 0.036143 | 0.036143 | 0.036143 | 0.0 | 5.81 Comm | 0.017472 | 0.017472 | 0.017472 | 0.0 | 2.81 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.09 Other | | 0.04902 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 79 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 : 169585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169585 -394.72156 -394.72156 146.84494 26.803952 42.685923 371.04494 -394.72156 0 169600 -394.72378 -394.72378 61.885002 38.008707 90.693268 56.953032 -394.72378 0 169700 -394.72423 -394.72423 -1.4579843 -10.475966 8.6884536 -2.5864402 -394.72423 0 169800 -394.72424 -394.72424 0.081321019 0.13507101 0.13936118 -0.03046914 -394.72424 0 169900 -394.72424 -394.72424 -0.68271417 -0.47831567 -0.97084992 -0.59897692 -394.72424 0 170000 -394.72424 -394.72424 -0.15337 -0.10848222 -0.20331861 -0.14830916 -394.72424 0 170100 -394.72424 -394.72424 0.069009249 0.039205149 0.056873322 0.11094927 -394.72424 0 170200 -394.72424 -394.72424 0.0022192094 0.00036146661 0.0027523056 0.0035438561 -394.72424 0 170300 -394.72424 -394.72424 -5.9281406e-05 -4.4265445e-05 -2.881322e-05 -0.00010476555 -394.72424 0 170400 -394.72424 -394.72424 1.5015765e-07 6.23276e-07 3.2718918e-07 -4.9999223e-07 -394.72424 0 170500 -394.72424 -394.72424 3.1915521e-08 7.3376898e-08 4.4032387e-08 -2.1662721e-08 -394.72424 0 170600 -394.72424 -394.72424 9.1577095e-09 -4.7323872e-09 3.5890603e-10 3.184661e-08 -394.72424 0 170689 -394.72424 -394.72424 8.2163611e-10 -1.3747208e-10 1.5703628e-09 1.0320176e-09 -394.72424 0 Loop time of 1.04539 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 = -394.721557539 -394.724240419 -394.724240419 Force two-norm initial, final = 0.472353 3.5162e-12 Force max component initial, final = 0.446459 1.89009e-12 Final line search alpha, max atom move = 1 1.89009e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90215 | 0.90215 | 0.90215 | 0.0 | 86.30 Neigh | 0.031028 | 0.031028 | 0.031028 | 0.0 | 2.97 Comm | 0.028004 | 0.028004 | 0.028004 | 0.0 | 2.68 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.09 Other | | 0.08304 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 79 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 : 170689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170689 -394.69891 -394.69891 144.84446 47.072326 20.886688 366.57435 -394.69891 0 170700 -394.7006 -394.7006 -149.91492 -173.10349 -234.92252 -41.718742 -394.7006 0 170800 -394.70105 -394.70105 6.5086764 14.845725 3.6256131 1.0546908 -394.70105 0 170900 -394.70107 -394.70107 0.83216074 0.15027383 0.83790022 1.5083082 -394.70107 0 171000 -394.70107 -394.70107 0.78813179 0.91979 0.98994994 0.45465544 -394.70107 0 171100 -394.70107 -394.70107 0.010381451 -0.0073590433 -0.0014412617 0.039944659 -394.70107 0 171200 -394.70107 -394.70107 -0.046756266 -0.046355259 -0.087341331 -0.0065722072 -394.70107 0 171300 -394.70107 -394.70107 -0.0015776407 -0.018715687 0.0022047368 0.011778029 -394.70107 0 171400 -394.70107 -394.70107 0.062992675 0.016239841 0.070878909 0.10185927 -394.70107 0 171500 -394.70107 -394.70107 -0.0007110999 -0.0025272923 -0.00038126251 0.00077525515 -394.70107 0 171577 -394.70107 -394.70107 0.0031024943 0.0058038983 0.0025153419 0.00098824268 -394.70107 0 Loop time of 0.842195 on 1 procs for 888 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698911484 -394.70106871 -394.70106871 Force two-norm initial, final = 0.462026 9.98871e-06 Force max component initial, final = 0.441221 6.988e-06 Final line search alpha, max atom move = 1 6.988e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71742 | 0.71742 | 0.71742 | 0.0 | 85.18 Neigh | 0.034462 | 0.034462 | 0.034462 | 0.0 | 4.09 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 2.75 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.03 Modify | 0.00078583 | 0.00078583 | 0.00078583 | 0.0 | 0.09 Other | | 0.06609 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 80 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 : 171577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171577 -394.68479 -394.68479 120.2994 45.194699 -3.8374356 319.54095 -394.68479 0 171600 -394.68599 -394.68599 -92.598922 -38.711876 -95.041623 -144.04327 -394.68599 0 171700 -394.68618 -394.68618 -0.82542973 -1.8208109 -1.3358687 0.68039034 -394.68618 0 171800 -394.68618 -394.68618 0.14191112 0.14990254 0.14198526 0.13384555 -394.68618 0 171900 -394.68618 -394.68618 -0.021091214 -0.013855748 -0.024180887 -0.025237006 -394.68618 0 172000 -394.68618 -394.68618 -0.012992934 0.010387671 -0.024804375 -0.024562097 -394.68618 0 172100 -394.68618 -394.68618 -0.0015109051 -0.0004898626 -0.0035275116 -0.00051534099 -394.68618 0 172200 -394.68618 -394.68618 -0.0021968374 -0.0034708633 -0.0017288605 -0.0013907883 -394.68618 0 172300 -394.68618 -394.68618 -0.00027503862 -0.00081371832 -0.0011761737 0.0011647762 -394.68618 0 172400 -394.68618 -394.68618 -3.1119473e-07 7.0599279e-05 0.00011887762 -0.00019041049 -394.68618 0 172428 -394.68618 -394.68618 -1.0465176e-05 7.885465e-05 -8.8943056e-05 -2.1307122e-05 -394.68618 0 Loop time of 0.855573 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.684791414 -394.686184824 -394.686184824 Force two-norm initial, final = 0.399999 1.49956e-07 Force max component initial, final = 0.384725 1.0712e-07 Final line search alpha, max atom move = 1 1.0712e-07 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72638 | 0.72638 | 0.72638 | 0.0 | 84.90 Neigh | 0.035171 | 0.035171 | 0.035171 | 0.0 | 4.11 Comm | 0.023692 | 0.023692 | 0.023692 | 0.0 | 2.77 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.02 Modify | 0.00081587 | 0.00081587 | 0.00081587 | 0.0 | 0.10 Other | | 0.06934 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 86 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172428 -394.67693 -394.67693 79.896717 32.178671 -23.500579 231.01206 -394.67693 0 172500 -394.67757 -394.67757 1.8008104 1.7414049 1.8471033 1.813923 -394.67757 0 172600 -394.67759 -394.67759 -0.45108924 -0.28595272 -0.76496577 -0.30234925 -394.67759 0 172700 -394.67759 -394.67759 -0.63067223 -0.68746883 -0.22145495 -0.98309289 -394.67759 0 172800 -394.67759 -394.67759 0.18887941 -0.66723537 -0.4029517 1.6368253 -394.67759 0 172900 -394.67759 -394.67759 -0.064154443 -0.048918661 -0.027455795 -0.11608887 -394.67759 0 173000 -394.67759 -394.67759 -0.023954982 -0.048386807 -0.02824934 0.0047712015 -394.67759 0 173100 -394.67759 -394.67759 -0.02208334 -0.040503946 0.0050858116 -0.030831885 -394.67759 0 173200 -394.67759 -394.67759 -0.0034548261 -0.0027835536 -0.0017203619 -0.0058605627 -394.67759 0 173202 -394.67759 -394.67759 0.00014387194 0.0053231251 -0.011580042 0.0066885328 -394.67759 0 Loop time of 0.750843 on 1 procs for 774 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 = -394.676927869 -394.677589795 -394.677589795 Force two-norm initial, final = 0.289453 1.81402e-05 Force max component initial, final = 0.278203 1.39488e-05 Final line search alpha, max atom move = 1 1.39488e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64548 | 0.64548 | 0.64548 | 0.0 | 85.97 Neigh | 0.023925 | 0.023925 | 0.023925 | 0.0 | 3.19 Comm | 0.020228 | 0.020228 | 0.020228 | 0.0 | 2.69 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.03 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.10 Other | | 0.06021 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 173202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173202 -394.67318 -394.67318 39.689075 24.938356 -32.808423 126.93729 -394.67318 0 173300 -394.67337 -394.67337 -0.76492257 0.58241621 -3.2069666 0.32978268 -394.67337 0 173400 -394.67338 -394.67338 0.55666287 0.84474027 0.71951719 0.10573114 -394.67338 0 173500 -394.67338 -394.67338 0.52607993 0.42054532 0.37074404 0.78695045 -394.67338 0 173600 -394.67338 -394.67338 0.023820017 0.062590029 -0.041375108 0.05024513 -394.67338 0 173700 -394.67338 -394.67338 -0.048154594 -0.050390274 -0.04496512 -0.049108388 -394.67338 0 173800 -394.67338 -394.67338 -0.0056635887 -0.0029575239 -0.0071458092 -0.006887433 -394.67338 0 173900 -394.67338 -394.67338 -0.025673981 0.0064424884 -0.032230567 -0.051233864 -394.67338 0 174000 -394.67338 -394.67338 -0.021017905 -0.022983804 -0.018352062 -0.02171785 -394.67338 0 174100 -394.67338 -394.67338 0.0028496703 0.0062924785 0.0042494216 -0.001992889 -394.67338 0 174200 -394.67338 -394.67338 0.00011834002 0.00021241303 -0.00052450812 0.00066711514 -394.67338 0 174300 -394.67338 -394.67338 -2.6658046e-07 1.5152597e-05 5.1235515e-06 -2.107589e-05 -394.67338 0 174366 -394.67338 -394.67338 -7.0208687e-09 -2.0797912e-07 -3.1752111e-08 2.1866863e-07 -394.67338 0 Loop time of 1.08758 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.673181051 -394.673376328 -394.673376328 Force two-norm initial, final = 0.164291 3.83601e-10 Force max component initial, final = 0.152891 2.63365e-10 Final line search alpha, max atom move = 1 2.63365e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95345 | 0.95345 | 0.95345 | 0.0 | 87.67 Neigh | 0.015662 | 0.015662 | 0.015662 | 0.0 | 1.44 Comm | 0.028698 | 0.028698 | 0.028698 | 0.0 | 2.64 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.02 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.10 Other | | 0.08849 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 174366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174366 -394.67256 -394.67256 7.9126675 31.370266 -32.038295 24.406031 -394.67256 0 174400 -394.67258 -394.67258 -0.15807841 -4.3923877 -1.7042618 5.6224142 -394.67258 0 174500 -394.67258 -394.67258 0.19172666 0.34281003 0.33800635 -0.10563639 -394.67258 0 174600 -394.67258 -394.67258 0.26497451 -0.078328654 0.77390809 0.099344086 -394.67258 0 174700 -394.67258 -394.67258 0.30398954 0.047891896 0.12848184 0.73559488 -394.67258 0 174800 -394.67258 -394.67258 0.027403366 -0.031494742 0.068097145 0.045607695 -394.67258 0 174900 -394.67258 -394.67258 0.011052373 -0.0090341594 0.022039565 0.020151714 -394.67258 0 175000 -394.67258 -394.67258 0.0061545831 0.012843357 0.00083950589 0.004780886 -394.67258 0 175095 -394.67258 -394.67258 -0.00028175968 5.409816e-06 -0.00024945358 -0.00060123529 -394.67258 0 Loop time of 0.677857 on 1 procs for 729 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 = -394.672561653 -394.672579889 -394.672579889 Force two-norm initial, final = 0.0621944 1.38893e-06 Force max component initial, final = 0.0385919 7.24214e-07 Final line search alpha, max atom move = 1 7.24214e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5988 | 0.5988 | 0.5988 | 0.0 | 88.34 Neigh | 0.0043697 | 0.0043697 | 0.0043697 | 0.0 | 0.64 Comm | 0.017841 | 0.017841 | 0.017841 | 0.0 | 2.63 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069118 | 0.00069118 | 0.00069118 | 0.0 | 0.10 Other | | 0.05601 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 175095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175095 -394.67516 -394.67516 -22.121496 40.516718 -28.286199 -78.595007 -394.67516 0 175100 -394.6752 -394.6752 -22.09582 -9.3657506 53.119489 -110.0412 -394.6752 0 175200 -394.67525 -394.67525 0.32696686 -0.35426094 0.70226197 0.63289955 -394.67525 0 175300 -394.67525 -394.67525 0.6873408 1.8282866 0.49423361 -0.26049786 -394.67525 0 175400 -394.67526 -394.67526 0.076971622 0.069244771 0.039415063 0.12225503 -394.67526 0 175500 -394.67526 -394.67526 0.053550844 -0.094586665 0.055888014 0.19935118 -394.67526 0 175550 -394.67526 -394.67526 0.0072898438 0.063369686 -0.055552046 0.014051891 -394.67526 0 Loop time of 0.45479 on 1 procs for 455 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 = -394.675160006 -394.675255212 -394.675255212 Force two-norm initial, final = 0.114211 0.000106909 Force max component initial, final = 0.0946734 7.63239e-05 Final line search alpha, max atom move = 1 7.63239e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3898 | 0.3898 | 0.3898 | 0.0 | 85.71 Neigh | 0.014751 | 0.014751 | 0.014751 | 0.0 | 3.24 Comm | 0.012627 | 0.012627 | 0.012627 | 0.0 | 2.78 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.09 Other | | 0.0371 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 175550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175550 -394.68199 -394.68199 -61.918842 33.23066 -31.398495 -187.58869 -394.68199 0 175600 -394.68243 -394.68243 -7.5630672 -9.4299919 1.8848366 -15.144046 -394.68243 0 175700 -394.68245 -394.68245 0.023692403 -0.22443903 -0.12379608 0.41931232 -394.68245 0 175800 -394.68245 -394.68245 -0.086899718 0.051246006 0.037403712 -0.34934887 -394.68245 0 175900 -394.68245 -394.68245 -0.31418832 -0.13398431 -0.30117407 -0.50740659 -394.68245 0 176000 -394.68245 -394.68245 0.041717711 0.045413203 0.027676828 0.052063102 -394.68245 0 176100 -394.68245 -394.68245 0.0021418161 0.0028959156 0.0052502685 -0.0017207359 -394.68245 0 176200 -394.68245 -394.68245 0.0047547973 0.0063963779 0.004746615 0.003121399 -394.68245 0 176300 -394.68245 -394.68245 1.204774e-06 -5.5594142e-05 -0.00019295935 0.00025216781 -394.68245 0 176400 -394.68245 -394.68245 -4.8195436e-07 9.2546816e-07 -4.7324319e-06 2.3611006e-06 -394.68245 0 176500 -394.68245 -394.68245 3.9626663e-10 2.2228451e-09 -5.4892674e-09 4.4552222e-09 -394.68245 0 176514 -394.68245 -394.68245 -6.1904203e-10 -7.0293561e-12 -1.4334917e-09 -4.1660501e-10 -394.68245 0 Loop time of 0.899696 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681986847 -394.682454314 -394.682454314 Force two-norm initial, final = 0.237959 2.71058e-12 Force max component initial, final = 0.225953 1.72647e-12 Final line search alpha, max atom move = 1 1.72647e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78329 | 0.78329 | 0.78329 | 0.0 | 87.06 Neigh | 0.017971 | 0.017971 | 0.017971 | 0.0 | 2.00 Comm | 0.024324 | 0.024324 | 0.024324 | 0.0 | 2.70 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.10 Other | | 0.07302 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 176514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176514 -394.6952 -394.6952 -110.43738 9.7840064 -42.602659 -298.4935 -394.6952 0 176600 -394.69639 -394.69639 -12.289997 -0.21896499 -22.925396 -13.725629 -394.69639 0 176700 -394.6964 -394.6964 0.57458417 -0.013687339 0.82756337 0.90987649 -394.6964 0 176800 -394.6964 -394.6964 -0.36804186 0.34348569 -0.58101906 -0.86659219 -394.6964 0 176900 -394.6964 -394.6964 0.0047255517 -0.045151725 0.014846097 0.044482284 -394.6964 0 176902 -394.6964 -394.6964 0.028805033 0.047618005 0.0259496 0.012847493 -394.6964 0 Loop time of 0.378312 on 1 procs for 388 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 = -394.695200759 -394.696404749 -394.696404749 Force two-norm initial, final = 0.371943 7.83644e-05 Force max component initial, final = 0.359494 5.73315e-05 Final line search alpha, max atom move = 1 5.73315e-05 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31031 | 0.31031 | 0.31031 | 0.0 | 82.03 Neigh | 0.02775 | 0.02775 | 0.02775 | 0.0 | 7.34 Comm | 0.011075 | 0.011075 | 0.011075 | 0.0 | 2.93 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.10 Other | | 0.02874 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 176902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176902 -394.71791 -394.71791 -162.00896 -23.229246 -60.703733 -402.09389 -394.71791 0 177000 -394.72017 -394.72017 -2.6509626 11.139766 -7.6850823 -11.407571 -394.72017 0 177100 -394.7202 -394.7202 0.37534088 0.34108039 0.42734131 0.35760095 -394.7202 0 177200 -394.7202 -394.7202 -0.023346175 -0.094322568 0.0065214634 0.01776258 -394.7202 0 177300 -394.7202 -394.7202 -0.058508287 -0.18886972 0.035840438 -0.022495584 -394.7202 0 177400 -394.7202 -394.7202 -0.019458393 -0.040256592 -0.0054052471 -0.01271334 -394.7202 0 177500 -394.7202 -394.7202 -0.0030601411 0.0026245133 -0.0070790899 -0.0047258469 -394.7202 0 177600 -394.7202 -394.7202 -0.00016442072 4.7059406e-05 -0.00035690065 -0.00018342091 -394.7202 0 177700 -394.7202 -394.7202 -3.3645788e-07 -3.378424e-07 -3.3655426e-07 -3.3497698e-07 -394.7202 0 177800 -394.7202 -394.7202 -6.3459202e-08 -8.3965303e-08 -5.9668822e-08 -4.674348e-08 -394.7202 0 177877 -394.7202 -394.7202 -7.819827e-10 -2.4190844e-10 -1.7465876e-09 -3.5745202e-10 -394.7202 0 Loop time of 0.904664 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.717914579 -394.720196729 -394.720196729 Force two-norm initial, final = 0.502547 3.07253e-12 Force max component initial, final = 0.484155 2.10227e-12 Final line search alpha, max atom move = 1 2.10227e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7804 | 0.7804 | 0.7804 | 0.0 | 86.26 Neigh | 0.025992 | 0.025992 | 0.025992 | 0.0 | 2.87 Comm | 0.024631 | 0.024631 | 0.024631 | 0.0 | 2.72 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.10 Other | | 0.0726 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 177877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177877 -394.75365 -394.75365 -202.73252 -43.876093 -79.091715 -485.22974 -394.75365 0 177900 -394.75665 -394.75665 11.114452 1.5307542 25.910689 5.9019125 -394.75665 0 178000 -394.75707 -394.75707 1.6363695 1.1856014 2.0537464 1.6697606 -394.75707 0 178100 -394.75708 -394.75708 4.6012806 6.5200085 -1.885124 9.1689574 -394.75708 0 178200 -394.75708 -394.75708 -0.34158675 0.24234367 -0.80080348 -0.46630045 -394.75708 0 178300 -394.75708 -394.75708 -0.042990099 -0.0042340192 -0.027130924 -0.097605355 -394.75708 0 178400 -394.75708 -394.75708 -0.011790091 0.0043792411 -0.030563894 -0.0091856199 -394.75708 0 178465 -394.75708 -394.75708 0.0052022211 0.0095312527 -0.0032567564 0.009332167 -394.75708 0 Loop time of 0.588474 on 1 procs for 588 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 = -394.75365192 -394.757075828 -394.757075828 Force two-norm initial, final = 0.609695 1.66691e-05 Force max component initial, final = 0.584059 1.14673e-05 Final line search alpha, max atom move = 1 1.14673e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48853 | 0.48853 | 0.48853 | 0.0 | 83.02 Neigh | 0.035891 | 0.035891 | 0.035891 | 0.0 | 6.10 Comm | 0.017091 | 0.017091 | 0.017091 | 0.0 | 2.90 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.09 Other | | 0.04631 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 77 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 : 178465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178465 -394.80499 -394.80499 -220.22238 -37.882114 -90.733641 -532.05138 -394.80499 0 178500 -394.80881 -394.80881 -63.900431 -129.26222 -9.450421 -52.988651 -394.80881 0 178600 -394.80914 -394.80914 4.509759 5.3714735 3.7797271 4.3780764 -394.80914 0 178700 -394.80914 -394.80914 0.33984467 -0.22774833 0.33804765 0.9092347 -394.80914 0 178800 -394.80914 -394.80914 0.11241689 -0.0046888354 0.13703654 0.20490298 -394.80914 0 178900 -394.80914 -394.80914 -0.0045510341 0.0092298325 -0.027066151 0.0041832161 -394.80914 0 179000 -394.80914 -394.80914 -0.0024066084 0.0087152738 -0.012228249 -0.0037068498 -394.80914 0 179100 -394.80914 -394.80914 -0.00013603449 0.00031404637 0.00017251796 -0.0008946678 -394.80914 0 179200 -394.80914 -394.80914 -6.8086181e-05 -8.4556563e-05 -8.6061415e-05 -3.3640564e-05 -394.80914 0 179300 -394.80914 -394.80914 9.4100342e-09 4.7139521e-08 -1.4832042e-08 -4.0773771e-09 -394.80914 0 179375 -394.80914 -394.80914 -3.8091061e-09 -7.2177082e-09 1.8378737e-09 -6.0474838e-09 -394.80914 0 Loop time of 0.879995 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 = -394.804993348 -394.809144896 -394.809144896 Force two-norm initial, final = 0.669664 1.285e-11 Force max component initial, final = 0.640149 8.67988e-12 Final line search alpha, max atom move = 1 8.67988e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75235 | 0.75235 | 0.75235 | 0.0 | 85.49 Neigh | 0.03014 | 0.03014 | 0.03014 | 0.0 | 3.43 Comm | 0.024404 | 0.024404 | 0.024404 | 0.0 | 2.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.12 Other | | 0.07188 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 66 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 : 179375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179375 -394.87185 -394.87185 -209.10641 3.2419463 -93.62651 -536.93467 -394.87185 0 179400 -394.87566 -394.87566 37.98925 46.012416 64.952083 3.0032506 -394.87566 0 179500 -394.87607 -394.87607 -5.9188989 -15.252217 4.5397119 -7.0441919 -394.87607 0 179600 -394.87609 -394.87609 1.3389633 2.8010166 1.0083493 0.20752388 -394.87609 0 179700 -394.87609 -394.87609 0.57032157 0.62857792 0.022847826 1.059539 -394.87609 0 179800 -394.87609 -394.87609 -0.18213625 -0.12945824 -0.27594456 -0.14100596 -394.87609 0 179900 -394.87609 -394.87609 0.035923825 0.021968475 0.043891752 0.041911247 -394.87609 0 180000 -394.87609 -394.87609 0.00077900953 0.00017065344 -0.020849124 0.023015499 -394.87609 0 180100 -394.87609 -394.87609 -0.0077584376 -0.023293833 -0.010839809 0.01085833 -394.87609 0 180200 -394.87609 -394.87609 0.013794624 0.020345334 0.01461058 0.0064279577 -394.87609 0 180300 -394.87609 -394.87609 0.0026112711 0.0094454848 -0.0011282788 -0.00048339276 -394.87609 0 180400 -394.87609 -394.87609 0.00038592507 0.0014355202 0.00067710024 -0.00095484519 -394.87609 0 180500 -394.87609 -394.87609 -2.144287e-06 -7.2110333e-05 9.4280005e-05 -2.8602533e-05 -394.87609 0 180600 -394.87609 -394.87609 -1.0650148e-08 1.4486376e-07 -6.6859281e-08 -1.0995492e-07 -394.87609 0 180681 -394.87609 -394.87609 -2.3463219e-09 -2.8561019e-10 -4.2300158e-09 -2.5233396e-09 -394.87609 0 Loop time of 1.26404 on 1 procs for 1306 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.871849169 -394.876088022 -394.876088022 Force two-norm initial, final = 0.676328 9.77834e-12 Force max component initial, final = 0.645744 5.08525e-12 Final line search alpha, max atom move = 1 5.08525e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0746 | 1.0746 | 1.0746 | 0.0 | 85.01 Neigh | 0.049767 | 0.049767 | 0.049767 | 0.0 | 3.94 Comm | 0.035657 | 0.035657 | 0.035657 | 0.0 | 2.82 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.10 Other | | 0.1026 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 120 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 : 180681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180681 -394.95106 -394.95106 -174.34613 85.341013 -93.691562 -514.68783 -394.95106 0 180700 -394.95452 -394.95452 78.594906 85.287383 68.937503 81.559832 -394.95452 0 180800 -394.95498 -394.95498 -0.3927105 -6.3346169 2.3594451 2.7970403 -394.95498 0 180900 -394.95498 -394.95498 -0.070384775 -0.05017499 -0.021098506 -0.13988083 -394.95498 0 181000 -394.95499 -394.95499 -0.29111641 -0.64290862 -0.057268163 -0.17317245 -394.95499 0 181055 -394.95499 -394.95499 -0.018309189 -0.011446467 -0.024111747 -0.019369353 -394.95499 0 Loop time of 0.391874 on 1 procs for 374 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.951055793 -394.95498507 -394.95498507 Force two-norm initial, final = 0.658622 4.18835e-05 Force max component initial, final = 0.618748 2.89791e-05 Final line search alpha, max atom move = 1 2.89791e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31335 | 0.31335 | 0.31335 | 0.0 | 79.96 Neigh | 0.035563 | 0.035563 | 0.035563 | 0.0 | 9.08 Comm | 0.011889 | 0.011889 | 0.011889 | 0.0 | 3.03 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.09 Other | | 0.03063 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 181055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181055 -395.03703 -395.03703 -133.00872 195.42097 -100.25318 -494.19395 -395.03703 0 181100 -395.0407 -395.0407 2.5804399 3.2627966 5.2663727 -0.78784961 -395.0407 0 181200 -395.04083 -395.04083 -0.51766301 -0.66036158 -0.42784316 -0.4647843 -395.04083 0 181300 -395.04084 -395.04084 0.79708008 1.0494533 1.2842393 0.05754761 -395.04084 0 181400 -395.04084 -395.04084 -0.24742943 -0.16355394 -0.31569548 -0.26303885 -395.04084 0 181500 -395.04084 -395.04084 0.0203049 0.016527286 0.015933336 0.028454077 -395.04084 0 181517 -395.04084 -395.04084 -0.01456362 -0.012694146 -0.01497804 -0.016018674 -395.04084 0 Loop time of 0.452627 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 = -395.037031381 -395.040839079 -395.040839079 Force two-norm initial, final = 0.670444 3.47091e-05 Force max component initial, final = 0.593928 1.92574e-05 Final line search alpha, max atom move = 1 1.92574e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37504 | 0.37504 | 0.37504 | 0.0 | 82.86 Neigh | 0.028443 | 0.028443 | 0.028443 | 0.0 | 6.28 Comm | 0.013036 | 0.013036 | 0.013036 | 0.0 | 2.88 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.09 Other | | 0.03561 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 181517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181517 -395.12537 -395.12537 -163.74922 154.93401 -112.73421 -533.44747 -395.12537 0 181600 -395.12968 -395.12968 1.3003846 0.9937663 2.650949 0.25643841 -395.12968 0 181700 -395.12975 -395.12975 0.31195059 0.2346808 0.04780647 0.65336451 -395.12975 0 181800 -395.12975 -395.12975 0.020648466 0.019779378 0.040207583 0.0019584357 -395.12975 0 181900 -395.12975 -395.12975 -0.0069632776 -0.030294113 0.0098718658 -0.00046758512 -395.12975 0 182000 -395.12975 -395.12975 -0.0063004228 0.0028737865 0.020023584 -0.041798639 -395.12975 0 182072 -395.12975 -395.12975 -0.0013949046 -0.01015726 0.0010208314 0.0049517145 -395.12975 0 Loop time of 0.543868 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.125373956 -395.129749062 -395.129749062 Force two-norm initial, final = 0.704442 2.08786e-05 Force max component initial, final = 0.640958 1.21964e-05 Final line search alpha, max atom move = 1 1.21964e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44619 | 0.44619 | 0.44619 | 0.0 | 82.04 Neigh | 0.038756 | 0.038756 | 0.038756 | 0.0 | 7.13 Comm | 0.016033 | 0.016033 | 0.016033 | 0.0 | 2.95 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.10 Other | | 0.04227 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 100 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 : 182072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182072 -395.21365 -395.21365 -227.89917 -37.088172 -105.83498 -540.77434 -395.21365 0 182100 -395.21747 -395.21747 -108.88778 -163.32796 -115.38662 -47.948763 -395.21747 0 182200 -395.2178 -395.2178 -12.515681 -11.511667 -17.506404 -8.5289716 -395.2178 0 182300 -395.21781 -395.21781 -0.22977561 -0.052659699 0.54000489 -1.176672 -395.21781 0 182400 -395.21781 -395.21781 -0.21940729 -0.16623746 -0.20468497 -0.28729943 -395.21781 0 182500 -395.21781 -395.21781 0.30814279 0.34910657 0.22288253 0.35243928 -395.21781 0 182600 -395.21781 -395.21781 -0.0016337127 0.00048493601 0.01354757 -0.018933644 -395.21781 0 182700 -395.21781 -395.21781 -0.006612297 0.017946731 -0.011378265 -0.026405356 -395.21781 0 182800 -395.21781 -395.21781 0.00024788551 0.00064681055 0.001817133 -0.001720287 -395.21781 0 182900 -395.21781 -395.21781 0.00019840106 0.00019450951 0.00025664953 0.00014404415 -395.21781 0 183000 -395.21781 -395.21781 3.2540691e-05 3.9493434e-05 1.1738216e-05 4.6390421e-05 -395.21781 0 183023 -395.21781 -395.21781 -6.5777902e-05 -7.1053514e-05 -9.718426e-05 -2.9095931e-05 -395.21781 0 Loop time of 0.898114 on 1 procs for 951 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 = -395.213649643 -395.217806162 -395.217806162 Force two-norm initial, final = 0.688023 1.61376e-07 Force max component initial, final = 0.649593 1.16704e-07 Final line search alpha, max atom move = 1 1.16704e-07 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76357 | 0.76357 | 0.76357 | 0.0 | 85.02 Neigh | 0.033903 | 0.033903 | 0.033903 | 0.0 | 3.77 Comm | 0.025783 | 0.025783 | 0.025783 | 0.0 | 2.87 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.09 Other | | 0.07382 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 86 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 : 183023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183023 -395.29621 -395.29621 -315.37052 -263.91786 -109.12638 -573.06731 -395.29621 0 183100 -395.30065 -395.30065 -0.55387439 -3.7824786 6.3657219 -4.2448665 -395.30065 0 183200 -395.30077 -395.30077 -0.25466886 4.1729191 -1.1961268 -3.7407989 -395.30077 0 183300 -395.30077 -395.30077 0.047952249 -0.0098362956 -0.027408801 0.18110184 -395.30077 0 183400 -395.30077 -395.30077 -0.11609586 -0.16055239 0.0042398631 -0.19197506 -395.30077 0 183492 -395.30077 -395.30077 -0.0053458969 -0.0094491614 -0.0002308103 -0.0063577191 -395.30077 0 Loop time of 0.493415 on 1 procs for 469 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.296207136 -395.300767969 -395.300767969 Force two-norm initial, final = 0.792405 1.86807e-05 Force max component initial, final = 0.688174 1.13434e-05 Final line search alpha, max atom move = 1 1.13434e-05 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40148 | 0.40148 | 0.40148 | 0.0 | 81.37 Neigh | 0.03566 | 0.03566 | 0.03566 | 0.0 | 7.23 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 3.02 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.09 Other | | 0.04082 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 183492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183492 -395.36937 -395.36937 -344.03832 -406.67096 -86.180979 -539.26301 -395.36937 0 183500 -395.37209 -395.37209 -26.523946 -55.880098 -17.501164 -6.1905744 -395.37209 0 183600 -395.37315 -395.37315 -11.827579 9.1460323 -19.919632 -24.709136 -395.37315 0 183700 -395.37317 -395.37317 -1.850639 1.6090358 -0.91867334 -6.2422796 -395.37317 0 183800 -395.37317 -395.37317 2.2916442 3.0421059 -1.0362148 4.8690415 -395.37317 0 183900 -395.37317 -395.37317 0.094158429 0.16682034 -0.10299565 0.21865059 -395.37317 0 184000 -395.37317 -395.37317 0.016351642 0.0079925468 0.031794672 0.0092677061 -395.37317 0 184100 -395.37317 -395.37317 0.016250512 0.0057994378 0.032246254 0.010705845 -395.37317 0 184200 -395.37317 -395.37317 -0.027169056 -0.03082583 -0.032324563 -0.018356774 -395.37317 0 184300 -395.37317 -395.37317 0.00013401223 -0.00012851317 0.00029707246 0.00023347739 -395.37317 0 184400 -395.37317 -395.37317 2.3054461e-07 -7.1316906e-07 1.2494532e-06 1.5534967e-07 -395.37317 0 184500 -395.37317 -395.37317 -1.6788273e-08 -1.8888332e-08 -1.1398927e-08 -2.0077559e-08 -395.37317 0 184520 -395.37317 -395.37317 1.7650385e-08 1.4440435e-08 1.1122244e-08 2.7388476e-08 -395.37317 0 Loop time of 0.941182 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.369365086 -395.373166883 -395.373166883 Force two-norm initial, final = 0.836218 4.03962e-11 Force max component initial, final = 0.647318 3.28751e-11 Final line search alpha, max atom move = 1 3.28751e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79201 | 0.79201 | 0.79201 | 0.0 | 84.15 Neigh | 0.044897 | 0.044897 | 0.044897 | 0.0 | 4.77 Comm | 0.027325 | 0.027325 | 0.027325 | 0.0 | 2.90 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.10 Other | | 0.07578 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 102 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 : 184520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184520 -395.42524 -395.42524 -291.29853 -419.51917 -38.455536 -415.92089 -395.42524 0 184600 -395.42737 -395.42737 -8.7833335 -2.5365347 -10.643264 -13.170202 -395.42737 0 184700 -395.42739 -395.42739 -2.3064054 -1.4165348 -3.7954587 -1.7072227 -395.42739 0 184800 -395.42739 -395.42739 0.21361742 0.95581475 0.31500021 -0.62996269 -395.42739 0 184900 -395.42739 -395.42739 -0.034970429 -0.038657425 -0.032413483 -0.033840379 -395.42739 0 185000 -395.42739 -395.42739 0.027414922 -0.092549337 0.034101595 0.14069251 -395.42739 0 185100 -395.42739 -395.42739 -0.00014211083 0.00013235505 -0.0011729084 0.00061422086 -395.42739 0 185200 -395.42739 -395.42739 -0.00012040188 -0.00012121289 -0.00020608165 -3.3911115e-05 -395.42739 0 185300 -395.42739 -395.42739 5.0698703e-09 -4.3552262e-09 -1.1286187e-08 3.0851025e-08 -395.42739 0 185400 -395.42739 -395.42739 -3.4208675e-08 -4.0295515e-08 -2.3314812e-08 -3.9015699e-08 -395.42739 0 185451 -395.42739 -395.42739 -2.0293667e-10 -9.961697e-11 2.2734789e-09 -2.7826719e-09 -395.42739 0 Loop time of 0.825738 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 = -395.425238059 -395.427388863 -395.427388863 Force two-norm initial, final = 0.722235 4.69746e-12 Force max component initial, final = 0.503368 3.33863e-12 Final line search alpha, max atom move = 1 3.33863e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71225 | 0.71225 | 0.71225 | 0.0 | 86.26 Neigh | 0.021024 | 0.021024 | 0.021024 | 0.0 | 2.55 Comm | 0.023123 | 0.023123 | 0.023123 | 0.0 | 2.80 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.10 Other | | 0.06835 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 185451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185451 -395.45835 -395.45835 -182.26364 -321.76384 13.273239 -238.30031 -395.45835 0 185500 -395.45902 -395.45902 4.7172897 4.2235113 3.4598606 6.468497 -395.45902 0 185600 -395.45905 -395.45905 -1.5891297 -4.8681682 0.82953924 -0.72876016 -395.45905 0 185700 -395.45905 -395.45905 0.19235775 0.15528663 -0.17289955 0.59468617 -395.45905 0 185800 -395.45905 -395.45905 0.6391688 0.71513123 0.88206401 0.32031117 -395.45905 0 185900 -395.45905 -395.45905 0.38046932 0.47877051 0.11296416 0.5496733 -395.45905 0 186000 -395.45905 -395.45905 0.1904268 0.022766262 0.34135936 0.20715478 -395.45905 0 186100 -395.45905 -395.45905 0.070233103 0.028474179 0.072436438 0.10978869 -395.45905 0 186200 -395.45905 -395.45905 -0.038040592 -0.088392897 0.14578833 -0.17151721 -395.45905 0 186300 -395.45905 -395.45905 -0.0054539745 0.018146786 0.045089798 -0.079598507 -395.45905 0 186391 -395.45905 -395.45905 -0.0016311287 -0.0016920934 -0.0015373176 -0.0016639752 -395.45905 0 Loop time of 0.867931 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.458346339 -395.459046183 -395.459046183 Force two-norm initial, final = 0.485524 1.56814e-05 Force max component initial, final = 0.385941 3.28066e-06 Final line search alpha, max atom move = 1 3.28066e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75303 | 0.75303 | 0.75303 | 0.0 | 86.76 Neigh | 0.015874 | 0.015874 | 0.015874 | 0.0 | 1.83 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 2.79 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.0008893 | 0.0008893 | 0.0008893 | 0.0 | 0.10 Other | | 0.07372 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 186391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186391 -395.46812 -395.46812 -33.453502 -141.27777 68.995404 -28.078143 -395.46812 0 186400 -395.46817 -395.46817 -1.3463997 -4.781588 3.2499573 -2.5075685 -395.46817 0 186500 -395.46819 -395.46819 -0.54115071 -1.9821793 2.1829423 -1.8242151 -395.46819 0 186600 -395.46819 -395.46819 -1.348625 -0.73160822 -2.3814536 -0.93281322 -395.46819 0 186700 -395.46819 -395.46819 -0.32762571 -0.08016505 -0.37910409 -0.523608 -395.46819 0 186800 -395.46819 -395.46819 0.74657455 0.79414556 0.27819905 1.1673791 -395.46819 0 186900 -395.46819 -395.46819 -0.085139179 -0.0061557586 -0.11163688 -0.1376249 -395.46819 0 187000 -395.46819 -395.46819 -0.24289848 -0.12176018 -0.23102115 -0.3759141 -395.46819 0 187100 -395.46819 -395.46819 0.0014482729 0.0018741392 -0.01451666 0.01698734 -395.46819 0 187200 -395.46819 -395.46819 -0.00012041809 -0.002127029 -0.0010616763 0.0028274509 -395.46819 0 187300 -395.46819 -395.46819 0.00014789699 -5.7021468e-05 0.00016526825 0.00033544419 -395.46819 0 187400 -395.46819 -395.46819 -0.0010198402 -0.0010097089 -0.0014237623 -0.00062604936 -395.46819 0 187500 -395.46819 -395.46819 -1.1074647e-05 -6.239137e-06 -1.6088607e-05 -1.0896197e-05 -395.46819 0 187600 -395.46819 -395.46819 2.9056295e-08 4.8863419e-08 2.5122907e-09 3.5793176e-08 -395.46819 0 187685 -395.46819 -395.46819 5.4538727e-10 -2.839225e-10 7.8183408e-10 1.1382502e-09 -395.46819 0 Loop time of 1.1664 on 1 procs for 1294 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.468115279 -395.468188887 -395.468188887 Force two-norm initial, final = 0.192418 2.2462e-12 Force max component initial, final = 0.169416 1.3649e-12 Final line search alpha, max atom move = 1 1.3649e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 88.25 Neigh | 0.0033011 | 0.0033011 | 0.0033011 | 0.0 | 0.28 Comm | 0.031797 | 0.031797 | 0.031797 | 0.0 | 2.73 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.03 Modify | 0.0011699 | 0.0011699 | 0.0011699 | 0.0 | 0.10 Other | | 0.1004 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 187685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187685 -395.44274 -395.44274 162.46911 81.028828 192.7038 213.67471 -395.44274 0 187700 -395.44309 -395.44309 -6.609374 -8.2724594 -2.8119768 -8.7436858 -395.44309 0 187800 -395.44317 -395.44317 -2.9523231 -4.2166182 -0.41998034 -4.2203709 -395.44317 0 187900 -395.44318 -395.44318 -0.38897905 -0.78043463 -0.64700067 0.26049815 -395.44318 0 188000 -395.44318 -395.44318 0.10071148 -0.28848564 0.67949597 -0.088875893 -395.44318 0 188100 -395.44319 -395.44319 -0.033388978 -0.028686442 -0.030814582 -0.040665911 -395.44319 0 188185 -395.44319 -395.44319 0.0091687542 0.0059855134 0.008633519 0.01288723 -395.44319 0 Loop time of 0.485991 on 1 procs for 500 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 = -395.442739782 -395.443185009 -395.443185009 Force two-norm initial, final = 0.363306 2.21441e-05 Force max component initial, final = 0.256221 1.54543e-05 Final line search alpha, max atom move = 1 1.54543e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40081 | 0.40081 | 0.40081 | 0.0 | 82.47 Neigh | 0.03076 | 0.03076 | 0.03076 | 0.0 | 6.33 Comm | 0.014555 | 0.014555 | 0.014555 | 0.0 | 2.99 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.10 Other | | 0.03928 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 188185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188185 -395.4295 -395.4295 122.12175 39.25943 145.83 181.27583 -395.4295 0 188200 -395.42987 -395.42987 -1.4123511 -2.1550989 2.6189035 -4.700858 -395.42987 0 188300 -395.42993 -395.42993 -0.096018265 -0.11145304 -0.2368871 0.060285349 -395.42993 0 188400 -395.42994 -395.42994 -0.76803931 -1.3613822 -0.18132951 -0.76140625 -395.42994 0 188500 -395.42994 -395.42994 0.14513365 0.20233981 0.27388196 -0.040820834 -395.42994 0 188600 -395.42994 -395.42994 -0.048165452 -0.032548714 -0.074171078 -0.037776565 -395.42994 0 188700 -395.42994 -395.42994 0.0078999948 0.011759293 6.9714438e-05 0.011870977 -395.42994 0 188762 -395.42994 -395.42994 0.029019877 0.024377444 0.021245368 0.04143682 -395.42994 0 Loop time of 0.513638 on 1 procs for 577 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.429499206 -395.429936412 -395.429936412 Force two-norm initial, final = 0.29039 6.85983e-05 Force max component initial, final = 0.217412 4.96984e-05 Final line search alpha, max atom move = 1 4.96984e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43851 | 0.43851 | 0.43851 | 0.0 | 85.37 Neigh | 0.018574 | 0.018574 | 0.018574 | 0.0 | 3.62 Comm | 0.01462 | 0.01462 | 0.01462 | 0.0 | 2.85 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.04131 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 188762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188762 -395.39521 -395.39521 192.17912 124.68654 180.65726 271.19357 -395.39521 0 188800 -395.39592 -395.39592 -14.306046 -5.3565942 -3.6694159 -33.892126 -395.39592 0 188900 -395.39597 -395.39597 1.4685626 2.4357373 0.9131237 1.0568267 -395.39597 0 189000 -395.39597 -395.39597 0.054928416 -0.0041751954 0.20967122 -0.04071078 -395.39597 0 189100 -395.39597 -395.39597 0.17864223 0.15622694 0.0047278803 0.37497186 -395.39597 0 189143 -395.39597 -395.39597 -0.010087078 -0.013907351 -0.022302167 0.005948285 -395.39597 0 Loop time of 0.33662 on 1 procs for 381 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.395213463 -395.395969861 -395.395969861 Force two-norm initial, final = 0.426653 3.98145e-05 Force max component initial, final = 0.325299 2.67556e-05 Final line search alpha, max atom move = 1 2.67556e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27472 | 0.27472 | 0.27472 | 0.0 | 81.61 Neigh | 0.026215 | 0.026215 | 0.026215 | 0.0 | 7.79 Comm | 0.010006 | 0.010006 | 0.010006 | 0.0 | 2.97 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.02 Modify | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.09 Other | | 0.0253 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 189143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189143 -395.34335 -395.34335 221.47239 143.1488 188.4563 332.81207 -395.34335 0 189200 -395.3444 -395.3444 -1.9424525 -0.64889998 -3.3128899 -1.8655676 -395.3444 0 189300 -395.34445 -395.34445 -0.052680438 -0.32558811 0.088564386 0.078982407 -395.34445 0 189400 -395.34445 -395.34445 -0.34865549 -0.41543197 -0.01905454 -0.61147997 -395.34445 0 189500 -395.34445 -395.34445 -0.091023861 -0.43857634 -0.54458597 0.71009073 -395.34445 0 189600 -395.34445 -395.34445 0.0076186634 0.014381297 0.19710238 -0.18862769 -395.34445 0 189700 -395.34445 -395.34445 0.081277056 0.092528636 0.033205171 0.11809736 -395.34445 0 189800 -395.34445 -395.34445 0.055110585 0.037685362 0.065079889 0.062566503 -395.34445 0 189900 -395.34445 -395.34445 0.12039332 0.080730463 0.21044604 0.070003463 -395.34445 0 190000 -395.34445 -395.34445 0.042587243 0.060958551 0.027413529 0.039389648 -395.34445 0 190100 -395.34445 -395.34445 -1.6269599e-05 -9.5781401e-05 0.00041592333 -0.00036895073 -395.34445 0 190200 -395.34445 -395.34445 2.6134609e-05 2.6169156e-05 2.5815241e-05 2.641943e-05 -395.34445 0 190247 -395.34445 -395.34445 1.7855435e-07 1.8133703e-07 1.0555085e-07 2.4877518e-07 -395.34445 0 Loop time of 0.920012 on 1 procs for 1104 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 = -395.343350181 -395.344446219 -395.344446219 Force two-norm initial, final = 0.499151 1.81353e-09 Force max component initial, final = 0.399298 3.49004e-10 Final line search alpha, max atom move = 0.5 1.74502e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80358 | 0.80358 | 0.80358 | 0.0 | 87.34 Neigh | 0.016448 | 0.016448 | 0.016448 | 0.0 | 1.79 Comm | 0.024872 | 0.024872 | 0.024872 | 0.0 | 2.70 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.10 Other | | 0.07398 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 190247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190247 -395.28265 -395.28265 255.24126 170.23818 178.58648 416.89912 -395.28265 0 190300 -395.28453 -395.28453 -2.3788719 -1.3757067 -3.1628423 -2.5980668 -395.28453 0 190400 -395.28458 -395.28458 0.15151584 0.47699907 -0.14662228 0.12417073 -395.28458 0 190500 -395.28458 -395.28458 -0.33436119 -0.31218099 -0.25566426 -0.43523831 -395.28458 0 190600 -395.28458 -395.28458 0.13357683 0.14518098 0.01140252 0.24414701 -395.28458 0 190700 -395.28458 -395.28458 -0.018951988 -0.031747453 0.023964399 -0.049072911 -395.28458 0 190800 -395.28458 -395.28458 -0.0089562637 -0.0047436991 -0.01266393 -0.0094611619 -395.28458 0 190900 -395.28458 -395.28458 -0.016568588 -0.010794266 -0.017036243 -0.021875254 -395.28458 0 191000 -395.28458 -395.28458 -0.0013793272 -0.018571592 0.0039752497 0.010458361 -395.28458 0 191099 -395.28458 -395.28458 5.7217325e-05 5.9346155e-05 4.9678151e-05 6.2627668e-05 -395.28458 0 Loop time of 0.756272 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 = -395.282651913 -395.284578033 -395.284578033 Force two-norm initial, final = 0.593999 1.36973e-07 Force max component initial, final = 0.500313 7.51606e-08 Final line search alpha, max atom move = 1 7.51606e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64899 | 0.64899 | 0.64899 | 0.0 | 85.81 Neigh | 0.023847 | 0.023847 | 0.023847 | 0.0 | 3.15 Comm | 0.021215 | 0.021215 | 0.021215 | 0.0 | 2.81 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.06132 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 58 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 : 191099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191099 -395.22494 -395.22494 232.83597 145.13752 161.9668 391.4036 -395.22494 0 191100 -395.225 -395.225 -60.280411 -114.73791 -107.15739 41.054063 -395.225 0 191200 -395.22663 -395.22663 0.67749599 2.4974375 10.014529 -10.479478 -395.22663 0 191300 -395.22664 -395.22664 0.187223 -1.1001909 -0.29504291 1.9569028 -395.22664 0 191400 -395.22664 -395.22664 -0.18198815 -0.31146735 -0.063674727 -0.17082237 -395.22664 0 191500 -395.22664 -395.22664 -0.014927487 0.033746409 -0.044064783 -0.034464087 -395.22664 0 191600 -395.22664 -395.22664 0.0056496948 0.0098439034 0.0070642508 4.0930259e-05 -395.22664 0 191700 -395.22664 -395.22664 0.004078019 0.0068040793 0.0056302457 -0.00020026791 -395.22664 0 191800 -395.22664 -395.22664 0.00026290354 -0.00017909981 1.3717122e-05 0.00095409332 -395.22664 0 191900 -395.22664 -395.22664 -4.5165294e-06 -4.5412777e-06 -4.3415589e-06 -4.6667516e-06 -395.22664 0 192000 -395.22664 -395.22664 -3.8386372e-09 -4.1771848e-10 -7.1125531e-09 -3.98564e-09 -395.22664 0 192016 -395.22664 -395.22664 -3.0844574e-09 3.355608e-09 -8.2394135e-09 -4.3695666e-09 -395.22664 0 Loop time of 0.824268 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.224938713 -395.226642434 -395.226642434 Force two-norm initial, final = 0.549427 1.25501e-11 Force max component initial, final = 0.469869 9.89461e-12 Final line search alpha, max atom move = 1 9.89461e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70747 | 0.70747 | 0.70747 | 0.0 | 85.83 Neigh | 0.026505 | 0.026505 | 0.026505 | 0.0 | 3.22 Comm | 0.022972 | 0.022972 | 0.022972 | 0.0 | 2.79 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.09 Other | | 0.06636 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 65 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 : 192016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192016 -395.173 -395.173 166.99129 70.1348 146.95949 283.8796 -395.173 0 192100 -395.17382 -395.17382 -0.16618996 -1.0561954 -0.33537918 0.89300468 -395.17382 0 192200 -395.17383 -395.17383 0.20044963 -0.40738605 0.04875805 0.95997689 -395.17383 0 192300 -395.17383 -395.17383 0.043091403 -0.10962723 -0.065095849 0.30399728 -395.17383 0 192400 -395.17383 -395.17383 -0.11152474 -0.040663773 -0.11102188 -0.18288855 -395.17383 0 192500 -395.17383 -395.17383 0.010171924 0.042097472 -0.015714617 0.0041329175 -395.17383 0 192600 -395.17383 -395.17383 0.087023774 0.090628101 0.07963022 0.090813002 -395.17383 0 192700 -395.17383 -395.17383 0.04224572 0.042245851 0.038264965 0.046226345 -395.17383 0 192800 -395.17383 -395.17383 0.010882587 5.1505523e-05 0.011744415 0.020851839 -395.17383 0 192900 -395.17383 -395.17383 -0.0015694787 0.0016796262 2.0754919e-07 -0.0063882699 -395.17383 0 193000 -395.17383 -395.17383 -2.7757199e-05 -6.8641797e-05 -5.3773733e-05 3.9143932e-05 -395.17383 0 193100 -395.17383 -395.17383 2.605106e-06 -1.3584293e-05 -9.8946346e-06 3.1294245e-05 -395.17383 0 193200 -395.17383 -395.17383 9.2620626e-10 3.2698791e-10 2.6485983e-09 -1.9696744e-10 -395.17383 0 193250 -395.17383 -395.17383 3.4812653e-09 1.5000579e-08 -4.0120589e-09 -5.4472458e-10 -395.17383 0 Loop time of 1.09962 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.173000752 -395.173829629 -395.173829629 Force two-norm initial, final = 0.400205 1.88669e-11 Force max component initial, final = 0.340894 1.80174e-11 Final line search alpha, max atom move = 1 1.80174e-11 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95318 | 0.95318 | 0.95318 | 0.0 | 86.68 Neigh | 0.028189 | 0.028189 | 0.028189 | 0.0 | 2.56 Comm | 0.029753 | 0.029753 | 0.029753 | 0.0 | 2.71 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.10 Other | | 0.0872 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 193250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193250 -395.12905 -395.12905 121.91098 30.285329 116.52339 218.92421 -395.12905 0 193300 -395.12947 -395.12947 2.2934153 4.0645023 1.7761275 1.0396161 -395.12947 0 193400 -395.1295 -395.1295 0.36820819 0.093556702 0.098686626 0.91238123 -395.1295 0 193500 -395.1295 -395.1295 -0.066469296 0.064657229 -0.22709663 -0.03696849 -395.1295 0 193600 -395.1295 -395.1295 -0.068144651 -0.03945668 -0.089218014 -0.075759259 -395.1295 0 193700 -395.1295 -395.1295 -0.024121981 -0.11176278 0.069158864 -0.029762028 -395.1295 0 193800 -395.1295 -395.1295 -7.0814254e-05 -0.00093415115 0.00029150456 0.00043020384 -395.1295 0 193900 -395.1295 -395.1295 -2.2656364e-05 -9.4767825e-05 -2.0867904e-06 2.8885524e-05 -395.1295 0 194000 -395.1295 -395.1295 -2.7089817e-08 -2.6469443e-07 1.6057919e-08 1.6736706e-07 -395.1295 0 194100 -395.1295 -395.1295 -7.5461173e-10 2.8085746e-10 -3.0459806e-09 5.0128797e-10 -395.1295 0 194161 -395.1295 -395.1295 3.7746275e-10 1.7003736e-09 1.7802223e-09 -2.3482077e-09 -395.1295 0 Loop time of 0.808275 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 = -395.129050594 -395.129503445 -395.129503445 Force two-norm initial, final = 0.304475 4.31303e-12 Force max component initial, final = 0.262953 2.82046e-12 Final line search alpha, max atom move = 1 2.82046e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69941 | 0.69941 | 0.69941 | 0.0 | 86.53 Neigh | 0.02241 | 0.02241 | 0.02241 | 0.0 | 2.77 Comm | 0.022293 | 0.022293 | 0.022293 | 0.0 | 2.76 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.10 Other | | 0.06323 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 56 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 : 194161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194161 -395.09766 -395.09766 74.005919 4.184711 57.282012 160.55103 -395.09766 0 194200 -395.09784 -395.09784 -5.3667768 -3.2811052 -6.3391682 -6.4800569 -395.09784 0 194300 -395.09786 -395.09786 0.21888701 -0.05991892 -0.0085256542 0.7251056 -395.09786 0 194400 -395.09786 -395.09786 0.12825753 0.11125325 0.068257811 0.20526153 -395.09786 0 194500 -395.09786 -395.09786 -0.002381453 -0.018148525 0.012668799 -0.0016646328 -395.09786 0 194600 -395.09786 -395.09786 0.041923209 0.05576174 0.039502963 0.030504923 -395.09786 0 194700 -395.09786 -395.09786 0.0060254134 0.027768127 -0.024232346 0.014540459 -395.09786 0 194800 -395.09786 -395.09786 0.0096170634 0.016818366 0.0035006861 0.0085321384 -395.09786 0 194900 -395.09786 -395.09786 -0.0049156587 -0.0040087892 -0.0078356178 -0.0029025691 -395.09786 0 195000 -395.09786 -395.09786 0.00077722403 0.0029504328 0.00059783665 -0.0012165973 -395.09786 0 195100 -395.09786 -395.09786 2.1412085e-06 1.2587393e-05 -1.367801e-05 7.5142427e-06 -395.09786 0 195102 -395.09786 -395.09786 -6.2291983e-05 -0.00012188873 2.9362643e-05 -9.4349865e-05 -395.09786 0 Loop time of 0.881127 on 1 procs for 941 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 = -395.097661897 -395.097863567 -395.097863567 Force two-norm initial, final = 0.20695 1.92472e-07 Force max component initial, final = 0.192874 1.46449e-07 Final line search alpha, max atom move = 1 1.46449e-07 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76035 | 0.76035 | 0.76035 | 0.0 | 86.29 Neigh | 0.019769 | 0.019769 | 0.019769 | 0.0 | 2.24 Comm | 0.023277 | 0.023277 | 0.023277 | 0.0 | 2.64 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.09 Other | | 0.07672 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 50 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 : 195102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195102 -395.08164 -395.08164 20.445103 -18.029338 -17.414873 96.77952 -395.08164 0 195200 -395.0817 -395.0817 -6.2913525 -8.1124156 -5.9581129 -4.803529 -395.0817 0 195300 -395.0817 -395.0817 -0.05174185 -0.068800403 -0.016002115 -0.070423032 -395.0817 0 195400 -395.0817 -395.0817 -0.091691505 0.10345907 -0.22497101 -0.15356258 -395.0817 0 195500 -395.0817 -395.0817 -0.095368424 -0.12897691 -0.052603761 -0.1045246 -395.0817 0 195600 -395.0817 -395.0817 4.3232275e-05 -3.7178525e-05 8.4200143e-05 8.2675206e-05 -395.0817 0 195700 -395.0817 -395.0817 -1.5768962e-05 -2.998879e-05 -4.2763371e-05 2.5445274e-05 -395.0817 0 195800 -395.0817 -395.0817 -1.0825047e-07 -6.1903081e-07 1.997622e-08 2.7430318e-07 -395.0817 0 195900 -395.0817 -395.0817 -4.6138511e-09 -2.4192324e-09 -1.3213556e-09 -1.0100965e-08 -395.0817 0 195964 -395.0817 -395.0817 6.2978934e-09 1.0598316e-08 4.7966483e-09 3.4987157e-09 -395.0817 0 Loop time of 0.793882 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 = -395.08163989 -395.081696431 -395.081696431 Force two-norm initial, final = 0.120816 1.47603e-11 Force max component initial, final = 0.116277 1.27343e-11 Final line search alpha, max atom move = 1 1.27343e-11 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69362 | 0.69362 | 0.69362 | 0.0 | 87.37 Neigh | 0.013168 | 0.013168 | 0.013168 | 0.0 | 1.66 Comm | 0.021447 | 0.021447 | 0.021447 | 0.0 | 2.70 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.10 Other | | 0.06472 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 195964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195964 -395.08125 -395.08125 -34.555696 -44.17884 -84.601323 25.113076 -395.08125 0 196000 -395.08132 -395.08132 0.15039167 -0.36748001 -0.48123749 1.2998925 -395.08132 0 196100 -395.08132 -395.08132 -0.073596307 -0.24962721 -0.26733263 0.29617093 -395.08132 0 196200 -395.08132 -395.08132 -0.21710157 -0.108065 -0.21126219 -0.33197753 -395.08132 0 196300 -395.08132 -395.08132 0.019866917 0.011657109 0.049550744 -0.0016071033 -395.08132 0 196400 -395.08132 -395.08132 0.0031043166 0.0043392097 0.0028121509 0.0021615892 -395.08132 0 196500 -395.08132 -395.08132 0.0003975042 0.0007827587 -1.1888262e-05 0.00042164217 -395.08132 0 196600 -395.08132 -395.08132 4.1552401e-06 3.8894408e-06 3.4584654e-06 5.117814e-06 -395.08132 0 196700 -395.08132 -395.08132 -1.2259721e-08 -1.430697e-08 -1.9821078e-09 -2.0490084e-08 -395.08132 0 196780 -395.08132 -395.08132 3.0967871e-10 1.0513229e-09 -6.6425495e-10 5.4196812e-10 -395.08132 0 Loop time of 0.753185 on 1 procs for 816 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.081252234 -395.081320267 -395.081320267 Force two-norm initial, final = 0.121642 2.93224e-12 Force max component initial, final = 0.101649 1.26315e-12 Final line search alpha, max atom move = 1 1.26315e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66265 | 0.66265 | 0.66265 | 0.0 | 87.98 Neigh | 0.0075021 | 0.0075021 | 0.0075021 | 0.0 | 1.00 Comm | 0.020021 | 0.020021 | 0.020021 | 0.0 | 2.66 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.10 Other | | 0.06211 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 196780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196780 -395.09455 -395.09455 -86.902328 -78.604036 -125.05501 -57.047938 -395.09455 0 196800 -395.09479 -395.09479 7.5307217 1.532923 3.4776574 17.581585 -395.09479 0 196900 -395.09481 -395.09481 -1.0734562 -1.0919222 -0.79639263 -1.3320539 -395.09481 0 197000 -395.09481 -395.09481 0.16935443 0.14196331 0.12972474 0.23637523 -395.09481 0 197100 -395.09481 -395.09481 0.075262495 0.11578677 0.042883452 0.067117268 -395.09481 0 197200 -395.09481 -395.09481 -0.038721873 -0.082015027 -0.0057264706 -0.02842412 -395.09481 0 197300 -395.09481 -395.09481 -0.071469014 -0.036200602 -0.064950921 -0.11325552 -395.09481 0 197400 -395.09481 -395.09481 -0.0035751992 -0.011037785 0.005329648 -0.0050174604 -395.09481 0 197500 -395.09481 -395.09481 -0.00054222045 0.00074339595 -0.00060620872 -0.0017638486 -395.09481 0 197600 -395.09481 -395.09481 1.4189869e-05 9.4826167e-06 8.8986165e-06 2.4188375e-05 -395.09481 0 197700 -395.09481 -395.09481 -5.6689247e-09 1.1394649e-08 -1.8148198e-08 -1.0253225e-08 -395.09481 0 197789 -395.09481 -395.09481 -1.6763657e-10 -2.9749773e-09 -6.4026994e-13 2.4727079e-09 -395.09481 0 Loop time of 1.19798 on 1 procs for 1009 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094552913 -395.094809088 -395.094809088 Force two-norm initial, final = 0.196556 4.87824e-12 Force max component initial, final = 0.150245 3.57397e-12 Final line search alpha, max atom move = 1 3.57397e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 89.64 Neigh | 0.0071042 | 0.0071042 | 0.0071042 | 0.0 | 0.59 Comm | 0.037025 | 0.037025 | 0.037025 | 0.0 | 3.09 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.08 Other | | 0.07883 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 197789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197789 -395.11858 -395.11858 -149.07346 -133.69789 -149.24144 -164.28106 -395.11858 0 197800 -395.11922 -395.11922 31.798316 -23.449816 75.845182 42.999582 -395.11922 0 197900 -395.11935 -395.11935 3.4882413 1.0878876 -0.63474646 10.011583 -395.11935 0 198000 -395.11936 -395.11936 0.68500447 0.27592569 0.92820053 0.85088719 -395.11936 0 198100 -395.11936 -395.11936 0.31112071 0.52390072 0.12954452 0.27991689 -395.11936 0 198200 -395.11936 -395.11936 0.19827371 -0.29525637 0.18707918 0.7029983 -395.11936 0 198300 -395.11936 -395.11936 -0.09788529 -0.12353582 -0.11788382 -0.052236228 -395.11936 0 198400 -395.11936 -395.11936 -0.011744154 0.0017231338 -0.01127069 -0.025684906 -395.11936 0 198500 -395.11936 -395.11936 -0.10510569 -0.19460271 -0.035704772 -0.085009597 -395.11936 0 198600 -395.11936 -395.11936 0.0016612891 -0.0016052461 0.0052471957 0.0013419178 -395.11936 0 198700 -395.11936 -395.11936 2.4633616e-08 -6.5349002e-07 -1.4906115e-07 8.7645202e-07 -395.11936 0 198800 -395.11936 -395.11936 4.4553629e-08 2.3151502e-08 -8.9287807e-08 1.9979719e-07 -395.11936 0 198900 -395.11936 -395.11936 -1.1726256e-09 -2.5268147e-09 7.2293081e-10 -1.7139929e-09 -395.11936 0 198916 -395.11936 -395.11936 1.8146917e-09 2.1216177e-09 1.3156563e-09 2.006801e-09 -395.11936 0 Loop time of 1.1897 on 1 procs for 1127 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.118584749 -395.119356217 -395.119356217 Force two-norm initial, final = 0.320971 4.08454e-12 Force max component initial, final = 0.197345 2.54827e-12 Final line search alpha, max atom move = 1 2.54827e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0133 | 1.0133 | 1.0133 | 0.0 | 85.17 Neigh | 0.066675 | 0.066675 | 0.066675 | 0.0 | 5.60 Comm | 0.027542 | 0.027542 | 0.027542 | 0.0 | 2.32 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.09 Other | | 0.08095 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 198916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198916 -395.15132 -395.15132 -228.33694 -208.02824 -176.41512 -300.56746 -395.15132 0 199000 -395.15309 -395.15309 -13.244732 -29.893755 6.3302302 -16.170671 -395.15309 0 199100 -395.15313 -395.15313 0.11734052 0.026412639 0.83210239 -0.50649346 -395.15313 0 199200 -395.15313 -395.15313 0.08825478 0.19898665 -0.0057418048 0.071519495 -395.15313 0 199300 -395.15313 -395.15313 -0.067822347 0.28489448 -0.39902657 -0.089334949 -395.15313 0 199400 -395.15313 -395.15313 -0.083559902 -0.11135033 -0.074527904 -0.064801472 -395.15313 0 199474 -395.15313 -395.15313 0.0014601136 0.0022930084 -0.00038572927 0.0024730617 -395.15313 0 Loop time of 0.538282 on 1 procs for 558 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 = -395.151317934 -395.153126977 -395.153126977 Force two-norm initial, final = 0.501368 4.31133e-06 Force max component initial, final = 0.360971 2.9697e-06 Final line search alpha, max atom move = 1 2.9697e-06 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45033 | 0.45033 | 0.45033 | 0.0 | 83.66 Neigh | 0.029472 | 0.029472 | 0.029472 | 0.0 | 5.48 Comm | 0.015425 | 0.015425 | 0.015425 | 0.0 | 2.87 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.09 Other | | 0.04248 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 199474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199474 -395.18883 -395.18883 -218.65864 -173.75707 -198.8844 -283.33445 -395.18883 0 199500 -395.19002 -395.19002 16.74195 -21.305204 24.34299 47.188065 -395.19002 0 199600 -395.19014 -395.19014 2.1755301 1.85723 2.3844854 2.2848748 -395.19014 0 199700 -395.19014 -395.19014 -0.14531544 -0.34311518 0.051133508 -0.14396465 -395.19014 0 199800 -395.19014 -395.19014 0.098025478 0.092188678 0.10193596 0.099951792 -395.19014 0 199900 -395.19014 -395.19014 -0.018754535 -0.011334479 -0.032272181 -0.012656947 -395.19014 0 200000 -395.19014 -395.19014 -0.0091530927 -0.019888654 -0.0071336605 -0.00043696306 -395.19014 0 200100 -395.19014 -395.19014 -0.011409368 -0.013550339 -0.014581453 -0.0060963137 -395.19014 0 200200 -395.19014 -395.19014 -0.0044533897 0.013376927 -0.013325026 -0.013412071 -395.19014 0 200254 -395.19014 -395.19014 -0.00043359226 -0.00048855327 -0.0003367349 -0.00047548861 -395.19014 0 Loop time of 0.724847 on 1 procs for 780 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.188834319 -395.1901428 -395.1901428 Force two-norm initial, final = 0.476824 2.73806e-06 Force max component initial, final = 0.340151 5.86384e-07 Final line search alpha, max atom move = 1 5.86384e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62701 | 0.62701 | 0.62701 | 0.0 | 86.50 Neigh | 0.019821 | 0.019821 | 0.019821 | 0.0 | 2.73 Comm | 0.019471 | 0.019471 | 0.019471 | 0.0 | 2.69 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.10 Other | | 0.05768 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 45 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 : 200254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200254 -395.21865 -395.21865 -174.86378 -109.83652 -201.99934 -212.75547 -395.21865 0 200300 -395.21929 -395.21929 -1.0328073 1.8912839 -0.3187585 -4.6709474 -395.21929 0 200400 -395.21933 -395.21933 0.18516631 -0.3838357 0.87607846 0.063256161 -395.21933 0 200500 -395.21933 -395.21933 0.06182794 -0.42984887 0.35852638 0.25680631 -395.21933 0 200600 -395.21933 -395.21933 0.061171636 -0.066154364 0.050171271 0.199498 -395.21933 0 200700 -395.21933 -395.21933 -0.053783047 0.069340511 -0.14148666 -0.089202987 -395.21933 0 200800 -395.21933 -395.21933 -0.031624327 0.11517759 0.0020530984 -0.21210367 -395.21933 0 200900 -395.21933 -395.21933 0.0080480355 0.010745697 0.011552501 0.001845909 -395.21933 0 201000 -395.21933 -395.21933 0.0027961444 0.0023452816 0.0034587197 0.0025844319 -395.21933 0 201100 -395.21933 -395.21933 5.4978872e-06 3.0652089e-05 -2.6572244e-05 1.2413817e-05 -395.21933 0 201200 -395.21933 -395.21933 7.2267132e-07 6.3366697e-07 7.6670458e-07 7.676424e-07 -395.21933 0 201300 -395.21933 -395.21933 -3.2647319e-08 -7.7771635e-08 9.3488749e-08 -1.1365907e-07 -395.21933 0 201400 -395.21933 -395.21933 2.1462881e-09 7.4234225e-10 5.6040222e-09 9.2499757e-11 -395.21933 0 201437 -395.21933 -395.21933 -3.1112014e-09 -3.9029831e-09 -3.5332014e-09 -1.8974197e-09 -395.21933 0 Loop time of 1.26403 on 1 procs for 1183 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.218648785 -395.219327503 -395.219327503 Force two-norm initial, final = 0.383701 7.65101e-12 Force max component initial, final = 0.255341 4.68306e-12 Final line search alpha, max atom move = 1 4.68306e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 88.36 Neigh | 0.013731 | 0.013731 | 0.013731 | 0.0 | 1.09 Comm | 0.029958 | 0.029958 | 0.029958 | 0.0 | 2.37 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.09 Other | | 0.1021 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 201437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201437 -395.23444 -395.23444 -126.09473 -34.543054 -176.50108 -167.24006 -395.23444 0 201500 -395.23487 -395.23487 1.6436662 0.048339264 0.6743855 4.2082738 -395.23487 0 201600 -395.23488 -395.23488 1.2281739 0.73190884 1.2182669 1.734346 -395.23488 0 201700 -395.23488 -395.23488 0.14270717 0.29616831 -0.19006012 0.32201332 -395.23488 0 201800 -395.23488 -395.23488 0.072899537 0.10672522 0.036403552 0.075569835 -395.23488 0 201900 -395.23488 -395.23488 -0.06813643 -0.04632371 -0.038480295 -0.11960529 -395.23488 0 202000 -395.23488 -395.23488 0.020775333 0.029711088 0.031162844 0.0014520668 -395.23488 0 202100 -395.23488 -395.23488 -0.00027938591 -0.00036755033 -0.00041224447 -5.8362941e-05 -395.23488 0 202200 -395.23488 -395.23488 1.0993247e-05 6.3287377e-06 1.5731977e-05 1.0919027e-05 -395.23488 0 202300 -395.23488 -395.23488 -1.1511096e-09 8.2245894e-10 3.9579714e-09 -8.2337591e-09 -395.23488 0 202318 -395.23488 -395.23488 -2.7680837e-09 -4.4278643e-09 -3.3052726e-09 -5.7111424e-10 -395.23488 0 Loop time of 0.81163 on 1 procs for 881 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 = -395.234441567 -395.234875751 -395.234875751 Force two-norm initial, final = 0.300586 6.83981e-12 Force max component initial, final = 0.211779 5.31151e-12 Final line search alpha, max atom move = 1 5.31151e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70659 | 0.70659 | 0.70659 | 0.0 | 87.06 Neigh | 0.016623 | 0.016623 | 0.016623 | 0.0 | 2.05 Comm | 0.021955 | 0.021955 | 0.021955 | 0.0 | 2.71 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00079989 | 0.00079989 | 0.00079989 | 0.0 | 0.10 Other | | 0.06549 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 202318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202318 -395.23549 -395.23549 -40.335112 96.616906 -133.31732 -84.304921 -395.23549 0 202400 -395.23564 -395.23564 2.2259439 2.3979857 1.696089 2.583757 -395.23564 0 202500 -395.23564 -395.23564 0.060079263 0.43724973 -0.093415459 -0.16359648 -395.23564 0 202600 -395.23564 -395.23564 0.059572691 -0.026134534 0.30922017 -0.10436756 -395.23564 0 202700 -395.23564 -395.23564 0.30908621 0.48474412 0.060920018 0.3815945 -395.23564 0 202800 -395.23564 -395.23564 7.2086262e-05 0.00059891874 0.0054909787 -0.0058736386 -395.23564 0 202900 -395.23564 -395.23564 0.00051664931 0.00069804647 0.00095278627 -0.00010088483 -395.23564 0 203000 -395.23564 -395.23564 -1.1537412e-05 -9.9075733e-06 -1.5819614e-05 -8.8850487e-06 -395.23564 0 203100 -395.23564 -395.23564 -1.3937027e-08 -3.7326619e-08 -2.8996754e-08 2.4512291e-08 -395.23564 0 203188 -395.23564 -395.23564 -7.3614756e-10 1.8672127e-10 -3.3576374e-10 -2.0594002e-09 -395.23564 0 Loop time of 0.821634 on 1 procs for 870 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.235487535 -395.23564202 -395.23564202 Force two-norm initial, final = 0.2242 3.83298e-12 Force max component initial, final = 0.159936 2.47065e-12 Final line search alpha, max atom move = 1 2.47065e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72428 | 0.72428 | 0.72428 | 0.0 | 88.15 Neigh | 0.0059702 | 0.0059702 | 0.0059702 | 0.0 | 0.73 Comm | 0.021906 | 0.021906 | 0.021906 | 0.0 | 2.67 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00086141 | 0.00086141 | 0.00086141 | 0.0 | 0.10 Other | | 0.06844 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 203188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203188 -395.22043 -395.22043 81.929211 264.21714 -90.463942 72.034439 -395.22043 0 203200 -395.22059 -395.22059 -17.476339 13.50636 -47.782295 -18.153081 -395.22059 0 203300 -395.22062 -395.22062 -0.60933474 -0.15617205 -0.55981858 -1.1120136 -395.22062 0 203400 -395.22062 -395.22062 -0.24034433 -0.37358111 -0.1237419 -0.22370999 -395.22062 0 203500 -395.22062 -395.22062 -0.057700947 -0.16387277 0.03727619 -0.046506257 -395.22062 0 203600 -395.22062 -395.22062 -0.012603576 -0.043193191 0.028650519 -0.023268055 -395.22062 0 203700 -395.22062 -395.22062 0.18941417 0.076668873 0.17074465 0.320829 -395.22062 0 203800 -395.22062 -395.22062 -5.2819943e-05 0.017548154 0.022832818 -0.040539432 -395.22062 0 203900 -395.22062 -395.22062 -0.0003874693 5.3066264e-05 0.00053750192 -0.0017529761 -395.22062 0 204000 -395.22062 -395.22062 0.00068828138 0.00076144008 0.00067776991 0.00062563415 -395.22062 0 204100 -395.22062 -395.22062 3.8440093e-07 -1.3349922e-07 2.913063e-06 -1.6263609e-06 -395.22062 0 204200 -395.22062 -395.22062 -2.3676967e-08 -8.1535404e-08 2.1931497e-07 -2.0881047e-07 -395.22062 0 204300 -395.22062 -395.22062 -5.1028017e-10 -7.4577807e-11 4.3208677e-09 -5.7771304e-09 -395.22062 0 204400 -395.22062 -395.22062 2.4874734e-09 -1.3053885e-09 1.1394524e-10 8.6538635e-09 -395.22062 0 204416 -395.22062 -395.22062 2.405526e-09 3.7085475e-09 2.9654585e-09 5.4257206e-10 -395.22062 0 Loop time of 1.12664 on 1 procs for 1228 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 = -395.220434755 -395.220622415 -395.220622415 Force two-norm initial, final = 0.347374 6.04227e-12 Force max component initial, final = 0.316952 4.44774e-12 Final line search alpha, max atom move = 1 4.44774e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99829 | 0.99829 | 0.99829 | 0.0 | 88.61 Neigh | 0.0054786 | 0.0054786 | 0.0054786 | 0.0 | 0.49 Comm | 0.029796 | 0.029796 | 0.029796 | 0.0 | 2.64 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.03 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.10 Other | | 0.09163 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 204416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204416 -395.18798 -395.18798 203.70972 384.65426 -38.887625 265.36251 -395.18798 0 204500 -395.1892 -395.1892 -1.6041483 -2.8597192 0.089560027 -2.0422859 -395.1892 0 204600 -395.18923 -395.18923 -0.013905435 -0.32857574 1.3048216 -1.0179622 -395.18923 0 204700 -395.18923 -395.18923 0.24353132 0.067804782 0.21643821 0.44635097 -395.18923 0 204800 -395.18923 -395.18923 -0.094181629 -0.077681187 -0.090033786 -0.11482992 -395.18923 0 204900 -395.18923 -395.18923 0.031567639 -0.019804213 -0.050479491 0.16498662 -395.18923 0 205000 -395.18923 -395.18923 -0.0090839979 -0.0032841242 -0.018178897 -0.0057889727 -395.18923 0 205100 -395.18923 -395.18923 -0.00017437831 -0.00058146179 0.00010466299 -4.6336122e-05 -395.18923 0 205200 -395.18923 -395.18923 9.0665168e-08 -1.5012078e-07 2.8321833e-07 1.3889796e-07 -395.18923 0 205298 -395.18923 -395.18923 -2.5356356e-09 -1.2383607e-09 -1.7663997e-08 1.1295451e-08 -395.18923 0 Loop time of 0.814524 on 1 procs for 882 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 = -395.187980779 -395.189226221 -395.189226221 Force two-norm initial, final = 0.570709 2.998e-11 Force max component initial, final = 0.461479 2.1204e-11 Final line search alpha, max atom move = 1 2.1204e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7079 | 0.7079 | 0.7079 | 0.0 | 86.91 Neigh | 0.019196 | 0.019196 | 0.019196 | 0.0 | 2.36 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 2.64 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00080729 | 0.00080729 | 0.00080729 | 0.0 | 0.10 Other | | 0.06499 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 205298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205298 -395.14221 -395.14221 283.88036 408.73434 21.24217 421.66458 -395.14221 0 205300 -395.14243 -395.14243 -34.597127 -43.50257 9.0687893 -69.357601 -395.14243 0 205400 -395.14528 -395.14528 17.926488 11.43942 16.728683 25.611362 -395.14528 0 205500 -395.1453 -395.1453 0.20454775 0.22598026 0.34326869 0.044394311 -395.1453 0 205600 -395.1453 -395.1453 0.020822433 0.0099651612 -0.017628744 0.070130882 -395.1453 0 205700 -395.1453 -395.1453 0.029139012 -0.017209483 0.064362059 0.040264459 -395.1453 0 205800 -395.1453 -395.1453 0.0065730976 -0.029642993 0.0059427246 0.043419561 -395.1453 0 205900 -395.1453 -395.1453 0.0071771959 0.0094109384 0.011832479 0.00028817072 -395.1453 0 206000 -395.1453 -395.1453 0.0041782566 0.0045812624 0.0037534819 0.0042000255 -395.1453 0 206100 -395.1453 -395.1453 0.00036161928 -0.0032042494 0.0010952295 0.0031938778 -395.1453 0 206200 -395.1453 -395.1453 7.4864032e-06 2.3661152e-05 -2.5026536e-06 1.3007112e-06 -395.1453 0 206300 -395.1453 -395.1453 7.000263e-07 4.2498708e-07 1.2531029e-06 4.2198891e-07 -395.1453 0 206400 -395.1453 -395.1453 1.1339524e-09 1.7623934e-09 2.2546756e-10 1.4139964e-09 -395.1453 0 206413 -395.1453 -395.1453 -2.758282e-09 -1.3531195e-09 -1.9210967e-09 -5.0006298e-09 -395.1453 0 Loop time of 1.03419 on 1 procs for 1115 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 = -395.142214857 -395.145301856 -395.145301856 Force two-norm initial, final = 0.721839 8.91576e-12 Force max component initial, final = 0.506037 6.00199e-12 Final line search alpha, max atom move = 1 6.00199e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88561 | 0.88561 | 0.88561 | 0.0 | 85.63 Neigh | 0.037997 | 0.037997 | 0.037997 | 0.0 | 3.67 Comm | 0.028374 | 0.028374 | 0.028374 | 0.0 | 2.74 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.09 Other | | 0.08105 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 206413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206413 -395.0903 -395.0903 276.91093 315.69903 56.685879 458.34787 -395.0903 0 206500 -395.09398 -395.09398 0.22649923 1.6452707 -0.0096313653 -0.95614164 -395.09398 0 206600 -395.09401 -395.09401 2.7407897 4.211851 1.2522998 2.7582182 -395.09401 0 206700 -395.09402 -395.09402 -4.8480806 -5.1614113 -5.4375884 -3.9452421 -395.09402 0 206800 -395.09402 -395.09402 0.24377161 0.50078523 0.45383734 -0.22330775 -395.09402 0 206900 -395.09402 -395.09402 0.13598863 0.11692208 0.11967723 0.17136657 -395.09402 0 207000 -395.09402 -395.09402 0.0038149022 -0.00017919425 0.0084671558 0.0031567452 -395.09402 0 207100 -395.09402 -395.09402 -0.0016608646 -0.0011702457 0.0029557866 -0.0067681346 -395.09402 0 207200 -395.09402 -395.09402 0.0012186771 0.00092998208 0.0013462749 0.0013797743 -395.09402 0 207300 -395.09402 -395.09402 0.0018799702 0.0062221852 -0.00068808814 0.0001058136 -395.09402 0 207400 -395.09402 -395.09402 0.000568065 -0.00033600141 0.0016415757 0.00039862072 -395.09402 0 207500 -395.09402 -395.09402 7.2893414e-06 3.1240178e-05 3.7233657e-05 -4.6605811e-05 -395.09402 0 207600 -395.09402 -395.09402 4.155434e-09 5.774571e-09 1.0765716e-09 5.6151593e-09 -395.09402 0 207699 -395.09402 -395.09402 -6.6133527e-10 5.154091e-09 -2.292968e-09 -4.8451288e-09 -395.09402 0 Loop time of 1.21931 on 1 procs for 1286 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.090303919 -395.094015942 -395.094015942 Force two-norm initial, final = 0.693541 1.2653e-11 Force max component initial, final = 0.550316 6.19009e-12 Final line search alpha, max atom move = 1 6.19009e-12 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 86.63 Neigh | 0.030276 | 0.030276 | 0.030276 | 0.0 | 2.48 Comm | 0.033522 | 0.033522 | 0.033522 | 0.0 | 2.75 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.10 Other | | 0.09781 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 207699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207699 -395.03396 -395.03396 178.78212 96.575823 56.199276 383.57126 -395.03396 0 207700 -395.03404 -395.03404 -113.55685 -159.21103 -182.32005 0.86053613 -395.03404 0 207800 -395.03687 -395.03687 16.547167 18.776673 9.2088028 21.656026 -395.03687 0 207900 -395.03689 -395.03689 0.61702918 1.6022289 1.2544961 -1.0056374 -395.03689 0 208000 -395.03689 -395.03689 -0.083516822 0.40528657 0.47378539 -1.1296224 -395.03689 0 208044 -395.03689 -395.03689 -0.079916779 -0.047989867 -0.043221698 -0.14853877 -395.03689 0 Loop time of 0.359551 on 1 procs for 345 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 = -395.033964244 -395.036888241 -395.036888241 Force two-norm initial, final = 0.504345 0.000245165 Force max component initial, final = 0.460748 0.000178416 Final line search alpha, max atom move = 1 0.000178416 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28521 | 0.28521 | 0.28521 | 0.0 | 79.33 Neigh | 0.036247 | 0.036247 | 0.036247 | 0.0 | 10.08 Comm | 0.010937 | 0.010937 | 0.010937 | 0.0 | 3.04 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.04 Modify | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.09 Other | | 0.0267 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 208044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208044 -394.97311 -394.97311 96.621128 -131.36929 69.01977 352.2129 -394.97311 0 208100 -394.97608 -394.97608 -4.2056895 -16.541869 7.5228254 -3.5980254 -394.97608 0 208200 -394.97619 -394.97619 1.3586697 2.7660129 0.80576331 0.5042329 -394.97619 0 208300 -394.97619 -394.97619 -0.43167303 0.56248419 -0.68284981 -1.1746535 -394.97619 0 208400 -394.97619 -394.97619 -0.090084268 0.04290339 -0.2142831 -0.098873095 -394.97619 0 208500 -394.97619 -394.97619 -0.0170334 -0.010778343 -0.020177722 -0.020144135 -394.97619 0 208600 -394.97619 -394.97619 -0.010468027 -0.017712357 0.001645575 -0.015337298 -394.97619 0 208700 -394.97619 -394.97619 -0.0020927373 -0.0037700493 -3.7516019e-05 -0.0024706467 -394.97619 0 208800 -394.97619 -394.97619 -3.5692855e-07 2.0047639e-05 0.00010058028 -0.00012169871 -394.97619 0 208900 -394.97619 -394.97619 5.3197693e-06 4.1073606e-06 1.9399005e-06 9.912047e-06 -394.97619 0 209000 -394.97619 -394.97619 3.5237802e-09 2.9226097e-08 -1.0432636e-08 -8.2221201e-09 -394.97619 0 209100 -394.97619 -394.97619 -2.5387644e-09 -1.201307e-08 -5.8840266e-09 1.0280803e-08 -394.97619 0 209111 -394.97619 -394.97619 1.4712824e-08 9.2736843e-09 1.8948397e-08 1.5916391e-08 -394.97619 0 Loop time of 1.01825 on 1 procs for 1067 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 = -394.973113099 -394.976187833 -394.976187833 Force two-norm initial, final = 0.484366 3.18427e-11 Force max component initial, final = 0.423224 2.27712e-11 Final line search alpha, max atom move = 1 2.27712e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87678 | 0.87678 | 0.87678 | 0.0 | 86.11 Neigh | 0.03358 | 0.03358 | 0.03358 | 0.0 | 3.30 Comm | 0.027753 | 0.027753 | 0.027753 | 0.0 | 2.73 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00096726 | 0.00096726 | 0.00096726 | 0.0 | 0.09 Other | | 0.07896 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 209111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209111 -394.91284 -394.91284 64.142933 -230.99352 80.331084 343.09124 -394.91284 0 209200 -394.91607 -394.91607 -3.0209822 -4.7038582 -4.6586433 0.29955486 -394.91607 0 209300 -394.91609 -394.91609 0.17513824 -0.12693503 0.9733967 -0.32104694 -394.91609 0 209400 -394.91609 -394.91609 -0.33989654 0.20027865 -0.81845335 -0.40151493 -394.91609 0 209500 -394.91609 -394.91609 -0.19365137 -0.15573368 0.11355488 -0.5387753 -394.91609 0 209600 -394.91609 -394.91609 -0.044263592 -0.042159819 -0.039587192 -0.051043766 -394.91609 0 209700 -394.91609 -394.91609 0.0054244788 0.028670934 -0.020407451 0.0080099531 -394.91609 0 209727 -394.91609 -394.91609 -0.013757724 -0.011184369 -0.0080293568 -0.022059448 -394.91609 0 Loop time of 0.617369 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.912839752 -394.91608688 -394.91608688 Force two-norm initial, final = 0.530726 3.31592e-05 Force max component initial, final = 0.412369 2.65077e-05 Final line search alpha, max atom move = 1 2.65077e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51639 | 0.51639 | 0.51639 | 0.0 | 83.64 Neigh | 0.035352 | 0.035352 | 0.035352 | 0.0 | 5.73 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 2.81 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.09 Other | | 0.0476 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 209727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209727 -394.85656 -394.85656 73.826412 -158.32228 68.377707 311.42381 -394.85656 0 209800 -394.8593 -394.8593 -4.723379 -2.2465028 -7.4459713 -4.477663 -394.8593 0 209900 -394.85933 -394.85933 0.27842162 0.3644718 0.36145053 0.10934253 -394.85933 0 210000 -394.85933 -394.85933 0.0012684654 -0.06638018 -0.019431304 0.089616881 -394.85933 0 210100 -394.85933 -394.85933 0.0029785851 0.0015704142 0.0074149799 -4.9638779e-05 -394.85933 0 210200 -394.85933 -394.85933 -0.0051973274 -0.0013820825 -0.0064436197 -0.0077662801 -394.85933 0 210300 -394.85933 -394.85933 8.8437785e-06 -0.00046367247 0.00069810093 -0.00020789713 -394.85933 0 210400 -394.85933 -394.85933 0.0002040205 0.00023584858 0.00020898647 0.00016722644 -394.85933 0 210407 -394.85933 -394.85933 -1.5696636e-06 -0.0001235449 3.2401511e-05 8.64344e-05 -394.85933 0 Loop time of 0.866917 on 1 procs for 680 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.856564166 -394.859333145 -394.859333145 Force two-norm initial, final = 0.453977 1.87129e-07 Force max component initial, final = 0.374394 1.48606e-07 Final line search alpha, max atom move = 1 1.48606e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74823 | 0.74823 | 0.74823 | 0.0 | 86.31 Neigh | 0.026635 | 0.026635 | 0.026635 | 0.0 | 3.07 Comm | 0.029356 | 0.029356 | 0.029356 | 0.0 | 3.39 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.08 Other | | 0.06189 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 210407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210407 -394.80606 -394.80606 103.50705 -69.842375 58.891372 321.47214 -394.80606 0 210500 -394.80879 -394.80879 -2.8624697 5.9140974 -1.9319697 -12.569537 -394.80879 0 210600 -394.80881 -394.80881 0.027545273 -0.043076506 0.032515176 0.093197148 -394.80881 0 210700 -394.80881 -394.80881 0.064237668 0.002499078 0.054406053 0.13580787 -394.80881 0 210800 -394.80881 -394.80881 -0.0059001531 0.014336329 0.029605062 -0.061641851 -394.80881 0 210900 -394.80881 -394.80881 -0.0060345308 -0.010077536 -0.010746143 0.0027200861 -394.80881 0 211000 -394.80881 -394.80881 -0.015855058 -0.049455868 -0.01722901 0.019119704 -394.80881 0 211100 -394.80881 -394.80881 -0.010516059 -0.016386945 -0.0028281976 -0.012333033 -394.80881 0 211200 -394.80881 -394.80881 0.0015087112 0.0011154339 0.0016542152 0.0017564844 -394.80881 0 211300 -394.80881 -394.80881 1.9557581e-06 3.3818467e-06 6.8279917e-07 1.8026283e-06 -394.80881 0 211400 -394.80881 -394.80881 1.5804466e-06 1.8774984e-06 1.7586271e-06 1.1052142e-06 -394.80881 0 211494 -394.80881 -394.80881 -8.0317819e-09 -8.0466876e-09 -8.1461786e-09 -7.9024795e-09 -394.80881 0 Loop time of 1.27888 on 1 procs for 1087 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.806059704 -394.808812401 -394.808812401 Force two-norm initial, final = 0.429405 2.21414e-11 Force max component initial, final = 0.386562 9.79694e-12 Final line search alpha, max atom move = 1 9.79694e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1126 | 1.1126 | 1.1126 | 0.0 | 87.00 Neigh | 0.036157 | 0.036157 | 0.036157 | 0.0 | 2.83 Comm | 0.037504 | 0.037504 | 0.037504 | 0.0 | 2.93 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.08 Other | | 0.09149 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 211494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211494 -394.76365 -394.76365 126.63229 -12.190571 48.709049 343.37838 -394.76365 0 211500 -394.76568 -394.76568 74.995371 64.738543 94.334619 65.912951 -394.76568 0 211600 -394.76639 -394.76639 -12.911353 -7.7707454 -6.3075714 -24.655741 -394.76639 0 211700 -394.76639 -394.76639 -1.3837717 -0.14294503 0.10793261 -4.1163025 -394.76639 0 211800 -394.76639 -394.76639 -1.324996 -0.60417517 -0.44819737 -2.9226156 -394.76639 0 211900 -394.76639 -394.76639 -0.097160969 0.0096881289 0.034143941 -0.33531498 -394.76639 0 212000 -394.76639 -394.76639 -0.18134221 -0.27399333 -0.29078191 0.020748626 -394.76639 0 212100 -394.76639 -394.76639 0.27232711 0.57137381 -0.067778856 0.31338638 -394.76639 0 212200 -394.76639 -394.76639 0.0023434886 0.018502837 -0.010704993 -0.00076737849 -394.76639 0 212300 -394.76639 -394.76639 -0.00011847881 3.3039272e-05 9.6232388e-05 -0.00048470808 -394.76639 0 212400 -394.76639 -394.76639 -0.00018413412 0.00018668219 0.00066601989 -0.0014051044 -394.76639 0 212500 -394.76639 -394.76639 -2.4643705e-05 -7.6461762e-05 0.00019055989 -0.00018802924 -394.76639 0 212600 -394.76639 -394.76639 -1.0552513e-06 -1.4031937e-07 -1.5023969e-07 -2.8751947e-06 -394.76639 0 212632 -394.76639 -394.76639 -1.3600013e-06 -1.1797325e-06 -1.3850984e-06 -1.5151731e-06 -394.76639 0 Loop time of 1.37108 on 1 procs for 1138 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.763646546 -394.766393704 -394.766393704 Force two-norm initial, final = 0.442985 3.06729e-09 Force max component initial, final = 0.413012 1.82236e-09 Final line search alpha, max atom move = 1 1.82236e-09 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1499 | 1.1499 | 1.1499 | 0.0 | 83.87 Neigh | 0.047256 | 0.047256 | 0.047256 | 0.0 | 3.45 Comm | 0.029363 | 0.029363 | 0.029363 | 0.0 | 2.14 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.0010834 | 0.0010834 | 0.0010834 | 0.0 | 0.08 Other | | 0.1432 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 212632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212632 -394.7304 -394.7304 140.30154 24.963158 34.017022 361.92445 -394.7304 0 212700 -394.73289 -394.73289 -17.717713 -32.457683 -53.752593 33.057138 -394.73289 0 212800 -394.73296 -394.73296 1.9623558 4.3208568 -1.0676362 2.6338468 -394.73296 0 212900 -394.73296 -394.73296 -0.078613985 1.393775 0.74058731 -2.3702042 -394.73296 0 213000 -394.73296 -394.73296 -0.066225383 -0.27184387 0.024907159 0.048260563 -394.73296 0 213100 -394.73296 -394.73296 -0.023006739 -0.16494199 0.022780253 0.073141516 -394.73296 0 213200 -394.73296 -394.73296 -0.089432783 -0.065394618 -0.076838139 -0.12606559 -394.73296 0 213300 -394.73296 -394.73296 -0.027170974 0.0013446415 0.02505065 -0.10790821 -394.73296 0 213400 -394.73296 -394.73296 -0.01069073 0.0064449684 -0.017972906 -0.020544253 -394.73296 0 213500 -394.73296 -394.73296 0.00022557018 0.0020902809 0.0019032099 -0.0033167803 -394.73296 0 213600 -394.73296 -394.73296 -0.00044955728 -0.003240615 -0.0010155545 0.0029074977 -394.73296 0 213700 -394.73296 -394.73296 -3.6229217e-06 -2.9630905e-06 -1.9023109e-06 -6.0033637e-06 -394.73296 0 213768 -394.73296 -394.73296 6.2309599e-07 9.9694158e-07 3.2453075e-07 5.4781565e-07 -394.73296 0 Loop time of 1.38451 on 1 procs for 1136 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.730403013 -394.732959217 -394.732959217 Force two-norm initial, final = 0.459813 1.48088e-09 Force max component initial, final = 0.435447 1.19991e-09 Final line search alpha, max atom move = 1 1.19991e-09 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1979 | 1.1979 | 1.1979 | 0.0 | 86.52 Neigh | 0.040294 | 0.040294 | 0.040294 | 0.0 | 2.91 Comm | 0.029415 | 0.029415 | 0.029415 | 0.0 | 2.12 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.08 Other | | 0.1156 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213768 -394.70647 -394.70647 139.74459 45.296174 14.5178 359.4198 -394.70647 0 213800 -394.70842 -394.70842 11.190072 10.16611 13.438223 9.9658822 -394.70842 0 213900 -394.70854 -394.70854 -9.8911679 -4.402472 -15.46632 -9.8047121 -394.70854 0 214000 -394.70856 -394.70856 0.082631113 0.19864242 0.14846554 -0.099214622 -394.70856 0 214100 -394.70856 -394.70856 -0.028664316 -0.19065768 0.025628935 0.079035796 -394.70856 0 214200 -394.70856 -394.70856 0.14038031 0.23253551 -0.072417066 0.26102248 -394.70856 0 214300 -394.70856 -394.70856 0.0056770729 -0.013331882 0.033110853 -0.0027477521 -394.70856 0 214391 -394.70856 -394.70856 -0.00029547587 0.00053012036 -0.00096252017 -0.0004540278 -394.70856 0 Loop time of 0.60007 on 1 procs for 623 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 = -394.706465761 -394.708556765 -394.708556765 Force two-norm initial, final = 0.452673 1.71847e-06 Force max component initial, final = 0.432566 1.15878e-06 Final line search alpha, max atom move = 1 1.15878e-06 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50981 | 0.50981 | 0.50981 | 0.0 | 84.96 Neigh | 0.030753 | 0.030753 | 0.030753 | 0.0 | 5.12 Comm | 0.016057 | 0.016057 | 0.016057 | 0.0 | 2.68 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.09 Other | | 0.04282 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 78 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 : 214391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214391 -394.69092 -394.69092 120.03695 48.763754 -6.5518189 317.89892 -394.69092 0 214400 -394.69186 -394.69186 -1.3845857 -16.1438 -16.71481 28.704854 -394.69186 0 214500 -394.69231 -394.69231 -0.62670127 0.90801057 -1.8970934 -0.89102096 -394.69231 0 214600 -394.69232 -394.69232 0.70450037 0.17922416 1.0779452 0.85633171 -394.69232 0 214700 -394.69232 -394.69232 -0.025043504 0.0095128544 0.022896432 -0.1075398 -394.69232 0 214800 -394.69232 -394.69232 0.089040793 0.14143714 0.089074198 0.036611045 -394.69232 0 214900 -394.69232 -394.69232 0.08563665 0.12951361 0.0078344911 0.11956185 -394.69232 0 215000 -394.69232 -394.69232 0.020315555 -0.030676469 0.033650028 0.057973107 -394.69232 0 215100 -394.69232 -394.69232 -0.016157901 -0.059233107 0.019283438 -0.008524034 -394.69232 0 215200 -394.69232 -394.69232 -0.0084428031 -0.0021056751 -0.025035902 0.0018131681 -394.69232 0 215300 -394.69232 -394.69232 -0.0004537675 -0.00062484525 -0.00022498612 -0.00051147112 -394.69232 0 215400 -394.69232 -394.69232 -4.3230005e-06 -1.0071438e-05 -3.1034266e-06 2.0586275e-07 -394.69232 0 215473 -394.69232 -394.69232 -3.3640922e-07 -3.5664587e-07 -3.3865407e-07 -3.1392772e-07 -394.69232 0 Loop time of 1.12013 on 1 procs for 1082 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 = -394.690919743 -394.692316173 -394.692316173 Force two-norm initial, final = 0.398716 8.62738e-10 Force max component initial, final = 0.382707 4.29454e-10 Final line search alpha, max atom move = 1 4.29454e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91706 | 0.91706 | 0.91706 | 0.0 | 81.87 Neigh | 0.059648 | 0.059648 | 0.059648 | 0.0 | 5.33 Comm | 0.056316 | 0.056316 | 0.056316 | 0.0 | 5.03 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.10 Other | | 0.0858 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 84 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 : 215473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215473 -394.68187 -394.68187 87.430823 45.839068 -21.641807 238.09521 -394.68187 0 215500 -394.68248 -394.68248 -29.294967 -73.783929 10.547497 -24.64847 -394.68248 0 215600 -394.68257 -394.68257 0.011983765 0.32039222 -0.023284345 -0.26115657 -394.68257 0 215700 -394.68257 -394.68257 0.41695592 0.3542645 0.53586619 0.36073706 -394.68257 0 215800 -394.68257 -394.68257 -0.23409495 -0.17230266 -0.076838221 -0.45314399 -394.68257 0 215900 -394.68257 -394.68257 0.022080453 0.01861417 0.05264901 -0.0050218222 -394.68257 0 216000 -394.68257 -394.68257 -0.010921473 -0.028932561 -0.0041206035 0.0002887439 -394.68257 0 216100 -394.68257 -394.68257 -0.024243459 -0.036969313 -0.010002215 -0.02575885 -394.68257 0 216200 -394.68257 -394.68257 -0.010607826 -0.0055069385 -0.0090421161 -0.017274424 -394.68257 0 216300 -394.68257 -394.68257 0.0010231447 0.0086976945 -0.0078934368 0.0022651764 -394.68257 0 216400 -394.68257 -394.68257 0.00026433743 0.00033245344 -1.3048388e-05 0.00047360724 -394.68257 0 216500 -394.68257 -394.68257 1.4664589e-05 1.4327069e-05 1.2226262e-05 1.7440434e-05 -394.68257 0 216600 -394.68257 -394.68257 -5.9928387e-08 -7.1020344e-08 -6.6722189e-08 -4.2042627e-08 -394.68257 0 216700 -394.68257 -394.68257 1.3942753e-09 -3.3237816e-10 -2.9236771e-09 7.4388811e-09 -394.68257 0 216715 -394.68257 -394.68257 4.1769742e-09 5.2978904e-09 3.4270788e-09 3.8059534e-09 -394.68257 0 Loop time of 1.1795 on 1 procs for 1242 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681867264 -394.682573762 -394.682573762 Force two-norm initial, final = 0.300371 8.91493e-12 Force max component initial, final = 0.286702 6.3804e-12 Final line search alpha, max atom move = 1 6.3804e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0317 | 1.0317 | 1.0317 | 0.0 | 87.47 Neigh | 0.018039 | 0.018039 | 0.018039 | 0.0 | 1.53 Comm | 0.031475 | 0.031475 | 0.031475 | 0.0 | 2.67 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.10 Other | | 0.09688 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 216715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216715 -394.67737 -394.67737 49.349488 39.643113 -28.719956 137.12531 -394.67737 0 216800 -394.67759 -394.67759 0.54881143 0.61007724 0.52475588 0.51160118 -394.67759 0 216900 -394.67759 -394.67759 -0.6778382 -0.80844639 -0.12449536 -1.1005728 -394.67759 0 217000 -394.67759 -394.67759 0.30071613 0.49772321 0.24220822 0.16221695 -394.67759 0 217100 -394.67759 -394.67759 0.14290591 0.37722409 0.22224993 -0.1707563 -394.67759 0 217200 -394.67759 -394.67759 0.089247724 0.044475304 0.063759021 0.15950885 -394.67759 0 217300 -394.67759 -394.67759 -0.042448072 0.062971874 -0.21709226 0.026776175 -394.67759 0 217400 -394.67759 -394.67759 0.010320578 0.0078601224 0.045564719 -0.022463108 -394.67759 0 217500 -394.67759 -394.67759 -1.6774485e-05 -0.00023042104 0.0012617134 -0.0010816158 -394.67759 0 217600 -394.67759 -394.67759 -3.4334075e-05 3.3820246e-05 4.9790973e-05 -0.00018661344 -394.67759 0 217700 -394.67759 -394.67759 2.1213688e-06 5.3631818e-05 1.1075896e-05 -5.8343607e-05 -394.67759 0 217800 -394.67759 -394.67759 3.1211281e-09 7.1924798e-07 -4.2559988e-07 -2.8428472e-07 -394.67759 0 217853 -394.67759 -394.67759 1.6704829e-07 1.8155677e-07 1.8642098e-07 1.3316711e-07 -394.67759 0 Loop time of 1.19014 on 1 procs for 1138 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.677368839 -394.67759442 -394.67759442 Force two-norm initial, final = 0.178992 3.55298e-10 Force max component initial, final = 0.165147 2.24554e-10 Final line search alpha, max atom move = 1 2.24554e-10 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 88.25 Neigh | 0.015084 | 0.015084 | 0.015084 | 0.0 | 1.27 Comm | 0.02762 | 0.02762 | 0.02762 | 0.0 | 2.32 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.09 Other | | 0.09586 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 217853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217853 -394.67646 -394.67646 11.654196 33.818003 -29.78828 30.932864 -394.67646 0 217900 -394.67648 -394.67648 0.24903747 1.8587676 0.73225747 -1.8439127 -394.67648 0 218000 -394.67648 -394.67648 -0.030439162 -0.085883446 -0.13998067 0.13454663 -394.67648 0 218100 -394.67648 -394.67648 0.011365228 -0.015452793 -0.01624322 0.065791696 -394.67648 0 218200 -394.67648 -394.67648 0.011599244 0.027192666 -0.029584313 0.037189379 -394.67648 0 218300 -394.67648 -394.67648 0.0053888007 0.0039555562 0.009817226 0.0023936198 -394.67648 0 218400 -394.67648 -394.67648 4.0232921e-05 -0.00012294753 1.1673462e-05 0.00023197283 -394.67648 0 218500 -394.67648 -394.67648 1.6954114e-05 -2.434477e-05 7.2703697e-05 2.5034143e-06 -394.67648 0 218600 -394.67648 -394.67648 -5.5450206e-07 9.116423e-07 3.7339594e-08 -2.6124881e-06 -394.67648 0 218700 -394.67648 -394.67648 1.8235143e-08 3.7736529e-08 4.596421e-09 1.237248e-08 -394.67648 0 218800 -394.67648 -394.67648 -9.4589213e-10 -2.3794571e-10 -1.5064542e-09 -1.0932765e-09 -394.67648 0 218847 -394.67648 -394.67648 -1.6535079e-09 2.0013144e-10 -3.6669054e-09 -1.4937497e-09 -394.67648 0 Loop time of 0.904532 on 1 procs for 994 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.676458941 -394.676481059 -394.676481059 Force two-norm initial, final = 0.066604 4.88306e-12 Force max component initial, final = 0.0407325 4.41699e-12 Final line search alpha, max atom move = 1 4.41699e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8012 | 0.8012 | 0.8012 | 0.0 | 88.58 Neigh | 0.004024 | 0.004024 | 0.004024 | 0.0 | 0.44 Comm | 0.023703 | 0.023703 | 0.023703 | 0.0 | 2.62 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.10 Other | | 0.07454 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 218847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218847 -394.6792 -394.6792 -25.533471 28.077383 -28.743188 -75.934608 -394.6792 0 218900 -394.67929 -394.67929 1.1714847 0.80543988 1.5596567 1.1493576 -394.67929 0 219000 -394.6793 -394.6793 -1.1410653 -1.8949991 -0.28603135 -1.2421654 -394.6793 0 219100 -394.6793 -394.6793 -0.0034577407 -0.0018260251 0.0013549021 -0.0099020992 -394.6793 0 219200 -394.6793 -394.6793 -0.0025257306 -0.0085734009 0.001572486 -0.00057627701 -394.6793 0 219300 -394.6793 -394.6793 0.0011767429 -0.0013737284 0.0031016002 0.0018023567 -394.6793 0 219400 -394.6793 -394.6793 0.00034882645 0.00080518589 -3.5435697e-05 0.00027672916 -394.6793 0 219500 -394.6793 -394.6793 4.3168109e-05 -1.5059455e-05 5.4343922e-05 9.0219862e-05 -394.6793 0 219600 -394.6793 -394.6793 0.00018548222 0.00015959258 0.00020079331 0.00019606076 -394.6793 0 219700 -394.6793 -394.6793 4.6845477e-07 3.0006548e-07 2.1927162e-07 8.8602721e-07 -394.6793 0 219800 -394.6793 -394.6793 1.6961018e-10 4.0043972e-10 6.3022988e-10 -5.2183907e-10 -394.6793 0 219817 -394.6793 -394.6793 1.858939e-09 3.6241785e-09 2.2045274e-10 1.7321856e-09 -394.6793 0 Loop time of 0.880152 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.679200307 -394.679298731 -394.679298731 Force two-norm initial, final = 0.106215 5.10322e-12 Force max component initial, final = 0.0914623 4.36478e-12 Final line search alpha, max atom move = 1 4.36478e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77385 | 0.77385 | 0.77385 | 0.0 | 87.92 Neigh | 0.010896 | 0.010896 | 0.010896 | 0.0 | 1.24 Comm | 0.02343 | 0.02343 | 0.02343 | 0.0 | 2.66 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.03 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.10 Other | | 0.07084 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 219817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219817 -394.68655 -394.68655 -65.384659 17.601662 -30.237561 -183.51808 -394.68655 0 219900 -394.68702 -394.68702 -0.011976816 -0.37222428 0.44345133 -0.1071575 -394.68702 0 220000 -394.68703 -394.68703 -1.2560706 -1.2467361 -1.4238715 -1.0976041 -394.68703 0 220100 -394.68703 -394.68703 -0.23096378 0.00025890977 0.30424461 -0.99739487 -394.68703 0 220200 -394.68703 -394.68703 0.28968992 0.41874837 0.28090367 0.16941772 -394.68703 0 220300 -394.68703 -394.68703 0.034294232 -0.0037781153 -0.027903432 0.13456424 -394.68703 0 220400 -394.68703 -394.68703 0.012513273 0.013483258 0.010321296 0.013735264 -394.68703 0 220500 -394.68703 -394.68703 8.9643583e-05 7.8402096e-05 8.1384962e-05 0.00010914369 -394.68703 0 220600 -394.68703 -394.68703 -6.4152202e-08 -6.566611e-08 -6.5572494e-08 -6.1218e-08 -394.68703 0 220700 -394.68703 -394.68703 -3.2068404e-08 -3.0048846e-08 -2.2818815e-08 -4.3337552e-08 -394.68703 0 220768 -394.68703 -394.68703 -1.0383561e-10 -2.3182204e-10 4.5101026e-11 -1.2478581e-10 -394.68703 0 Loop time of 0.867716 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686551812 -394.687025997 -394.687025997 Force two-norm initial, final = 0.230759 2.19339e-12 Force max component initial, final = 0.221034 6.88886e-13 Final line search alpha, max atom move = 1 6.88886e-13 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75621 | 0.75621 | 0.75621 | 0.0 | 87.15 Neigh | 0.018292 | 0.018292 | 0.018292 | 0.0 | 2.11 Comm | 0.023219 | 0.023219 | 0.023219 | 0.0 | 2.68 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.10 Other | | 0.06898 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 220768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220768 -394.70057 -394.70057 -106.51129 2.3581436 -36.109363 -285.78266 -394.70057 0 220800 -394.70164 -394.70164 -6.5845348 -12.323986 -0.37083981 -7.0587781 -394.70164 0 220900 -394.70173 -394.70173 0.38991721 0.70702761 0.40367765 0.05904636 -394.70173 0 221000 -394.70173 -394.70173 0.14121351 0.14716176 0.1504199 0.12605888 -394.70173 0 221100 -394.70173 -394.70173 -0.11832165 -0.05503116 -0.23215537 -0.06777842 -394.70173 0 221200 -394.70173 -394.70173 -0.018043432 0.0049424782 -0.043669384 -0.015403389 -394.70173 0 221300 -394.70173 -394.70173 -0.0022367517 0.0021603643 -0.0059992158 -0.0028714035 -394.70173 0 221400 -394.70173 -394.70173 -0.00017002695 -0.00023992269 -9.6763261e-05 -0.00017339489 -394.70173 0 221500 -394.70173 -394.70173 -1.214115e-05 7.7169854e-05 -8.2049222e-05 -3.1544083e-05 -394.70173 0 221600 -394.70173 -394.70173 -5.4047671e-08 2.495982e-08 -1.0119162e-07 -8.591121e-08 -394.70173 0 221700 -394.70173 -394.70173 1.0490754e-09 2.0918776e-09 5.7495619e-09 -4.6942133e-09 -394.70173 0 221702 -394.70173 -394.70173 -4.572403e-09 -4.9916019e-09 -5.0313036e-09 -3.6943036e-09 -394.70173 0 Loop time of 0.855054 on 1 procs for 934 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 = -394.700571285 -394.701734639 -394.701734639 Force two-norm initial, final = 0.355793 1.02472e-11 Force max component initial, final = 0.344156 6.05752e-12 Final line search alpha, max atom move = 1 6.05752e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73404 | 0.73404 | 0.73404 | 0.0 | 85.85 Neigh | 0.029557 | 0.029557 | 0.029557 | 0.0 | 3.46 Comm | 0.02335 | 0.02335 | 0.02335 | 0.0 | 2.73 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.10 Other | | 0.06709 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 221702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221702 -394.72403 -394.72403 -150.1065 -22.328513 -49.012495 -378.9785 -394.72403 0 221800 -394.72614 -394.72614 3.3737876 1.4605479 4.8138295 3.8469856 -394.72614 0 221900 -394.72615 -394.72615 -0.46219265 0.12486751 -1.2743503 -0.23709511 -394.72615 0 222000 -394.72616 -394.72616 -1.3529596 -1.8862682 -1.6475984 -0.52501233 -394.72616 0 222100 -394.72616 -394.72616 0.041700008 0.061987807 0.010576468 0.052535748 -394.72616 0 222187 -394.72616 -394.72616 -0.030856604 -0.072504011 -0.015472425 -0.004593376 -394.72616 0 Loop time of 0.481182 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 = -394.724029534 -394.726155588 -394.726155588 Force two-norm initial, final = 0.473146 9.12414e-05 Force max component initial, final = 0.456284 8.72614e-05 Final line search alpha, max atom move = 1 8.72614e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38823 | 0.38823 | 0.38823 | 0.0 | 80.68 Neigh | 0.041545 | 0.041545 | 0.041545 | 0.0 | 8.63 Comm | 0.014411 | 0.014411 | 0.014411 | 0.0 | 2.99 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.02 Modify | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.10 Other | | 0.03645 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 222187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222187 -394.75986 -394.75986 -187.59862 -40.256595 -65.440183 -457.0991 -394.75986 0 222200 -394.76235 -394.76235 112.8016 185.87217 142.77473 9.7578871 -394.76235 0 222300 -394.76296 -394.76296 4.2727627 2.2481682 6.0399013 4.5302185 -394.76296 0 222400 -394.76302 -394.76302 -2.1082369 -1.2159085 -1.8483527 -3.2604496 -394.76302 0 222500 -394.76302 -394.76302 -0.38523155 -0.69994868 -0.34448476 -0.11126122 -394.76302 0 222600 -394.76302 -394.76302 -0.031010982 -0.069863862 0.023410938 -0.046580023 -394.76302 0 222700 -394.76302 -394.76302 -0.0021893651 0.010157913 -0.0071850832 -0.0095409248 -394.76302 0 222800 -394.76302 -394.76302 -0.0008953359 -0.0015267534 0.0027147883 -0.0038740426 -394.76302 0 222900 -394.76302 -394.76302 -0.029738469 -0.035285898 -0.029246796 -0.024682714 -394.76302 0 223000 -394.76302 -394.76302 -0.00067397935 -0.0010960276 -0.00029827966 -0.0006276308 -394.76302 0 223100 -394.76302 -394.76302 -0.00013992243 -0.00011427585 -0.00014743765 -0.00015805378 -394.76302 0 223200 -394.76302 -394.76302 -4.6629101e-07 -3.8679381e-07 -1.2950571e-06 2.8297785e-07 -394.76302 0 223300 -394.76302 -394.76302 -6.4340506e-08 -5.3662921e-07 5.4047303e-08 2.8956039e-07 -394.76302 0 223400 -394.76302 -394.76302 -3.4328315e-09 -7.1506209e-09 -1.9977265e-09 -1.1501473e-09 -394.76302 0 223420 -394.76302 -394.76302 -1.9919797e-09 -4.2262643e-09 -1.8716193e-09 1.2194454e-10 -394.76302 0 Loop time of 1.18859 on 1 procs for 1233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.759861882 -394.76301648 -394.76301648 Force two-norm initial, final = 0.573421 6.33272e-12 Force max component initial, final = 0.550163 5.08451e-12 Final line search alpha, max atom move = 1 5.08451e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0128 | 1.0128 | 1.0128 | 0.0 | 85.21 Neigh | 0.044281 | 0.044281 | 0.044281 | 0.0 | 3.73 Comm | 0.033666 | 0.033666 | 0.033666 | 0.0 | 2.83 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.10 Other | | 0.09642 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 223420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223420 -394.81025 -394.81025 -206.13349 -34.490531 -78.265541 -505.64439 -394.81025 0 223500 -394.81406 -394.81406 -0.77926555 1.1155888 -0.47688704 -2.9764984 -394.81406 0 223600 -394.81411 -394.81411 -0.28229582 -0.92401113 0.44670079 -0.36957711 -394.81411 0 223700 -394.81411 -394.81411 -0.89644908 -1.4557346 0.43248704 -1.6660997 -394.81411 0 223800 -394.81411 -394.81411 -0.14147105 -0.17901302 -0.27045493 0.025054788 -394.81411 0 223900 -394.81411 -394.81411 -0.0061891153 -0.0046824348 -0.0073429998 -0.0065419114 -394.81411 0 224000 -394.81411 -394.81411 -0.0016172574 -0.001727762 -0.0018239814 -0.0013000287 -394.81411 0 224100 -394.81411 -394.81411 -0.0003031894 -0.00027009184 -0.00040691385 -0.00023256251 -394.81411 0 224200 -394.81411 -394.81411 6.7988983e-07 7.5314887e-07 6.0103592e-07 6.854847e-07 -394.81411 0 224300 -394.81411 -394.81411 -9.1512098e-10 -1.1330405e-09 -1.680311e-09 6.7988593e-11 -394.81411 0 224385 -394.81411 -394.81411 -1.9340264e-09 -3.0331803e-09 5.0829842e-10 -3.2771974e-09 -394.81411 0 Loop time of 0.911799 on 1 procs for 965 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.810253362 -394.814109603 -394.814109603 Force two-norm initial, final = 0.635327 6.18598e-12 Force max component initial, final = 0.608352 3.94318e-12 Final line search alpha, max atom move = 1 3.94318e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78117 | 0.78117 | 0.78117 | 0.0 | 85.67 Neigh | 0.030956 | 0.030956 | 0.030956 | 0.0 | 3.40 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 2.78 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.10 Other | | 0.07325 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 224385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224385 -394.87518 -394.87518 -198.78443 4.0032689 -83.493886 -516.86266 -394.87518 0 224400 -394.87847 -394.87847 -22.296934 -46.93568 17.131583 -37.086707 -394.87847 0 224500 -394.87917 -394.87917 1.644662 1.7885507 8.0536647 -4.9082294 -394.87917 0 224600 -394.87921 -394.87921 -1.3901052 -3.1749518 -0.35189355 -0.64347031 -394.87921 0 224700 -394.87921 -394.87921 -0.21701969 -0.18134587 -0.93858881 0.46887562 -394.87921 0 224800 -394.87921 -394.87921 -0.0066627066 -0.009842146 -0.0049172635 -0.0052287102 -394.87921 0 224900 -394.87921 -394.87921 -0.0022443948 -0.0024681377 -0.0030999854 -0.0011650614 -394.87921 0 225000 -394.87921 -394.87921 -0.0005149052 0.0011769254 -0.00093528553 -0.0017863555 -394.87921 0 225100 -394.87921 -394.87921 1.6176197e-06 9.1092631e-06 -2.0383834e-05 1.612743e-05 -394.87921 0 225183 -394.87921 -394.87921 4.7827551e-08 8.9050768e-08 3.8580711e-08 1.5851174e-08 -394.87921 0 Loop time of 0.833578 on 1 procs for 798 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.875181136 -394.879207186 -394.879207186 Force two-norm initial, final = 0.650007 2.64576e-10 Force max component initial, final = 0.621591 1.07041e-10 Final line search alpha, max atom move = 1 1.07041e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71202 | 0.71202 | 0.71202 | 0.0 | 85.42 Neigh | 0.036164 | 0.036164 | 0.036164 | 0.0 | 4.34 Comm | 0.022107 | 0.022107 | 0.022107 | 0.0 | 2.65 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.09 Other | | 0.06239 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 225183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225183 -394.95198 -394.95198 -170.01461 81.321412 -85.794213 -505.57103 -394.95198 0 225200 -394.95533 -394.95533 -147.63891 -73.756216 -221.57703 -147.58349 -394.95533 0 225300 -394.95589 -394.95589 -0.46654321 -1.108749 -0.1834899 -0.10739076 -394.95589 0 225400 -394.9559 -394.9559 -0.0076610412 0.06912092 -0.201221 0.10911696 -394.9559 0 225500 -394.9559 -394.9559 0.1540117 -0.066004537 0.2450368 0.28300285 -394.9559 0 225600 -394.9559 -394.9559 -0.0022271513 0.0022379406 -0.0090195336 0.00010013904 -394.9559 0 225700 -394.9559 -394.9559 -0.0014697409 0.0030467607 -0.0042760276 -0.0031799559 -394.9559 0 225800 -394.9559 -394.9559 -0.0061359625 -0.0069971992 -0.0048760641 -0.0065346243 -394.9559 0 225891 -394.9559 -394.9559 -0.00013238151 -0.00032061144 0.00026746788 -0.00034400097 -394.9559 0 Loop time of 0.67109 on 1 procs for 708 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 = -394.951982307 -394.955899621 -394.955899621 Force two-norm initial, final = 0.645344 1.60029e-06 Force max component initial, final = 0.607779 4.13623e-07 Final line search alpha, max atom move = 1 4.13623e-07 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57427 | 0.57427 | 0.57427 | 0.0 | 85.57 Neigh | 0.022056 | 0.022056 | 0.022056 | 0.0 | 3.29 Comm | 0.019021 | 0.019021 | 0.019021 | 0.0 | 2.83 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.10 Other | | 0.05498 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 225891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225891 -395.03608 -395.03608 -136.34237 186.54842 -93.737212 -501.83831 -395.03608 0 225900 -395.03894 -395.03894 29.65343 39.45827 17.515179 31.986842 -395.03894 0 226000 -395.0401 -395.0401 -5.8797393 -9.1433404 6.1234717 -14.619349 -395.0401 0 226100 -395.04012 -395.04012 1.6737868 1.1267371 2.1355626 1.7590607 -395.04012 0 226200 -395.04012 -395.04012 -0.18388388 -0.19132317 -0.26978835 -0.090540129 -395.04012 0 226300 -395.04012 -395.04012 0.0055162621 -0.0460326 0.0036991959 0.05888219 -395.04012 0 226400 -395.04012 -395.04012 -0.058281051 -0.089788627 -0.0063978294 -0.078656695 -395.04012 0 226500 -395.04012 -395.04012 -0.00073351473 0.0012216135 -0.0013016198 -0.0021205379 -395.04012 0 226600 -395.04012 -395.04012 0.00038538861 0.00015017589 0.00072205312 0.00028393684 -395.04012 0 226700 -395.04012 -395.04012 2.4289935e-06 -2.7917548e-07 4.0959991e-06 3.4701568e-06 -395.04012 0 226800 -395.04012 -395.04012 -1.3215584e-09 1.3275972e-09 -3.7515097e-09 -1.5407627e-09 -395.04012 0 226900 -395.04012 -395.04012 -1.1547312e-09 -1.0568897e-09 1.9999373e-10 -2.6072976e-09 -395.04012 0 226982 -395.04012 -395.04012 -1.8493233e-10 3.5667106e-10 -2.9276849e-10 -6.1869958e-10 -395.04012 0 Loop time of 0.979447 on 1 procs for 1091 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 = -395.036081417 -395.040116222 -395.040116222 Force two-norm initial, final = 0.674297 1.08686e-12 Force max component initial, final = 0.603102 7.43775e-13 Final line search alpha, max atom move = 1 7.43775e-13 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84873 | 0.84873 | 0.84873 | 0.0 | 86.65 Neigh | 0.024743 | 0.024743 | 0.024743 | 0.0 | 2.53 Comm | 0.026861 | 0.026861 | 0.026861 | 0.0 | 2.74 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0015223 | 0.0015223 | 0.0015223 | 0.0 | 0.16 Other | | 0.07738 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 226982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226982 -395.12315 -395.12315 -143.22828 163.29005 -92.726494 -500.24839 -395.12315 0 227000 -395.12651 -395.12651 -14.691312 -28.026509 -13.526581 -2.5208467 -395.12651 0 227100 -395.12691 -395.12691 -4.290102 -11.360002 6.7368105 -8.247115 -395.12691 0 227200 -395.12692 -395.12692 1.4572622 0.53228205 1.2630117 2.576493 -395.12692 0 227300 -395.12692 -395.12692 0.08957157 -0.22088644 -0.64823596 1.1378371 -395.12692 0 227400 -395.12692 -395.12692 -0.067543731 -0.19439091 -0.13004535 0.12180508 -395.12692 0 227500 -395.12692 -395.12692 0.075548527 0.098725674 0.15603347 -0.028113562 -395.12692 0 227600 -395.12692 -395.12692 -0.012534837 -0.026118137 0.0056346223 -0.017120996 -395.12692 0 227700 -395.12692 -395.12692 0.0010736596 -0.016896209 0.012898751 0.0072184364 -395.12692 0 227800 -395.12692 -395.12692 -0.0014460342 -0.0019165303 -0.0012006577 -0.0012209146 -395.12692 0 227900 -395.12692 -395.12692 -5.4741428e-07 -2.1644048e-06 -7.6141385e-06 8.1363004e-06 -395.12692 0 228000 -395.12692 -395.12692 2.0607604e-08 1.6137999e-08 -1.8901081e-08 6.4585893e-08 -395.12692 0 228100 -395.12692 -395.12692 5.6590638e-08 8.9071067e-08 4.1493475e-08 3.9207372e-08 -395.12692 0 228161 -395.12692 -395.12692 -1.5620191e-09 -5.5187474e-09 -3.3550043e-09 4.1876945e-09 -395.12692 0 Loop time of 1.11458 on 1 procs for 1179 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 = -395.123152017 -395.126917595 -395.126917595 Force two-norm initial, final = 0.663869 1.00992e-11 Force max component initial, final = 0.601044 6.6267e-12 Final line search alpha, max atom move = 1 6.6267e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94731 | 0.94731 | 0.94731 | 0.0 | 84.99 Neigh | 0.042079 | 0.042079 | 0.042079 | 0.0 | 3.78 Comm | 0.031564 | 0.031564 | 0.031564 | 0.0 | 2.83 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.10 Other | | 0.0923 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 228161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228161 -395.20708 -395.20708 -191.5907 -19.643396 -77.738944 -477.38977 -395.20708 0 228200 -395.21012 -395.21012 -102.01688 -147.63819 -119.95229 -38.460147 -395.21012 0 228300 -395.21026 -395.21026 -0.69316566 -0.65510876 -1.177006 -0.24738221 -395.21026 0 228400 -395.21027 -395.21027 1.4255958 1.9686918 1.8080415 0.50005417 -395.21027 0 228500 -395.21027 -395.21027 0.059045743 -0.1774187 0.12149912 0.23305681 -395.21027 0 228600 -395.21027 -395.21027 -0.024503793 -0.021733337 -0.02501112 -0.026766923 -395.21027 0 228700 -395.21027 -395.21027 -0.002806882 -0.0020740398 -0.0030623204 -0.0032842857 -395.21027 0 228800 -395.21027 -395.21027 -0.00015876156 -1.4408298e-05 -0.0010053424 0.00054346607 -395.21027 0 228857 -395.21027 -395.21027 3.4554768e-05 0.00016675555 -8.4673219e-05 2.1581975e-05 -395.21027 0 Loop time of 0.657129 on 1 procs for 696 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 = -395.207077566 -395.210266048 -395.210266048 Force two-norm initial, final = 0.603402 2.30345e-07 Force max component initial, final = 0.573452 2.00228e-07 Final line search alpha, max atom move = 1 2.00228e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55539 | 0.55539 | 0.55539 | 0.0 | 84.52 Neigh | 0.028687 | 0.028687 | 0.028687 | 0.0 | 4.37 Comm | 0.019199 | 0.019199 | 0.019199 | 0.0 | 2.92 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.10 Other | | 0.05307 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 228857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228857 -395.28285 -395.28285 -277.41869 -242.21705 -80.040422 -509.99858 -395.28285 0 228900 -395.28644 -395.28644 -9.4467228 -24.7097 -11.110767 7.4802985 -395.28644 0 229000 -395.28658 -395.28658 5.2876539 14.998368 -3.4184432 4.2830364 -395.28658 0 229100 -395.2866 -395.2866 -0.39668345 -0.097214263 -0.65052243 -0.44231367 -395.2866 0 229200 -395.2866 -395.2866 -0.093321309 -0.16912424 -0.039765761 -0.071073924 -395.2866 0 229300 -395.2866 -395.2866 -0.096100114 -0.20773508 -0.089012563 0.0084473037 -395.2866 0 229400 -395.2866 -395.2866 -0.025908791 -0.0028075895 -0.031865569 -0.043053216 -395.2866 0 229500 -395.2866 -395.2866 -0.0085682497 -0.0056404131 -0.0086737386 -0.011390597 -395.2866 0 229600 -395.2866 -395.2866 -0.00010196754 -0.00013347857 -8.6636954e-05 -8.5787097e-05 -395.2866 0 229700 -395.2866 -395.2866 -2.2131209e-07 -2.5913213e-06 -1.1123549e-05 1.3050934e-05 -395.2866 0 229800 -395.2866 -395.2866 3.5074045e-08 3.5074795e-08 1.0373003e-07 -3.3582689e-08 -395.2866 0 229824 -395.2866 -395.2866 7.9034645e-08 7.0710274e-08 1.0423111e-07 6.2162551e-08 -395.2866 0 Loop time of 0.896853 on 1 procs for 967 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 = -395.282846963 -395.286597505 -395.286597505 Force two-norm initial, final = 0.705801 1.72941e-10 Force max component initial, final = 0.612467 1.2511e-10 Final line search alpha, max atom move = 1 1.2511e-10 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76086 | 0.76086 | 0.76086 | 0.0 | 84.84 Neigh | 0.035298 | 0.035298 | 0.035298 | 0.0 | 3.94 Comm | 0.02585 | 0.02585 | 0.02585 | 0.0 | 2.88 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.10 Other | | 0.07377 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229824 -395.34985 -395.34985 -319.72841 -375.3631 -69.989328 -513.8328 -395.34985 0 229900 -395.35349 -395.35349 -19.228118 -18.412913 -9.5850014 -29.686439 -395.35349 0 230000 -395.35358 -395.35358 -1.4208045 -1.8355198 -0.79794004 -1.6289536 -395.35358 0 230100 -395.35358 -395.35358 0.12022384 -0.37119213 1.6923031 -0.96043945 -395.35358 0 230200 -395.35358 -395.35358 0.16048135 0.061018648 0.34528853 0.075136873 -395.35358 0 230300 -395.35358 -395.35358 0.049358034 -0.039829285 0.036207895 0.15169549 -395.35358 0 230400 -395.35358 -395.35358 0.032097869 0.010431829 0.074029116 0.011832662 -395.35358 0 230500 -395.35358 -395.35358 0.0091484754 0.01474199 0.0074288846 0.0052745516 -395.35358 0 230600 -395.35358 -395.35358 0.02331804 0.032088681 0.020763711 0.017101727 -395.35358 0 230700 -395.35358 -395.35358 0.0065555503 0.0073192303 0.0034976592 0.0088497615 -395.35358 0 230800 -395.35358 -395.35358 0.0026838188 0.0056207101 -0.0055623364 0.0079930826 -395.35358 0 230900 -395.35358 -395.35358 0.0016343738 -0.0059460263 0.020139469 -0.0092903215 -395.35358 0 231000 -395.35358 -395.35358 9.6063157e-05 0.00013502922 5.7266356e-05 9.5893896e-05 -395.35358 0 231100 -395.35358 -395.35358 8.6808855e-09 9.5865904e-08 -4.5078909e-08 -2.4744338e-08 -395.35358 0 231200 -395.35358 -395.35358 -2.0574727e-08 -1.9165684e-08 -2.0146746e-08 -2.2411752e-08 -395.35358 0 231250 -395.35358 -395.35358 -2.4046902e-10 -7.7671597e-10 1.6604599e-09 -1.605151e-09 -395.35358 0 Loop time of 1.27817 on 1 procs for 1426 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 = -395.349850825 -395.353582162 -395.353582162 Force two-norm initial, final = 0.78694 4.16835e-12 Force max component initial, final = 0.616842 1.99208e-12 Final line search alpha, max atom move = 1 1.99208e-12 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 85.56 Neigh | 0.041495 | 0.041495 | 0.041495 | 0.0 | 3.25 Comm | 0.035892 | 0.035892 | 0.035892 | 0.0 | 2.81 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.03 Modify | 0.001282 | 0.001282 | 0.001282 | 0.0 | 0.10 Other | | 0.1056 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 98 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 : 231250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231250 -395.40314 -395.40314 -260.42949 -381.10717 -13.901636 -386.27965 -395.40314 0 231300 -395.40501 -395.40501 -69.031044 -68.679009 -48.638328 -89.775794 -395.40501 0 231400 -395.40506 -395.40506 0.52131782 1.900855 -3.9914717 3.6545702 -395.40506 0 231500 -395.40507 -395.40507 0.76344014 0.83860314 0.97922017 0.4724971 -395.40507 0 231600 -395.40507 -395.40507 0.013340564 0.19626514 -0.20540092 0.049157463 -395.40507 0 231700 -395.40507 -395.40507 0.12380992 0.15617194 0.075851562 0.13940625 -395.40507 0 231800 -395.40507 -395.40507 -0.057942935 -0.042498923 -0.060167355 -0.071162528 -395.40507 0 231900 -395.40507 -395.40507 -0.0090477106 -0.018686253 0.010478873 -0.018935752 -395.40507 0 232000 -395.40507 -395.40507 -0.0042359681 -0.0041024352 -0.0045379832 -0.0040674858 -395.40507 0 232053 -395.40507 -395.40507 0.00013111599 0.00013192154 0.00012120776 0.00014021868 -395.40507 0 Loop time of 0.720053 on 1 procs for 803 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 = -395.403140654 -395.405071698 -395.405071698 Force two-norm initial, final = 0.662647 3.17901e-07 Force max component initial, final = 0.463524 1.68252e-07 Final line search alpha, max atom move = 1 1.68252e-07 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61566 | 0.61566 | 0.61566 | 0.0 | 85.50 Neigh | 0.023438 | 0.023438 | 0.023438 | 0.0 | 3.26 Comm | 0.020934 | 0.020934 | 0.020934 | 0.0 | 2.91 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.10 Other | | 0.05916 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 56 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 : 232053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232053 -395.4348 -395.4348 -150.22692 -301.42783 44.886354 -194.1393 -395.4348 0 232100 -395.43525 -395.43525 -24.959815 -23.385796 -49.381388 -2.1122601 -395.43525 0 232200 -395.43529 -395.43529 1.2878709 -0.28569226 4.539072 -0.38976716 -395.43529 0 232300 -395.43529 -395.43529 -0.38030464 -0.76241506 -0.081440629 -0.29705823 -395.43529 0 232400 -395.43529 -395.43529 -0.21619068 -0.59644314 -0.1810384 0.1289095 -395.43529 0 232500 -395.43529 -395.43529 -0.016565991 -0.36573474 -0.01789956 0.33393633 -395.43529 0 232600 -395.43529 -395.43529 -0.0057326349 0.070920384 -0.017251669 -0.070866619 -395.43529 0 232700 -395.43529 -395.43529 0.11067899 0.12084195 0.1933467 0.017848313 -395.43529 0 232800 -395.43529 -395.43529 -0.063867855 -0.079399227 -0.1188089 0.0066045603 -395.43529 0 232900 -395.43529 -395.43529 0.0011960972 -0.00023585993 0.0030924519 0.00073169958 -395.43529 0 233000 -395.43529 -395.43529 5.4779445e-05 5.8066298e-05 5.3323947e-05 5.2948088e-05 -395.43529 0 233005 -395.43529 -395.43529 -4.9991333e-06 -4.361942e-06 2.5154757e-05 -3.5790215e-05 -395.43529 0 Loop time of 0.907031 on 1 procs for 952 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 = -395.43480372 -395.43528824 -395.43528824 Force two-norm initial, final = 0.437053 5.70623e-08 Force max component initial, final = 0.361591 4.293e-08 Final line search alpha, max atom move = 1 4.293e-08 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77168 | 0.77168 | 0.77168 | 0.0 | 85.08 Neigh | 0.032973 | 0.032973 | 0.032973 | 0.0 | 3.64 Comm | 0.025949 | 0.025949 | 0.025949 | 0.0 | 2.86 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.10 Other | | 0.07534 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 233005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233005 -395.44308 -395.44308 -4.4603633 -127.28147 96.024916 17.875467 -395.44308 0 233100 -395.44317 -395.44317 -4.5110465 0.70062853 -9.9743074 -4.2594606 -395.44317 0 233200 -395.44317 -395.44317 -0.075696305 -0.20230177 -0.061984737 0.037197591 -395.44317 0 233300 -395.44317 -395.44317 -0.0003341438 0.028612042 -0.01256677 -0.017047704 -395.44317 0 233400 -395.44317 -395.44317 0.0094908894 0.010307336 0.008998753 0.0091665787 -395.44317 0 233500 -395.44317 -395.44317 5.2344625e-07 2.6905188e-07 -5.4293246e-07 1.8442194e-06 -395.44317 0 233600 -395.44317 -395.44317 1.8432273e-09 2.3106063e-08 -2.6144504e-08 8.5681232e-09 -395.44317 0 233635 -395.44317 -395.44317 2.9019708e-08 1.0648978e-08 4.1891141e-08 3.4519006e-08 -395.44317 0 Loop time of 0.547606 on 1 procs for 630 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 = -395.443078304 -395.443168115 -395.443168115 Force two-norm initial, final = 0.194127 6.86028e-11 Force max component initial, final = 0.152656 5.02335e-11 Final line search alpha, max atom move = 1 5.02335e-11 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48107 | 0.48107 | 0.48107 | 0.0 | 87.85 Neigh | 0.0047269 | 0.0047269 | 0.0047269 | 0.0 | 0.86 Comm | 0.015131 | 0.015131 | 0.015131 | 0.0 | 2.76 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.02 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.10 Other | | 0.046 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 233635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233635 -395.41017 -395.41017 182.20204 96.847135 201.66256 248.09643 -395.41017 0 233700 -395.41075 -395.41075 -0.53629352 -1.6371105 -1.8096749 1.8379048 -395.41075 0 233800 -395.41078 -395.41078 -0.032818629 -0.0031107473 0.10730262 -0.20264776 -395.41078 0 233900 -395.41078 -395.41078 0.0044138171 -0.002203543 0.0084411693 0.0070038251 -395.41078 0 234000 -395.41078 -395.41078 0.014093363 0.012444331 0.011994332 0.017841425 -395.41078 0 234100 -395.41078 -395.41078 0.0026958348 0.00424505 -4.7365381e-05 0.0038898198 -395.41078 0 234200 -395.41078 -395.41078 -3.8091512e-05 0.00038904083 4.5925281e-05 -0.00054924064 -395.41078 0 234300 -395.41078 -395.41078 9.5979012e-05 -0.00021397193 1.3554075e-06 0.00050055356 -395.41078 0 234400 -395.41078 -395.41078 -1.7726028e-05 -4.80197e-06 -1.9049509e-05 -2.9326607e-05 -395.41078 0 234500 -395.41078 -395.41078 -3.1599491e-07 -6.9264629e-07 3.746976e-07 -6.3003605e-07 -395.41078 0 234600 -395.41078 -395.41078 3.4833706e-09 4.9564653e-09 -1.2722978e-09 6.7659442e-09 -395.41078 0 234609 -395.41078 -395.41078 -1.7637029e-09 -6.3306135e-09 1.0038871e-09 3.5617855e-11 -395.41078 0 Loop time of 0.886988 on 1 procs for 974 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 = -395.410168714 -395.410777381 -395.410777381 Force two-norm initial, final = 0.406868 9.85889e-12 Force max component initial, final = 0.297553 7.59462e-12 Final line search alpha, max atom move = 1 7.59462e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76246 | 0.76246 | 0.76246 | 0.0 | 85.96 Neigh | 0.024932 | 0.024932 | 0.024932 | 0.0 | 2.81 Comm | 0.025103 | 0.025103 | 0.025103 | 0.0 | 2.83 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.10 Other | | 0.07341 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 59 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 : 234609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234609 -395.3954 -395.3954 129.31593 39.148244 148.28481 200.51473 -395.3954 0 234700 -395.39594 -395.39594 -10.695247 -19.880035 -11.631385 -0.57432078 -395.39594 0 234800 -395.39595 -395.39595 0.3447178 0.059561554 0.73620492 0.23838693 -395.39595 0 234900 -395.39595 -395.39595 0.57941471 -0.033206667 0.79259671 0.97885408 -395.39595 0 235000 -395.39595 -395.39595 -0.11040301 -0.030743686 -0.11616625 -0.18429911 -395.39595 0 235100 -395.39595 -395.39595 -0.15034675 -0.20249552 -0.11961734 -0.1289274 -395.39595 0 235200 -395.39595 -395.39595 0.047106214 -0.074251789 -0.0041455304 0.21971596 -395.39595 0 235300 -395.39595 -395.39595 0.044421968 0.028305541 0.11519363 -0.010233265 -395.39595 0 235400 -395.39595 -395.39595 -0.0070492586 -0.0057836299 -0.0074055126 -0.0079586333 -395.39595 0 235500 -395.39595 -395.39595 -0.0074481608 -0.010372622 -0.006706045 -0.0052658157 -395.39595 0 235600 -395.39595 -395.39595 -0.0041960659 -0.0052819848 0.0012408448 -0.0085470577 -395.39595 0 235700 -395.39595 -395.39595 -0.0058438593 -0.0057394015 -0.0059962306 -0.0057959459 -395.39595 0 235800 -395.39595 -395.39595 8.2880745e-05 9.3584003e-06 1.0314104e-05 0.00022896973 -395.39595 0 235900 -395.39595 -395.39595 3.5052593e-06 4.0744749e-06 2.623061e-06 3.818242e-06 -395.39595 0 236000 -395.39595 -395.39595 3.5486451e-10 -1.3898896e-09 -1.7479138e-09 4.2023969e-09 -395.39595 0 236080 -395.39595 -395.39595 1.5498841e-10 -2.4737074e-09 -3.0767593e-09 6.015432e-09 -395.39595 0 Loop time of 1.31717 on 1 procs for 1471 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 = -395.395402302 -395.395950056 -395.395950056 Force two-norm initial, final = 0.311973 1.02997e-11 Force max component initial, final = 0.240538 7.21627e-12 Final line search alpha, max atom move = 1 7.21627e-12 Iterations, force evaluations = 1471 2942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 87.20 Neigh | 0.017295 | 0.017295 | 0.017295 | 0.0 | 1.31 Comm | 0.037851 | 0.037851 | 0.037851 | 0.0 | 2.87 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.02 Modify | 0.0013304 | 0.0013304 | 0.0013304 | 0.0 | 0.10 Other | | 0.1119 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 236080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236080 -395.36013 -395.36013 179.17878 102.11566 162.4725 272.94817 -395.36013 0 236100 -395.36086 -395.36086 -61.478263 -84.172608 -68.323798 -31.938383 -395.36086 0 236200 -395.36094 -395.36094 -3.3180469 -6.621944 -13.45021 10.118013 -395.36094 0 236300 -395.36094 -395.36094 -0.51242359 -0.48621303 -1.2903026 0.23924486 -395.36094 0 236400 -395.36094 -395.36094 -0.0059585006 -0.05043103 -0.071875434 0.10443096 -395.36094 0 236500 -395.36094 -395.36094 0.0027496415 0.0068262646 -0.00043875906 0.0018614189 -395.36094 0 236600 -395.36094 -395.36094 0.00024818373 0.00050678481 0.00032318541 -8.5419018e-05 -395.36094 0 236700 -395.36094 -395.36094 8.9948146e-06 2.3880129e-05 -1.0897061e-05 1.4001376e-05 -395.36094 0 236800 -395.36094 -395.36094 8.8863468e-09 1.3241328e-07 -4.9650634e-07 3.9075211e-07 -395.36094 0 236900 -395.36094 -395.36094 4.2097509e-08 5.5184955e-08 2.735304e-08 4.3754531e-08 -395.36094 0 237000 -395.36094 -395.36094 1.857206e-10 -4.983897e-10 -2.2335889e-09 3.2891404e-09 -395.36094 0 237066 -395.36094 -395.36094 -1.8923763e-11 -4.4834734e-10 -1.3997734e-09 1.7913495e-09 -395.36094 0 Loop time of 0.867294 on 1 procs for 986 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 = -395.360129713 -395.360940713 -395.360940713 Force two-norm initial, final = 0.409949 3.25374e-12 Force max component initial, final = 0.327476 2.14929e-12 Final line search alpha, max atom move = 1 2.14929e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75068 | 0.75068 | 0.75068 | 0.0 | 86.55 Neigh | 0.019866 | 0.019866 | 0.019866 | 0.0 | 2.29 Comm | 0.02385 | 0.02385 | 0.02385 | 0.0 | 2.75 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.10 Other | | 0.07185 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 237066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237066 -395.30863 -395.30863 207.89519 126.45483 156.98277 340.24798 -395.30863 0 237100 -395.30976 -395.30976 2.8907247 5.2289804 0.37386602 3.0693276 -395.30976 0 237200 -395.30985 -395.30985 -4.956971 -2.7700451 -6.7281074 -5.3727606 -395.30985 0 237300 -395.30985 -395.30985 0.72104086 1.0057302 0.96711279 0.19027962 -395.30985 0 237400 -395.30985 -395.30985 0.33326426 0.13490162 0.27686887 0.5880223 -395.30985 0 237500 -395.30985 -395.30985 -0.15468036 -0.10281331 -0.15838111 -0.20284667 -395.30985 0 237600 -395.30985 -395.30985 -0.11357951 -0.054143235 -0.21554786 -0.071047426 -395.30985 0 237700 -395.30985 -395.30985 -0.059145588 0.084351918 -0.13079344 -0.13099524 -395.30985 0 237800 -395.30985 -395.30985 -0.018417794 -0.016036569 -0.023049548 -0.016167265 -395.30985 0 237900 -395.30985 -395.30985 0.0004243906 0.0025098083 0.0014741677 -0.0027108042 -395.30985 0 237968 -395.30985 -395.30985 0.00034384746 0.00050388283 -0.00019957455 0.00072723409 -395.30985 0 Loop time of 0.82554 on 1 procs for 902 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 = -395.308631516 -395.30984849 -395.30984849 Force two-norm initial, final = 0.485554 1.60362e-06 Force max component initial, final = 0.408301 8.72705e-07 Final line search alpha, max atom move = 1 8.72705e-07 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70762 | 0.70762 | 0.70762 | 0.0 | 85.72 Neigh | 0.025805 | 0.025805 | 0.025805 | 0.0 | 3.13 Comm | 0.023819 | 0.023819 | 0.023819 | 0.0 | 2.89 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.10 Other | | 0.06732 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 237968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237968 -395.25061 -395.25061 241.77417 163.82944 139.41807 422.07499 -395.25061 0 238000 -395.25246 -395.25246 -7.3746443 -6.4934649 -5.5057205 -10.124747 -395.25246 0 238100 -395.25261 -395.25261 2.9850218 3.4316853 3.5642411 1.959139 -395.25261 0 238200 -395.25261 -395.25261 -0.44975686 0.27064573 -0.40046778 -1.2194485 -395.25261 0 238300 -395.25261 -395.25261 -0.32631803 -0.18059288 0.080802901 -0.87916412 -395.25261 0 238400 -395.25261 -395.25261 0.032665658 0.018091731 0.10033545 -0.020430202 -395.25261 0 238500 -395.25261 -395.25261 -0.0028772062 0.0072887416 0.0068009095 -0.02272127 -395.25261 0 238600 -395.25261 -395.25261 -0.0091277475 -0.019446463 0.00095861451 -0.0088953937 -395.25261 0 238700 -395.25261 -395.25261 5.286098e-05 0.0015955537 -0.00088919658 -0.00054777417 -395.25261 0 238800 -395.25261 -395.25261 3.2042079e-06 1.6845927e-06 7.9506774e-06 -2.2646495e-08 -395.25261 0 238900 -395.25261 -395.25261 -2.725232e-07 -1.9069378e-07 -3.6637215e-07 -2.6050369e-07 -395.25261 0 238971 -395.25261 -395.25261 7.6148178e-10 8.2105384e-10 6.7705831e-10 7.8633319e-10 -395.25261 0 Loop time of 0.972519 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.250607147 -395.252610375 -395.252610375 Force two-norm initial, final = 0.58265 2.08783e-12 Force max component initial, final = 0.506618 9.85734e-13 Final line search alpha, max atom move = 1 9.85734e-13 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82957 | 0.82957 | 0.82957 | 0.0 | 85.30 Neigh | 0.033509 | 0.033509 | 0.033509 | 0.0 | 3.45 Comm | 0.027227 | 0.027227 | 0.027227 | 0.0 | 2.80 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.10 Other | | 0.08102 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 76 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 : 238971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238971 -395.19639 -395.19639 195.59255 117.44042 111.51891 357.81832 -395.19639 0 239000 -395.19768 -395.19768 7.6359893 7.868633 11.45826 3.5810744 -395.19768 0 239100 -395.19778 -395.19778 1.0511102 2.8412088 0.95789131 -0.64576961 -395.19778 0 239200 -395.19778 -395.19778 -0.84936487 -0.39779362 -0.96477832 -1.1855227 -395.19778 0 239300 -395.19778 -395.19778 -0.042075585 0.023651641 -0.077431408 -0.072446988 -395.19778 0 239400 -395.19778 -395.19778 0.00026366498 0.03203949 -0.061264192 0.030015697 -395.19778 0 239500 -395.19778 -395.19778 -0.00046115337 -0.00037270591 2.3489253e-05 -0.0010342434 -395.19778 0 239600 -395.19778 -395.19778 5.1873504e-06 1.866703e-05 3.3797961e-05 -3.6902939e-05 -395.19778 0 239700 -395.19778 -395.19778 -8.010656e-09 3.1996688e-07 -3.5262176e-07 8.6229107e-09 -395.19778 0 239800 -395.19778 -395.19778 3.7558562e-09 2.9941685e-09 2.4802111e-09 5.7931889e-09 -395.19778 0 239801 -395.19778 -395.19778 -5.7044908e-09 -7.4043713e-09 -4.4911625e-09 -5.2179386e-09 -395.19778 0 Loop time of 0.833868 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 = -395.196386416 -395.197778883 -395.197778883 Force two-norm initial, final = 0.483038 1.54258e-11 Force max component initial, final = 0.429622 8.89192e-12 Final line search alpha, max atom move = 1 8.89192e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71413 | 0.71413 | 0.71413 | 0.0 | 85.64 Neigh | 0.025142 | 0.025142 | 0.025142 | 0.0 | 3.02 Comm | 0.023135 | 0.023135 | 0.023135 | 0.0 | 2.77 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.07043 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 239801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239801 -395.14706 -395.14706 127.47516 43.118858 86.414387 252.89224 -395.14706 0 239900 -395.14768 -395.14768 -13.901208 -15.728991 0.97424332 -26.948876 -395.14768 0 240000 -395.14768 -395.14768 -0.38522736 -0.038409733 -0.23832714 -0.8789452 -395.14768 0 240100 -395.14769 -395.14769 0.042324327 0.03684054 0.037269863 0.052862578 -395.14769 0 240200 -395.14769 -395.14769 -0.0064016891 -0.0089862167 -0.0094412887 -0.00077756198 -395.14769 0 240300 -395.14769 -395.14769 -0.0099059436 -0.014607835 -0.006395402 -0.0087145941 -395.14769 0 240400 -395.14769 -395.14769 -0.0029335264 0.0017663831 -0.0051374759 -0.0054294863 -395.14769 0 240500 -395.14769 -395.14769 -0.014517375 0.0013337071 -0.03754783 -0.0073380024 -395.14769 0 240600 -395.14769 -395.14769 0.00057846292 0.00062457383 0.00030650699 0.00080430795 -395.14769 0 240700 -395.14769 -395.14769 1.4730534e-06 4.989997e-06 -2.7767716e-06 2.2059347e-06 -395.14769 0 240800 -395.14769 -395.14769 1.4956697e-07 6.3048291e-07 4.8452882e-07 -6.6631083e-07 -395.14769 0 240900 -395.14769 -395.14769 6.864498e-08 7.6384534e-08 5.7617972e-08 7.1932433e-08 -395.14769 0 241000 -395.14769 -395.14769 1.4834355e-08 1.8497036e-08 -1.7003785e-09 2.7706408e-08 -395.14769 0 241024 -395.14769 -395.14769 1.0120839e-08 1.8150925e-08 -2.5920945e-09 1.4803686e-08 -395.14769 0 Loop time of 1.16323 on 1 procs for 1223 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.147063513 -395.147685188 -395.147685188 Force two-norm initial, final = 0.33175 2.89084e-11 Force max component initial, final = 0.303717 2.18025e-11 Final line search alpha, max atom move = 1 2.18025e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0084 | 1.0084 | 1.0084 | 0.0 | 86.69 Neigh | 0.025147 | 0.025147 | 0.025147 | 0.0 | 2.16 Comm | 0.03163 | 0.03163 | 0.03163 | 0.0 | 2.72 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.09 Other | | 0.09672 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241024 -395.10544 -395.10544 93.791913 13.694119 68.10822 199.5734 -395.10544 0 241100 -395.10577 -395.10577 11.552724 8.2461194 8.2741513 18.1379 -395.10577 0 241200 -395.10578 -395.10578 -0.41456204 -0.60934437 -0.1228061 -0.51153564 -395.10578 0 241300 -395.10578 -395.10578 0.057403563 -0.04856953 0.10720743 0.11357279 -395.10578 0 241400 -395.10578 -395.10578 -0.014225572 -0.014152852 -0.02213493 -0.0063889357 -395.10578 0 241500 -395.10578 -395.10578 -0.0024049655 -0.00062717926 -0.00041508967 -0.0061726277 -395.10578 0 241553 -395.10578 -395.10578 0.00017424121 0.00013152735 0.00058980297 -0.0001986067 -395.10578 0 Loop time of 0.534086 on 1 procs for 529 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 = -395.105436148 -395.105776859 -395.105776859 Force two-norm initial, final = 0.257737 8.31169e-07 Force max component initial, final = 0.239723 7.08564e-07 Final line search alpha, max atom move = 1 7.08564e-07 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45172 | 0.45172 | 0.45172 | 0.0 | 84.58 Neigh | 0.022771 | 0.022771 | 0.022771 | 0.0 | 4.26 Comm | 0.014965 | 0.014965 | 0.014965 | 0.0 | 2.80 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.10 Other | | 0.044 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 241553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241553 -395.07553 -395.07553 65.674701 1.6189796 38.223887 157.18124 -395.07553 0 241600 -395.07569 -395.07569 -1.4769159 6.273337 -6.8397472 -3.8643375 -395.07569 0 241700 -395.07571 -395.07571 1.215045 0.8472196 1.4997756 1.2981397 -395.07571 0 241800 -395.07571 -395.07571 -0.45093011 -0.18530251 -0.36182406 -0.80566376 -395.07571 0 241900 -395.07571 -395.07571 -0.17005468 -0.34202557 -0.024341725 -0.14379675 -395.07571 0 242000 -395.07571 -395.07571 0.011272436 0.011426665 0.006652981 0.015737661 -395.07571 0 242100 -395.07571 -395.07571 -0.00012976302 -0.0001387804 -5.3121214e-05 -0.00019738743 -395.07571 0 242200 -395.07571 -395.07571 2.976554e-05 4.0888296e-05 3.1951248e-05 1.6457075e-05 -395.07571 0 242300 -395.07571 -395.07571 5.9976956e-06 8.7434684e-06 -1.3038273e-06 1.0553446e-05 -395.07571 0 242400 -395.07571 -395.07571 3.0810093e-06 3.6086552e-06 -6.3203088e-07 6.2664035e-06 -395.07571 0 242500 -395.07571 -395.07571 5.9036015e-07 6.3990929e-07 2.3471626e-08 1.1076995e-06 -395.07571 0 242600 -395.07571 -395.07571 4.3172622e-08 1.7854456e-07 -7.5965875e-08 2.6939184e-08 -395.07571 0 242700 -395.07571 -395.07571 1.2087772e-09 -1.6997402e-10 4.9988998e-09 -1.2025943e-09 -395.07571 0 242800 -395.07571 -395.07571 1.0935341e-10 -3.9635325e-11 6.0587499e-10 -2.3817943e-10 -395.07571 0 242804 -395.07571 -395.07571 -5.805731e-09 -9.3519671e-09 -3.4487475e-09 -4.6164783e-09 -395.07571 0 Loop time of 1.23437 on 1 procs for 1251 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075534313 -395.075709252 -395.075709252 Force two-norm initial, final = 0.196227 1.32531e-11 Force max component initial, final = 0.188827 1.12362e-11 Final line search alpha, max atom move = 1 1.12362e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0778 | 1.0778 | 1.0778 | 0.0 | 87.32 Neigh | 0.017529 | 0.017529 | 0.017529 | 0.0 | 1.42 Comm | 0.033724 | 0.033724 | 0.033724 | 0.0 | 2.73 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.02 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.10 Other | | 0.1038 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 242804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242804 -395.05989 -395.05989 31.741246 -9.2356307 -4.1767574 108.63612 -395.05989 0 242900 -395.05995 -395.05995 0.4616662 0.8966544 -0.8215046 1.3098488 -395.05995 0 243000 -395.05995 -395.05995 0.19381034 0.38340515 -0.020518954 0.21854484 -395.05995 0 243100 -395.05995 -395.05995 -0.1813364 -0.4071553 -0.11501294 -0.021840956 -395.05995 0 243200 -395.05995 -395.05995 0.11062144 0.15836665 0.12182254 0.051675145 -395.05995 0 243300 -395.05995 -395.05995 0.010839478 0.016659315 0.008114551 0.0077445682 -395.05995 0 243400 -395.05995 -395.05995 0.018111003 0.017926152 0.020677516 0.015729342 -395.05995 0 243500 -395.05995 -395.05995 0.00054071242 -0.0005203403 0.00092692084 0.0012155567 -395.05995 0 243600 -395.05995 -395.05995 -3.8378886e-07 -2.2897273e-06 2.3238035e-06 -1.1854427e-06 -395.05995 0 243700 -395.05995 -395.05995 -1.6501281e-09 -1.3239572e-09 -2.0287525e-09 -1.5976746e-09 -395.05995 0 243750 -395.05995 -395.05995 3.7988257e-09 4.5927544e-09 2.9085421e-09 3.8951806e-09 -395.05995 0 Loop time of 0.964859 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.059887917 -395.059953454 -395.059953454 Force two-norm initial, final = 0.131772 8.93738e-12 Force max component initial, final = 0.130521 5.5184e-12 Final line search alpha, max atom move = 1 5.5184e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8347 | 0.8347 | 0.8347 | 0.0 | 86.51 Neigh | 0.020575 | 0.020575 | 0.020575 | 0.0 | 2.13 Comm | 0.026281 | 0.026281 | 0.026281 | 0.0 | 2.72 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.11 Other | | 0.08208 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 44 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 : 243750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243750 -395.05901 -395.05901 -2.7128142 -21.331216 -38.55454 51.747314 -395.05901 0 243800 -395.05905 -395.05905 -0.1252853 -0.70194779 1.0260119 -0.69991999 -395.05905 0 243900 -395.05905 -395.05905 -0.10601633 -0.07987407 -0.085417234 -0.15275769 -395.05905 0 244000 -395.05905 -395.05905 -0.20921114 -0.32667951 -0.24933774 -0.051616179 -395.05905 0 244100 -395.05905 -395.05905 -0.013408017 -0.12889283 0.059653922 0.029014855 -395.05905 0 244200 -395.05905 -395.05905 0.004204534 0.008332376 0.0079516865 -0.0036704605 -395.05905 0 244300 -395.05905 -395.05905 0.012289298 0.011793914 0.021599025 0.0034749562 -395.05905 0 244400 -395.05905 -395.05905 0.0025846472 0.0013456816 0.0089099942 -0.0025017342 -395.05905 0 244500 -395.05905 -395.05905 -5.5058245e-05 -0.00084279011 -0.00045712111 0.0011347365 -395.05905 0 244600 -395.05905 -395.05905 -1.1663165e-06 -1.3807566e-06 -8.0842318e-07 -1.3097697e-06 -395.05905 0 244700 -395.05905 -395.05905 -7.2649141e-09 -7.2529039e-09 -8.5821277e-09 -5.9597107e-09 -395.05905 0 244736 -395.05905 -395.05905 -7.7392207e-10 -4.8345786e-10 -4.4632314e-09 2.624923e-09 -395.05905 0 Loop time of 0.936205 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.059006047 -395.059050769 -395.059050769 Force two-norm initial, final = 0.0844158 6.62773e-12 Force max component initial, final = 0.0621749 5.36287e-12 Final line search alpha, max atom move = 1 5.36287e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82694 | 0.82694 | 0.82694 | 0.0 | 88.33 Neigh | 0.0044422 | 0.0044422 | 0.0044422 | 0.0 | 0.47 Comm | 0.024525 | 0.024525 | 0.024525 | 0.0 | 2.62 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00094295 | 0.00094295 | 0.00094295 | 0.0 | 0.10 Other | | 0.07914 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 244736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244736 -395.07145 -395.07145 -43.413228 -46.725037 -60.795937 -22.718709 -395.07145 0 244800 -395.0716 -395.0716 4.8556857 2.7000629 4.5015891 7.365405 -395.0716 0 244900 -395.0716 -395.0716 0.98845191 1.8186548 0.52527681 0.6214241 -395.0716 0 245000 -395.0716 -395.0716 1.3408043 1.8576732 1.0021065 1.1626334 -395.0716 0 245100 -395.0716 -395.0716 -0.0020606451 0.3648098 -0.19704244 -0.1739493 -395.0716 0 245200 -395.0716 -395.0716 -0.11824336 0.060393294 -0.19691917 -0.2182042 -395.0716 0 245300 -395.0716 -395.0716 -0.12013007 0.043503583 -0.10084054 -0.30305326 -395.0716 0 245400 -395.0716 -395.0716 -0.048206277 0.015534424 -0.095969966 -0.064183288 -395.0716 0 245406 -395.0716 -395.0716 -0.042778021 0.013005623 -0.095878514 -0.045461172 -395.0716 0 Loop time of 0.630194 on 1 procs for 670 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.071449861 -395.071600799 -395.071600799 Force two-norm initial, final = 0.104236 0.00013867 Force max component initial, final = 0.0730464 0.000115193 Final line search alpha, max atom move = 1 0.000115193 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54718 | 0.54718 | 0.54718 | 0.0 | 86.83 Neigh | 0.013185 | 0.013185 | 0.013185 | 0.0 | 2.09 Comm | 0.017034 | 0.017034 | 0.017034 | 0.0 | 2.70 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.10 Other | | 0.05203 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 245406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245406 -395.09425 -395.09425 -109.36066 -104.48727 -91.814318 -131.78039 -395.09425 0 245500 -395.09482 -395.09482 0.61463057 -0.80702976 2.7731896 -0.12226811 -395.09482 0 245600 -395.09482 -395.09482 -0.12623843 1.2750461 -2.0834784 0.42971694 -395.09482 0 245700 -395.09482 -395.09482 0.022291699 -0.0054918139 -0.063935235 0.13630215 -395.09482 0 245800 -395.09482 -395.09482 -0.053242313 -0.030635764 -0.074978253 -0.054112921 -395.09482 0 245900 -395.09482 -395.09482 -0.012091931 -0.0078724682 -0.013714244 -0.014689081 -395.09482 0 246000 -395.09482 -395.09482 -0.0090845375 -0.0098959714 -0.015482771 -0.0018748705 -395.09482 0 246100 -395.09482 -395.09482 -0.0053415496 -0.001431331 -0.014965535 0.00037221717 -395.09482 0 246200 -395.09482 -395.09482 3.3903466e-05 7.6160658e-05 -5.8091019e-05 8.3640758e-05 -395.09482 0 246300 -395.09482 -395.09482 -1.1410394e-06 -1.2234919e-06 -9.9449361e-07 -1.2051328e-06 -395.09482 0 246359 -395.09482 -395.09482 4.1229187e-10 3.247191e-09 1.4946005e-08 -1.695632e-08 -395.09482 0 Loop time of 0.872539 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094253606 -395.094821695 -395.094821695 Force two-norm initial, final = 0.240426 9.17824e-11 Force max component initial, final = 0.158322 2.17338e-11 Final line search alpha, max atom move = 1 2.17338e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75934 | 0.75934 | 0.75934 | 0.0 | 87.03 Neigh | 0.017494 | 0.017494 | 0.017494 | 0.0 | 2.01 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 2.71 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.02 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.10 Other | | 0.07099 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 246359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246359 -395.12507 -395.12507 -198.12975 -186.27801 -130.1638 -277.94744 -395.12507 0 246400 -395.1266 -395.1266 28.467062 44.414568 8.3660097 32.620608 -395.1266 0 246500 -395.12671 -395.12671 2.1319246 1.220114 -0.58217567 5.7578355 -395.12671 0 246600 -395.12672 -395.12672 -3.120773 -2.4717992 -4.1069197 -2.7836001 -395.12672 0 246700 -395.12672 -395.12672 0.19142895 -0.18986273 0.55897647 0.20517312 -395.12672 0 246800 -395.12672 -395.12672 0.04690372 0.032056419 0.06988677 0.038767972 -395.12672 0 246900 -395.12672 -395.12672 0.048615414 0.065352345 0.059080732 0.021413166 -395.12672 0 247000 -395.12672 -395.12672 -0.00099013902 -0.002988848 0.0055092392 -0.0054908082 -395.12672 0 247100 -395.12672 -395.12672 -0.00052861178 0.0011907989 0.0012684879 -0.0040451222 -395.12672 0 247172 -395.12672 -395.12672 -5.3153558e-05 -0.00027035127 -0.00016041087 0.00027130147 -395.12672 0 Loop time of 0.787667 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 = -395.12507167 -395.126717254 -395.126717254 Force two-norm initial, final = 0.445452 5.11333e-07 Force max component initial, final = 0.333867 3.25856e-07 Final line search alpha, max atom move = 1 3.25856e-07 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66012 | 0.66012 | 0.66012 | 0.0 | 83.81 Neigh | 0.042805 | 0.042805 | 0.042805 | 0.0 | 5.43 Comm | 0.0223 | 0.0223 | 0.0223 | 0.0 | 2.83 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.10 Other | | 0.06145 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 106 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 : 247172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247172 -395.16167 -395.16167 -213.34853 -173.65453 -162.46489 -303.92618 -395.16167 0 247200 -395.16309 -395.16309 11.08874 1.8833929 32.326113 -0.94328556 -395.16309 0 247300 -395.16321 -395.16321 0.76575577 0.55919942 0.49458673 1.2434811 -395.16321 0 247400 -395.16322 -395.16322 -0.25555572 -0.25007587 -0.27495109 -0.24164019 -395.16322 0 247500 -395.16322 -395.16322 -0.093069964 -0.053496487 -0.089657562 -0.13605584 -395.16322 0 247600 -395.16322 -395.16322 0.038653777 0.057189585 0.039651617 0.019120129 -395.16322 0 247700 -395.16322 -395.16322 0.0016234373 0.0036426383 0.0031656032 -0.0019379297 -395.16322 0 247800 -395.16322 -395.16322 0.024355879 0.0072234692 0.04041346 0.025430709 -395.16322 0 247900 -395.16322 -395.16322 0.0053265323 0.0045031182 0.0056372801 0.0058391986 -395.16322 0 248000 -395.16322 -395.16322 2.8908233e-07 -4.2619507e-07 -1.0119308e-06 2.3053729e-06 -395.16322 0 248002 -395.16322 -395.16322 3.8716696e-05 4.0272432e-05 4.0281598e-05 3.5596059e-05 -395.16322 0 Loop time of 0.838731 on 1 procs for 830 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161668515 -395.163216305 -395.163216305 Force two-norm initial, final = 0.477181 8.07331e-08 Force max component initial, final = 0.364952 4.83547e-08 Final line search alpha, max atom move = 1 4.83547e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71747 | 0.71747 | 0.71747 | 0.0 | 85.54 Neigh | 0.028392 | 0.028392 | 0.028392 | 0.0 | 3.39 Comm | 0.023004 | 0.023004 | 0.023004 | 0.0 | 2.74 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.10 Other | | 0.06887 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 248002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248002 -395.19286 -395.19286 -169.89469 -101.90566 -177.98214 -229.79629 -395.19286 0 248100 -395.19365 -395.19365 0.62145532 15.649451 6.8959383 -20.681023 -395.19365 0 248200 -395.19366 -395.19366 -0.10065088 -0.36076097 0.4753326 -0.41652426 -395.19366 0 248300 -395.19366 -395.19366 -0.10538257 -0.15961998 -0.095834052 -0.060693676 -395.19366 0 248395 -395.19366 -395.19366 -0.01106674 -0.0078043779 -0.027446981 0.0020511397 -395.19366 0 Loop time of 0.435731 on 1 procs for 393 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 = -395.19286107 -395.193660483 -395.193660483 Force two-norm initial, final = 0.37912 4.64057e-05 Force max component initial, final = 0.275852 3.29434e-05 Final line search alpha, max atom move = 1 3.29434e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36193 | 0.36193 | 0.36193 | 0.0 | 83.06 Neigh | 0.024815 | 0.024815 | 0.024815 | 0.0 | 5.69 Comm | 0.012338 | 0.012338 | 0.012338 | 0.0 | 2.83 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.09 Other | | 0.03618 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 248395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248395 -395.21071 -395.21071 -131.085 -35.977948 -171.53561 -185.74144 -395.21071 0 248400 -395.21105 -395.21105 -72.77536 -113.67448 77.519939 -182.17154 -395.21105 0 248500 -395.21124 -395.21124 1.453012 1.6150253 -0.33280475 3.0768156 -395.21124 0 248600 -395.21124 -395.21124 0.27729235 0.037139094 0.057934429 0.73680352 -395.21124 0 248700 -395.21124 -395.21124 -0.035663676 -0.27494815 0.20159368 -0.033636567 -395.21124 0 248800 -395.21124 -395.21124 0.13421423 0.31162265 0.029496242 0.061523787 -395.21124 0 248900 -395.21124 -395.21124 0.014920776 0.043822851 -0.00565864 0.006598116 -395.21124 0 249000 -395.21124 -395.21124 0.01476868 0.061949966 -0.027518705 0.0098747804 -395.21124 0 249100 -395.21124 -395.21124 -0.0069662145 -0.0042936534 -0.0015914681 -0.015013522 -395.21124 0 249200 -395.21124 -395.21124 -0.0012180091 -0.0011988295 -0.001350739 -0.0011044586 -395.21124 0 249247 -395.21124 -395.21124 1.618409e-05 0.00013340747 4.5439469e-06 -8.9399147e-05 -395.21124 0 Loop time of 0.841159 on 1 procs for 852 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.210706026 -395.211240414 -395.211240414 Force two-norm initial, final = 0.313561 8.04376e-07 Force max component initial, final = 0.222916 1.60064e-07 Final line search alpha, max atom move = 1 1.60064e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72961 | 0.72961 | 0.72961 | 0.0 | 86.74 Neigh | 0.017844 | 0.017844 | 0.017844 | 0.0 | 2.12 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 2.70 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.10 Other | | 0.0699 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 249247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249247 -395.21403 -395.21403 -53.846492 85.5312 -138.48746 -108.58322 -395.21403 0 249300 -395.21425 -395.21425 -1.4620585 -3.0032671 -0.63442659 -0.74848184 -395.21425 0 249400 -395.21426 -395.21426 -0.90928677 -0.94509214 0.34271323 -2.1254814 -395.21426 0 249500 -395.21426 -395.21426 -1.1314461 -2.516076 -1.459766 0.5815038 -395.21426 0 249600 -395.21426 -395.21426 4.8259172 3.7849604 5.6362922 5.0564991 -395.21426 0 249700 -395.21426 -395.21426 0.19259655 -0.012077521 0.067211348 0.52265581 -395.21426 0 249800 -395.21426 -395.21426 -0.095786555 -0.017942731 -0.18418246 -0.085234473 -395.21426 0 249900 -395.21426 -395.21426 -0.0074945268 -0.032661469 0.032314079 -0.02213619 -395.21426 0 250000 -395.21426 -395.21426 -0.015707448 -0.12465785 0.030370639 0.047164865 -395.21426 0 250100 -395.21426 -395.21426 0.0044604897 0.002517634 0.0029933521 0.0078704829 -395.21426 0 250200 -395.21426 -395.21426 -0.00019452241 0.00032751779 0.00035882877 -0.0012699138 -395.21426 0 250300 -395.21426 -395.21426 1.0096294e-05 -1.8849258e-05 3.2448814e-05 1.6689325e-05 -395.21426 0 250400 -395.21426 -395.21426 -2.0086235e-08 -2.3810549e-07 2.1263027e-08 1.5658375e-07 -395.21426 0 250445 -395.21426 -395.21426 9.3729334e-09 1.2389036e-08 6.8983581e-09 8.8314064e-09 -395.21426 0 Loop time of 1.16512 on 1 procs for 1198 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 = -395.214034777 -395.214262321 -395.214262321 Force two-norm initial, final = 0.23812 2.18679e-11 Force max component initial, final = 0.166174 1.48616e-11 Final line search alpha, max atom move = 1 1.48616e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0295 | 1.0295 | 1.0295 | 0.0 | 88.36 Neigh | 0.011486 | 0.011486 | 0.011486 | 0.0 | 0.99 Comm | 0.029978 | 0.029978 | 0.029978 | 0.0 | 2.57 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.10 Other | | 0.09282 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 250445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250445 -395.20191 -395.20191 67.387919 255.40298 -98.317435 45.078212 -395.20191 0 250500 -395.20205 -395.20205 1.0664821 4.5205629 0.81892792 -2.1400445 -395.20205 0 250600 -395.20205 -395.20205 -0.32970682 -0.30857597 -0.55645705 -0.12408744 -395.20205 0 250700 -395.20205 -395.20205 -0.57214616 -0.11191158 -0.26362087 -1.340906 -395.20205 0 250800 -395.20205 -395.20205 -0.30509831 -0.08952429 -0.38638741 -0.43938324 -395.20205 0 250900 -395.20205 -395.20205 -0.047486372 -0.082591452 -0.061582734 0.0017150692 -395.20205 0 251000 -395.20205 -395.20205 0.0019510515 0.0045020732 -0.0041855251 0.0055366063 -395.20205 0 251100 -395.20205 -395.20205 0.003007363 0.010522875 -0.0045314204 0.0030306348 -395.20205 0 251200 -395.20205 -395.20205 -1.8187612e-05 4.5597027e-06 -2.3451957e-05 -3.5670581e-05 -395.20205 0 251300 -395.20205 -395.20205 -2.3877363e-08 -4.7032298e-08 6.5928979e-08 -9.0528771e-08 -395.20205 0 251396 -395.20205 -395.20205 3.2866719e-09 1.2902335e-09 7.0387803e-09 1.5310019e-09 -395.20205 0 Loop time of 0.873296 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 = -395.201910003 -395.202054346 -395.202054346 Force two-norm initial, final = 0.333697 9.39038e-12 Force max component initial, final = 0.306437 8.44811e-12 Final line search alpha, max atom move = 1 8.44811e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77267 | 0.77267 | 0.77267 | 0.0 | 88.48 Neigh | 0.0056324 | 0.0056324 | 0.0056324 | 0.0 | 0.64 Comm | 0.023002 | 0.023002 | 0.023002 | 0.0 | 2.63 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.10 Other | | 0.07101 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 251396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251396 -395.17394 -395.17394 178.47296 357.06487 -54.425206 232.77923 -395.17394 0 251400 -395.17413 -395.17413 -101.11366 -33.673445 -281.20876 11.541214 -395.17413 0 251500 -395.17502 -395.17502 -5.7145318 -9.7630436 -2.4043925 -4.9761593 -395.17502 0 251600 -395.17503 -395.17503 -2.2859191 -3.4862693 -1.681046 -1.690442 -395.17503 0 251700 -395.17503 -395.17503 0.017836923 -0.014887026 0.058441894 0.0099559018 -395.17503 0 251800 -395.17503 -395.17503 -0.17047295 -0.3198486 -0.083956351 -0.10761391 -395.17503 0 251900 -395.17503 -395.17503 -0.0010802242 -0.0010355951 -0.0017427125 -0.00046236498 -395.17503 0 252000 -395.17503 -395.17503 -0.0016271327 -0.0011123353 0.0062738696 -0.010042932 -395.17503 0 252100 -395.17503 -395.17503 2.4715714e-06 0.00023361588 -0.00019982 -2.6381165e-05 -395.17503 0 252200 -395.17503 -395.17503 -4.2910729e-08 1.3706886e-08 -2.2899036e-07 8.6551286e-08 -395.17503 0 252253 -395.17503 -395.17503 -5.0823897e-09 -6.4950265e-09 -1.6392208e-09 -7.1129216e-09 -395.17503 0 Loop time of 0.889737 on 1 procs for 857 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.173944998 -395.175029103 -395.175029103 Force two-norm initial, final = 0.522756 1.54587e-11 Force max component initial, final = 0.428452 8.53596e-12 Final line search alpha, max atom move = 1 8.53596e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75659 | 0.75659 | 0.75659 | 0.0 | 85.04 Neigh | 0.033152 | 0.033152 | 0.033152 | 0.0 | 3.73 Comm | 0.024788 | 0.024788 | 0.024788 | 0.0 | 2.79 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.03 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.10 Other | | 0.07407 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 70 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 : 252253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252253 -395.13517 -395.13517 245.97844 366.69384 -3.1439866 374.38547 -395.13517 0 252300 -395.13766 -395.13766 -10.697923 -21.942348 28.70042 -38.851841 -395.13766 0 252400 -395.13777 -395.13777 3.0896697 1.6791184 4.0870924 3.5027982 -395.13777 0 252500 -395.13777 -395.13777 0.33581769 0.85897926 -0.14870693 0.29718073 -395.13777 0 252600 -395.13777 -395.13777 -0.06521006 -0.31357989 0.090741069 0.027208639 -395.13777 0 252700 -395.13777 -395.13777 -0.1279142 -0.14648566 -0.075756939 -0.1615 -395.13777 0 252800 -395.13777 -395.13777 -0.0034487536 -0.0025408007 -0.0043419741 -0.0034634859 -395.13777 0 252865 -395.13777 -395.13777 0.020928597 0.0068198999 0.024047559 0.031918331 -395.13777 0 Loop time of 0.617238 on 1 procs for 612 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135168295 -395.137774228 -395.137774228 Force two-norm initial, final = 0.644147 4.90869e-05 Force max component initial, final = 0.449366 3.83147e-05 Final line search alpha, max atom move = 1 3.83147e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51445 | 0.51445 | 0.51445 | 0.0 | 83.35 Neigh | 0.035813 | 0.035813 | 0.035813 | 0.0 | 5.80 Comm | 0.017481 | 0.017481 | 0.017481 | 0.0 | 2.83 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.10 Other | | 0.04877 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252865 -395.09077 -395.09077 228.03123 282.77142 19.669538 381.65273 -395.09077 0 252900 -395.09328 -395.09328 46.557147 90.896459 -2.6564466 51.431428 -395.09328 0 253000 -395.09346 -395.09346 0.056854382 6.2890497 5.6456261 -11.764113 -395.09346 0 253100 -395.09347 -395.09347 -0.8191571 -1.5285224 -1.4460216 0.51707271 -395.09347 0 253200 -395.09347 -395.09347 -0.6711483 -1.2707927 -1.2062168 0.46356462 -395.09347 0 253300 -395.09347 -395.09347 0.39704907 0.081777364 0.21786083 0.89150901 -395.09347 0 253400 -395.09347 -395.09347 0.030843414 0.01955327 0.081662489 -0.0086855182 -395.09347 0 253500 -395.09347 -395.09347 0.0018072136 0.015691775 -0.031490758 0.021220623 -395.09347 0 253600 -395.09347 -395.09347 0.036507287 0.03286119 -0.006122912 0.082783583 -395.09347 0 253700 -395.09347 -395.09347 -0.0052386852 -0.0057008967 -0.0053758324 -0.0046393266 -395.09347 0 253800 -395.09347 -395.09347 -8.4313942e-05 -2.3763565e-05 -0.00031235374 8.3175478e-05 -395.09347 0 253900 -395.09347 -395.09347 9.4394595e-07 -7.4264288e-06 1.892517e-06 8.3657497e-06 -395.09347 0 254000 -395.09347 -395.09347 -2.6840106e-08 -2.9066954e-08 6.9786435e-08 -1.212398e-07 -395.09347 0 254100 -395.09347 -395.09347 -1.2705464e-08 -3.0783301e-08 4.3995242e-09 -1.1732615e-08 -395.09347 0 254200 -395.09347 -395.09347 -1.6262885e-10 3.3498462e-09 -5.4887441e-09 1.6510113e-09 -395.09347 0 254204 -395.09347 -395.09347 1.8907738e-09 2.543023e-09 1.3821132e-09 1.7471852e-09 -395.09347 0 Loop time of 1.28695 on 1 procs for 1339 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.090768996 -395.093466751 -395.093466751 Force two-norm initial, final = 0.589537 4.35895e-12 Force max component initial, final = 0.458282 3.05425e-12 Final line search alpha, max atom move = 1 3.05425e-12 Iterations, force evaluations = 1339 2678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1062 | 1.1062 | 1.1062 | 0.0 | 85.96 Neigh | 0.040625 | 0.040625 | 0.040625 | 0.0 | 3.16 Comm | 0.035336 | 0.035336 | 0.035336 | 0.0 | 2.75 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.10 Other | | 0.1032 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 254204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254204 -395.03986 -395.03986 143.1005 80.100884 26.865764 322.33486 -395.03986 0 254300 -395.04198 -395.04198 4.7777303 14.376642 -2.9163005 2.8728495 -395.04198 0 254400 -395.04201 -395.04201 0.50814818 0.37418892 0.26319512 0.88706052 -395.04201 0 254500 -395.04201 -395.04201 -0.48851948 -0.32568643 -0.18170051 -0.95817149 -395.04201 0 254600 -395.04201 -395.04201 0.53833267 0.5758057 0.64859896 0.39059334 -395.04201 0 254700 -395.04201 -395.04201 -0.062004812 -0.18059545 -0.040485003 0.035066016 -395.04201 0 254800 -395.04201 -395.04201 -0.029425275 0.023157258 -0.062225494 -0.049207587 -395.04201 0 254900 -395.04201 -395.04201 -0.0048485997 -0.040885109 0.017619716 0.008719594 -395.04201 0 255000 -395.04201 -395.04201 -0.0054404898 0.025296139 -0.088392751 0.046775142 -395.04201 0 255100 -395.04201 -395.04201 0.020912891 0.05564912 0.015214886 -0.0081253324 -395.04201 0 255200 -395.04201 -395.04201 -0.015953698 -0.028090721 -0.017006983 -0.0027633894 -395.04201 0 255300 -395.04201 -395.04201 -0.00014642917 -0.00013960388 -0.00028190405 -1.7779578e-05 -395.04201 0 255400 -395.04201 -395.04201 4.5400454e-06 2.3176565e-05 -1.5265285e-05 5.7088569e-06 -395.04201 0 255500 -395.04201 -395.04201 1.7457296e-07 3.3669888e-07 -4.72229e-08 2.3424291e-07 -395.04201 0 255600 -395.04201 -395.04201 2.5674954e-09 -1.5686091e-09 -1.6583361e-08 2.5854457e-08 -395.04201 0 255690 -395.04201 -395.04201 -4.6360771e-09 -2.6558182e-09 -7.8341753e-09 -3.4182378e-09 -395.04201 0 Loop time of 1.42483 on 1 procs for 1486 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039863298 -395.042011002 -395.042011002 Force two-norm initial, final = 0.42243 1.18847e-11 Force max component initial, final = 0.387203 9.41342e-12 Final line search alpha, max atom move = 1 9.41342e-12 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2316 | 1.2316 | 1.2316 | 0.0 | 86.44 Neigh | 0.037807 | 0.037807 | 0.037807 | 0.0 | 2.65 Comm | 0.038776 | 0.038776 | 0.038776 | 0.0 | 2.72 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.10 Other | | 0.1149 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 255690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255690 -394.98242 -394.98242 64.151786 -143.91234 41.267636 295.10006 -394.98242 0 255700 -394.98408 -394.98408 90.871784 80.725744 79.707804 112.1818 -394.98408 0 255800 -394.98466 -394.98466 12.708203 8.9770142 13.87332 15.274276 -394.98466 0 255900 -394.98467 -394.98467 1.2067623 -0.089689327 2.2197036 1.4902725 -394.98467 0 256000 -394.98467 -394.98467 -0.053973713 -0.40374952 -0.40991156 0.65173994 -394.98467 0 256091 -394.98467 -394.98467 0.036947028 0.040399659 0.026382386 0.044059037 -394.98467 0 Loop time of 0.411713 on 1 procs for 401 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 = -394.982424675 -394.984665691 -394.984665691 Force two-norm initial, final = 0.419785 9.556e-05 Force max component initial, final = 0.354584 5.29289e-05 Final line search alpha, max atom move = 1 5.29289e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33854 | 0.33854 | 0.33854 | 0.0 | 82.23 Neigh | 0.029321 | 0.029321 | 0.029321 | 0.0 | 7.12 Comm | 0.011973 | 0.011973 | 0.011973 | 0.0 | 2.91 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.02 Modify | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.09 Other | | 0.03141 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 256091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256091 -394.92288 -394.92288 55.043542 -228.71788 60.986221 332.86228 -394.92288 0 256100 -394.92548 -394.92548 -79.516933 -89.932092 -48.026898 -100.59181 -394.92548 0 256200 -394.92599 -394.92599 3.0344081 2.65714 1.0947439 5.3513404 -394.92599 0 256300 -394.92599 -394.92599 0.68779604 0.37143986 0.22513302 1.4668152 -394.92599 0 256400 -394.92599 -394.92599 0.07140812 0.14012859 0.078384738 -0.0042889656 -394.92599 0 256500 -394.92599 -394.92599 0.031365321 0.028395736 0.058614582 0.0070856463 -394.92599 0 256600 -394.92599 -394.92599 0.046345154 0.041152824 0.047033714 0.050848924 -394.92599 0 256700 -394.92599 -394.92599 -0.0024103015 -0.0064168026 -0.0049930281 0.0041789261 -394.92599 0 256800 -394.92599 -394.92599 3.8977979e-06 -1.3465115e-05 -9.7538882e-05 0.00012269739 -394.92599 0 256877 -394.92599 -394.92599 -1.3741585e-07 -2.8280233e-07 -5.6454296e-08 -7.2990923e-08 -394.92599 0 Loop time of 0.751934 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 = -394.922879594 -394.925994412 -394.925994412 Force two-norm initial, final = 0.514559 3.59477e-10 Force max component initial, final = 0.400032 3.401e-10 Final line search alpha, max atom move = 1 3.401e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63957 | 0.63957 | 0.63957 | 0.0 | 85.06 Neigh | 0.032848 | 0.032848 | 0.032848 | 0.0 | 4.37 Comm | 0.020733 | 0.020733 | 0.020733 | 0.0 | 2.76 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.09 Other | | 0.05791 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 256877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256877 -394.86795 -394.86795 79.131766 -145.85099 57.068576 326.17771 -394.86795 0 256900 -394.87059 -394.87059 -14.939018 -55.030253 41.973375 -31.760176 -394.87059 0 257000 -394.87088 -394.87088 -21.453614 -29.811982 -40.437707 5.8888472 -394.87088 0 257100 -394.87089 -394.87089 0.1984988 -0.029225906 -0.21086823 0.83559053 -394.87089 0 257200 -394.87089 -394.87089 0.043479244 0.083976266 0.027208764 0.019252702 -394.87089 0 257300 -394.87089 -394.87089 -0.0028195254 -0.0072524847 0.0050802385 -0.0062863301 -394.87089 0 257400 -394.87089 -394.87089 0.00013334872 -0.0003132345 -0.00024603246 0.00095931313 -394.87089 0 257500 -394.87089 -394.87089 0.00016830916 0.00012069888 0.00024130496 0.00014292364 -394.87089 0 257600 -394.87089 -394.87089 1.2986473e-05 9.9991822e-06 8.4411348e-06 2.0519101e-05 -394.87089 0 257700 -394.87089 -394.87089 -1.803173e-08 -1.3193813e-07 1.0142457e-07 -2.3581635e-08 -394.87089 0 257800 -394.87089 -394.87089 1.8455352e-08 1.4323613e-08 1.5817995e-08 2.5224449e-08 -394.87089 0 257886 -394.87089 -394.87089 -1.8467944e-09 2.306168e-09 -4.1737289e-09 -3.6728222e-09 -394.87089 0 Loop time of 1.01846 on 1 procs for 1009 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867954116 -394.870890266 -394.870890266 Force two-norm initial, final = 0.461681 7.35256e-12 Force max component initial, final = 0.392087 5.01751e-12 Final line search alpha, max atom move = 1 5.01751e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88081 | 0.88081 | 0.88081 | 0.0 | 86.48 Neigh | 0.025481 | 0.025481 | 0.025481 | 0.0 | 2.50 Comm | 0.027652 | 0.027652 | 0.027652 | 0.0 | 2.72 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.00099349 | 0.00099349 | 0.00099349 | 0.0 | 0.10 Other | | 0.08332 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 257886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257886 -394.8189 -394.8189 99.811011 -64.587477 46.408977 317.61153 -394.8189 0 257900 -394.82118 -394.82118 31.631718 48.546584 -16.39373 62.7423 -394.82118 0 258000 -394.82155 -394.82155 9.9500583 16.28936 1.0977883 12.463027 -394.82155 0 258100 -394.82156 -394.82156 0.3834125 0.15106765 0.64684097 0.35232887 -394.82156 0 258200 -394.82156 -394.82156 0.50131826 0.64835702 0.85570049 -0.00010272147 -394.82156 0 258300 -394.82156 -394.82156 -0.013168927 -0.14425027 0.21092674 -0.10618325 -394.82156 0 258400 -394.82156 -394.82156 0.0094825772 0.0076602454 0.010315204 0.010472282 -394.82156 0 258500 -394.82156 -394.82156 -0.00031882271 -0.00049690169 -0.00034826655 -0.0001112999 -394.82156 0 258600 -394.82156 -394.82156 -3.295036e-07 -6.5057277e-06 -9.0232602e-06 1.4540477e-05 -394.82156 0 258700 -394.82156 -394.82156 -4.7902979e-10 3.258059e-09 -6.7376092e-09 2.0424608e-09 -394.82156 0 258771 -394.82156 -394.82156 -3.3590186e-09 -3.4469093e-09 3.1271244e-12 -6.6332736e-09 -394.82156 0 Loop time of 0.854944 on 1 procs for 885 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 = -394.81889825 -394.821556663 -394.821556663 Force two-norm initial, final = 0.420815 9.34384e-12 Force max component initial, final = 0.381882 7.97498e-12 Final line search alpha, max atom move = 1 7.97498e-12 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73412 | 0.73412 | 0.73412 | 0.0 | 85.87 Neigh | 0.028478 | 0.028478 | 0.028478 | 0.0 | 3.33 Comm | 0.023746 | 0.023746 | 0.023746 | 0.0 | 2.78 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00087094 | 0.00087094 | 0.00087094 | 0.0 | 0.10 Other | | 0.06755 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 258771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258771 -394.77672 -394.77672 119.02949 -12.222253 36.361756 332.94898 -394.77672 0 258800 -394.77911 -394.77911 -11.332702 14.215807 -20.164586 -28.049327 -394.77911 0 258900 -394.77929 -394.77929 -1.7437281 -0.933337 -2.2308267 -2.0670206 -394.77929 0 259000 -394.77929 -394.77929 1.1332492 1.603751 0.82515657 0.97083989 -394.77929 0 259100 -394.77929 -394.77929 0.3235173 0.46176701 0.47809639 0.030688495 -394.77929 0 259200 -394.77929 -394.77929 -0.00013003586 -0.011804594 -0.017255904 0.028670391 -394.77929 0 259300 -394.77929 -394.77929 -0.0055865247 0.0001799535 0.0030365071 -0.019976035 -394.77929 0 259400 -394.77929 -394.77929 -0.026516358 -0.01880165 -0.032715771 -0.028031652 -394.77929 0 259500 -394.77929 -394.77929 -0.0057087341 -0.0053844656 -0.0048503567 -0.0068913801 -394.77929 0 259600 -394.77929 -394.77929 -2.6229326e-06 -2.694717e-06 -2.5185208e-06 -2.6555599e-06 -394.77929 0 259700 -394.77929 -394.77929 -3.434095e-08 -3.5261892e-08 -4.5189871e-08 -2.2571088e-08 -394.77929 0 259800 -394.77929 -394.77929 -7.8572509e-09 -2.6742881e-09 -1.1128669e-09 -1.9784598e-08 -394.77929 0 259835 -394.77929 -394.77929 9.6004337e-10 -3.3533081e-10 1.1619016e-09 2.0535594e-09 -394.77929 0 Loop time of 1.04086 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.776720692 -394.779292321 -394.779292321 Force two-norm initial, final = 0.428029 3.57875e-12 Force max component initial, final = 0.400426 2.46963e-12 Final line search alpha, max atom move = 1 2.46963e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88792 | 0.88792 | 0.88792 | 0.0 | 85.31 Neigh | 0.040528 | 0.040528 | 0.040528 | 0.0 | 3.89 Comm | 0.028427 | 0.028427 | 0.028427 | 0.0 | 2.73 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.02 Modify | 0.0010171 | 0.0010171 | 0.0010171 | 0.0 | 0.10 Other | | 0.08277 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 95 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 : 259835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259835 -394.74258 -394.74258 132.17956 22.377499 23.364674 350.79651 -394.74258 0 259900 -394.74494 -394.74494 -9.3669743 12.254311 -5.0885799 -35.266654 -394.74494 0 260000 -394.74497 -394.74497 2.1631315 0.77080376 -2.6523008 8.3708916 -394.74497 0 260100 -394.74498 -394.74498 0.55653476 1.0278492 0.16923459 0.47252054 -394.74498 0 260200 -394.74498 -394.74498 0.17856395 0.14593691 0.1686682 0.22108675 -394.74498 0 260300 -394.74498 -394.74498 -0.018754238 -0.073877135 -0.083998037 0.10161246 -394.74498 0 260400 -394.74498 -394.74498 0.001039447 0.0050004985 0.0079396259 -0.0098217835 -394.74498 0 260500 -394.74498 -394.74498 0.0027442189 0.00060060135 -0.00063791623 0.0082699715 -394.74498 0 260600 -394.74498 -394.74498 -6.8231899e-06 -0.00012613762 -4.8658966e-05 0.00015432702 -394.74498 0 260700 -394.74498 -394.74498 -1.3335767e-07 -1.3317582e-07 -1.3610266e-07 -1.3079454e-07 -394.74498 0 260800 -394.74498 -394.74498 -7.916753e-09 -1.2030665e-09 -2.1458941e-09 -2.0401298e-08 -394.74498 0 260900 -394.74498 -394.74498 3.2842784e-10 2.1444134e-09 -1.0202541e-09 -1.3887584e-10 -394.74498 0 260924 -394.74498 -394.74498 6.0849981e-11 -3.4676009e-10 -2.4127902e-10 7.7058905e-10 -394.74498 0 Loop time of 1.14284 on 1 procs for 1089 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.742577635 -394.744978897 -394.744978897 Force two-norm initial, final = 0.444746 1.30149e-12 Force max component initial, final = 0.422007 9.26973e-13 Final line search alpha, max atom move = 1 9.26973e-13 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98186 | 0.98186 | 0.98186 | 0.0 | 85.91 Neigh | 0.033076 | 0.033076 | 0.033076 | 0.0 | 2.89 Comm | 0.031065 | 0.031065 | 0.031065 | 0.0 | 2.72 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0011487 | 0.0011487 | 0.0011487 | 0.0 | 0.10 Other | | 0.09547 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 260924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260924 -394.71701 -394.71701 133.47903 42.924866 6.833039 350.6792 -394.71701 0 261000 -394.719 -394.719 -0.45468275 -0.7117427 0.2577473 -0.91005284 -394.719 0 261100 -394.71902 -394.71902 -0.088179375 -0.073727718 -0.010080644 -0.18072976 -394.71902 0 261200 -394.71902 -394.71902 0.92312248 1.0327111 1.5367929 0.19986339 -394.71902 0 261300 -394.71902 -394.71902 0.042368461 0.059790299 0.047596582 0.019718502 -394.71902 0 261400 -394.71902 -394.71902 0.004697294 -0.015456491 0.017782054 0.011766319 -394.71902 0 261500 -394.71902 -394.71902 0.003951769 0.0083697672 0.0049726912 -0.0014871513 -394.71902 0 261600 -394.71902 -394.71902 0.00079878919 0.0026121417 -0.00055457464 0.00033880056 -394.71902 0 261700 -394.71902 -394.71902 2.7938869e-06 2.3906449e-06 2.8345068e-06 3.1565091e-06 -394.71902 0 261800 -394.71902 -394.71902 1.0431759e-08 1.2584286e-08 7.1577842e-09 1.1553208e-08 -394.71902 0 261900 -394.71902 -394.71902 3.6827969e-09 8.9724263e-10 -2.0313642e-09 1.2182512e-08 -394.71902 0 261967 -394.71902 -394.71902 2.803218e-09 2.3280635e-09 2.0731286e-09 4.0084618e-09 -394.71902 0 Loop time of 1.01045 on 1 procs for 1043 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.717013942 -394.719017563 -394.719017563 Force two-norm initial, final = 0.441393 6.29657e-12 Force max component initial, final = 0.421989 4.82328e-12 Final line search alpha, max atom move = 1 4.82328e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87203 | 0.87203 | 0.87203 | 0.0 | 86.30 Neigh | 0.028677 | 0.028677 | 0.028677 | 0.0 | 2.84 Comm | 0.027236 | 0.027236 | 0.027236 | 0.0 | 2.70 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0010667 | 0.0010667 | 0.0010667 | 0.0 | 0.11 Other | | 0.08124 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 261967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261967 -394.69962 -394.69962 120.02434 54.173437 -9.4102688 315.30986 -394.69962 0 262000 -394.70088 -394.70088 8.7004266 2.4263294 31.119474 -7.4445233 -394.70088 0 262100 -394.70101 -394.70101 -2.8070113 -5.011558 -2.2826429 -1.126833 -394.70101 0 262200 -394.70101 -394.70101 -0.64879917 -0.90944206 -0.50700092 -0.52995452 -394.70101 0 262300 -394.70101 -394.70101 0.060981322 0.12916195 0.11968991 -0.0659079 -394.70101 0 262400 -394.70101 -394.70101 6.5307815e-05 -0.025145462 0.0064570828 0.018884302 -394.70101 0 262500 -394.70101 -394.70101 0.00084653942 -0.00069841688 0.0016008517 0.0016371834 -394.70101 0 262600 -394.70101 -394.70101 3.7129414e-05 7.8679376e-05 -1.9118555e-05 5.182742e-05 -394.70101 0 262674 -394.70101 -394.70101 1.1805574e-06 -6.8336047e-08 3.5957964e-06 1.4211737e-08 -394.70101 0 Loop time of 0.696288 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.699620011 -394.701013757 -394.701013757 Force two-norm initial, final = 0.396771 1.60215e-08 Force max component initial, final = 0.379534 4.32958e-09 Final line search alpha, max atom move = 1 4.32958e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58527 | 0.58527 | 0.58527 | 0.0 | 84.06 Neigh | 0.035676 | 0.035676 | 0.035676 | 0.0 | 5.12 Comm | 0.019417 | 0.019417 | 0.019417 | 0.0 | 2.79 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.10 Other | | 0.05511 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 80 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 : 262674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262674 -394.68897 -394.68897 95.350966 60.705262 -19.736552 245.08419 -394.68897 0 262700 -394.68965 -394.68965 13.569887 19.68487 18.344447 2.6803453 -394.68965 0 262800 -394.68973 -394.68973 -1.0654465 -0.82871698 -1.345574 -1.0220485 -394.68973 0 262900 -394.68973 -394.68973 0.96159974 0.92789647 0.68340701 1.2734957 -394.68973 0 263000 -394.68973 -394.68973 0.40589878 0.1236677 0.55205632 0.54197231 -394.68973 0 263100 -394.68973 -394.68973 -0.38861759 -0.60470221 -0.17796784 -0.38318272 -394.68973 0 263200 -394.68973 -394.68973 0.018704219 -0.088766287 0.17637093 -0.031491989 -394.68973 0 263300 -394.68973 -394.68973 0.0070263047 0.0085585741 0.008384402 0.0041359381 -394.68973 0 263400 -394.68973 -394.68973 0.0004148521 0.0032948559 -0.00014690299 -0.0019033966 -394.68973 0 263500 -394.68973 -394.68973 -0.00024011227 -8.9409399e-05 -0.0002927974 -0.00033813001 -394.68973 0 263600 -394.68973 -394.68973 9.2782555e-05 0.00011441765 9.5333005e-05 6.8597007e-05 -394.68973 0 263700 -394.68973 -394.68973 -4.9926599e-06 -5.3717422e-06 -4.470174e-06 -5.1360636e-06 -394.68973 0 263800 -394.68973 -394.68973 -3.8856429e-09 8.6663631e-10 -7.8713249e-10 -1.1736433e-08 -394.68973 0 263900 -394.68973 -394.68973 -3.1561266e-09 -1.7876744e-10 -5.9639066e-09 -3.3257058e-09 -394.68973 0 263960 -394.68973 -394.68973 -3.6194611e-09 -2.0105845e-09 -2.95391e-09 -5.8938888e-09 -394.68973 0 Loop time of 1.25176 on 1 procs for 1286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.688974657 -394.689729237 -394.689729237 Force two-norm initial, final = 0.312268 8.42258e-12 Force max component initial, final = 0.295075 7.09571e-12 Final line search alpha, max atom move = 1 7.09571e-12 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.091 | 1.091 | 1.091 | 0.0 | 87.15 Neigh | 0.022148 | 0.022148 | 0.022148 | 0.0 | 1.77 Comm | 0.033313 | 0.033313 | 0.033313 | 0.0 | 2.66 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.02 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.10 Other | | 0.1038 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 263960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263960 -394.68347 -394.68347 59.5931 54.855403 -24.475896 148.39979 -394.68347 0 264000 -394.68371 -394.68371 6.7667143 9.0876949 -0.2164478 11.428896 -394.68371 0 264100 -394.68373 -394.68373 0.27560351 0.054779249 0.71122464 0.060806633 -394.68373 0 264200 -394.68373 -394.68373 0.13854388 0.14776025 0.14556919 0.12230219 -394.68373 0 264300 -394.68373 -394.68373 -0.06807173 -0.066222117 -0.042844291 -0.095148784 -394.68373 0 264400 -394.68373 -394.68373 0.040434479 0.069924137 0.025004861 0.026374438 -394.68373 0 264500 -394.68373 -394.68373 0.029204676 0.048189125 0.015902597 0.023522304 -394.68373 0 264600 -394.68373 -394.68373 0.013083482 0.0077724226 0.016141143 0.01533688 -394.68373 0 264666 -394.68373 -394.68373 0.00071238011 -0.00022058045 0.0053077091 -0.0029499883 -394.68373 0 Loop time of 0.679146 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.683466379 -394.683727825 -394.683727825 Force two-norm initial, final = 0.196503 2.0301e-05 Force max component initial, final = 0.178702 6.39272e-06 Final line search alpha, max atom move = 1 6.39272e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58567 | 0.58567 | 0.58567 | 0.0 | 86.24 Neigh | 0.018743 | 0.018743 | 0.018743 | 0.0 | 2.76 Comm | 0.018508 | 0.018508 | 0.018508 | 0.0 | 2.73 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.03 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.10 Other | | 0.05534 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 46 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 : 264666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264666 -394.68217 -394.68217 15.893798 36.096186 -27.11964 38.704849 -394.68217 0 264700 -394.6822 -394.6822 0.10000309 0.69310841 -0.10621912 -0.28688001 -394.6822 0 264800 -394.6822 -394.6822 0.53391282 0.8748838 0.49213102 0.23472363 -394.6822 0 264900 -394.6822 -394.6822 0.59996845 0.41887378 0.29752401 1.0835076 -394.6822 0 265000 -394.6822 -394.6822 0.43902431 0.83530243 0.014200542 0.46756995 -394.6822 0 265100 -394.6822 -394.6822 -0.7767761 -0.77479547 -1.367251 -0.18828183 -394.6822 0 265200 -394.6822 -394.6822 -0.26379 -0.10714684 -0.088624492 -0.59559867 -394.6822 0 265300 -394.6822 -394.6822 -0.051101015 -0.097416752 -0.028437905 -0.02744839 -394.6822 0 265400 -394.6822 -394.6822 0.12329228 0.17812373 0.10049715 0.091255976 -394.6822 0 265500 -394.6822 -394.6822 -0.0081438032 -0.013575521 -0.0070725432 -0.003783345 -394.6822 0 265600 -394.6822 -394.6822 -0.0054950161 -0.0090557787 -0.004708997 -0.0027202725 -394.6822 0 265700 -394.6822 -394.6822 -0.00087284061 -0.0016077013 -0.00078664644 -0.00022417407 -394.6822 0 265800 -394.6822 -394.6822 8.7248707e-07 8.5737367e-07 1.2170276e-06 5.4305996e-07 -394.6822 0 265900 -394.6822 -394.6822 1.0149151e-10 3.2465128e-10 8.8051849e-10 -9.0069525e-10 -394.6822 0 265945 -394.6822 -394.6822 1.3180716e-09 1.0547787e-09 1.702674e-09 1.1967621e-09 -394.6822 0 Loop time of 1.2342 on 1 procs for 1279 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 = -394.682173849 -394.682201434 -394.682201434 Force two-norm initial, final = 0.0724646 3.03867e-12 Force max component initial, final = 0.0466133 2.05075e-12 Final line search alpha, max atom move = 1 2.05075e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0904 | 1.0904 | 1.0904 | 0.0 | 88.35 Neigh | 0.0052454 | 0.0052454 | 0.0052454 | 0.0 | 0.43 Comm | 0.032542 | 0.032542 | 0.032542 | 0.0 | 2.64 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.02 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.10 Other | | 0.1045 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 265945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265945 -394.68511 -394.68511 -28.552938 14.632211 -28.419444 -71.871581 -394.68511 0 266000 -394.6852 -394.6852 5.1935945 7.5319815 2.4021739 5.6466282 -394.6852 0 266100 -394.68521 -394.68521 -0.23966121 -0.49903556 -0.4140202 0.19407212 -394.68521 0 266200 -394.68521 -394.68521 0.06171703 0.042739665 0.07984446 0.062566965 -394.68521 0 266300 -394.68521 -394.68521 -0.00016998708 0.0017584282 -0.0084368266 0.0061684372 -394.68521 0 266400 -394.68521 -394.68521 -6.7067324e-05 -0.00025327494 -0.00048140411 0.00053347708 -394.68521 0 266500 -394.68521 -394.68521 -9.3714249e-07 -1.9004532e-06 8.5411079e-07 -1.7650851e-06 -394.68521 0 266600 -394.68521 -394.68521 -8.2614742e-08 -1.5284135e-07 -8.0646166e-07 7.1145878e-07 -394.68521 0 266700 -394.68521 -394.68521 6.8153277e-09 -4.9336773e-09 2.700057e-08 -1.6209098e-09 -394.68521 0 266785 -394.68521 -394.68521 1.064587e-09 5.5642512e-10 1.420571e-09 1.2167649e-09 -394.68521 0 Loop time of 0.813749 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685106357 -394.685206948 -394.685206948 Force two-norm initial, final = 0.0979193 3.63095e-12 Force max component initial, final = 0.0865594 1.71083e-12 Final line search alpha, max atom move = 1 1.71083e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71058 | 0.71058 | 0.71058 | 0.0 | 87.32 Neigh | 0.013203 | 0.013203 | 0.013203 | 0.0 | 1.62 Comm | 0.022081 | 0.022081 | 0.022081 | 0.0 | 2.71 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.10 Other | | 0.06691 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 266785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266785 -394.69316 -394.69316 -67.195213 1.0507887 -27.185453 -175.45098 -394.69316 0 266800 -394.69353 -394.69353 -13.343479 -14.167485 -11.668715 -14.194236 -394.69353 0 266900 -394.69362 -394.69362 -2.3438369 -0.42232453 -5.3525885 -1.2565978 -394.69362 0 267000 -394.69363 -394.69363 -0.41635137 -0.53442604 -0.015877553 -0.69875052 -394.69363 0 267100 -394.69363 -394.69363 -0.60385903 -0.030502257 -1.1299374 -0.65113739 -394.69363 0 267200 -394.69363 -394.69363 -0.14944324 -0.16817482 -0.28196536 0.0018104457 -394.69363 0 267300 -394.69363 -394.69363 -0.036957965 -0.070482082 0.049950366 -0.090342179 -394.69363 0 267400 -394.69363 -394.69363 -0.0062041132 -0.016550343 -0.0062534473 0.004191451 -394.69363 0 267500 -394.69363 -394.69363 -0.00021335748 -0.00019893731 -0.00022261736 -0.00021851776 -394.69363 0 267558 -394.69363 -394.69363 -0.00010856086 -2.0329054e-05 -0.00019077418 -0.00011457935 -394.69363 0 Loop time of 0.733424 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 = -394.693157185 -394.693627105 -394.693627105 Force two-norm initial, final = 0.22002 2.70048e-07 Force max component initial, final = 0.211294 2.29715e-07 Final line search alpha, max atom move = 1 2.29715e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63436 | 0.63436 | 0.63436 | 0.0 | 86.49 Neigh | 0.019477 | 0.019477 | 0.019477 | 0.0 | 2.66 Comm | 0.019782 | 0.019782 | 0.019782 | 0.0 | 2.70 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.10 Other | | 0.05894 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 267558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267558 -394.70816 -394.70816 -100.71004 -7.2941986 -27.291147 -267.54477 -394.70816 0 267600 -394.70919 -394.70919 -15.641019 -3.9676104 -24.421031 -18.534415 -394.70919 0 267700 -394.70926 -394.70926 -0.036522183 2.0065897 -0.83572351 -1.2804327 -394.70926 0 267800 -394.70926 -394.70926 -1.9667327 -3.8252353 -0.90045389 -1.174509 -394.70926 0 267900 -394.70926 -394.70926 -0.75746555 -1.5378201 -1.2152012 0.48062463 -394.70926 0 268000 -394.70926 -394.70926 0.43296476 0.23171146 0.61899705 0.44818579 -394.70926 0 268100 -394.70926 -394.70926 0.29136577 0.53398681 0.0038604301 0.33625008 -394.70926 0 268200 -394.70926 -394.70926 0.429018 1.006146 -0.011201202 0.29210917 -394.70926 0 268300 -394.70926 -394.70926 -0.12595728 -0.25656498 -0.0034740179 -0.11783286 -394.70926 0 268400 -394.70926 -394.70926 -0.034024677 -0.044571445 -0.042899554 -0.014603031 -394.70926 0 268500 -394.70926 -394.70926 0.0062176877 -0.0011355489 0.015256288 0.0045323244 -394.70926 0 268600 -394.70926 -394.70926 -0.0040947345 -0.0093076939 0.0020779195 -0.0050544292 -394.70926 0 268700 -394.70926 -394.70926 -0.00093268447 -0.00052587163 -0.001206501 -0.0010656807 -394.70926 0 268800 -394.70926 -394.70926 -0.00035908421 -0.00030319277 -0.00054965899 -0.00022440089 -394.70926 0 268900 -394.70926 -394.70926 -0.00054211315 -0.00037532272 -0.00062806488 -0.00062295185 -394.70926 0 269000 -394.70926 -394.70926 1.7685853e-06 4.1019354e-06 3.5799746e-06 -2.376154e-06 -394.70926 0 269100 -394.70926 -394.70926 -1.6874974e-08 -5.6547722e-08 1.3385418e-08 -7.4626174e-09 -394.70926 0 269200 -394.70926 -394.70926 -4.8711644e-09 -9.4116671e-09 9.7745039e-11 -5.2995711e-09 -394.70926 0 269253 -394.70926 -394.70926 1.8448518e-09 3.0970332e-09 5.0951849e-10 1.9280037e-09 -394.70926 0 Loop time of 1.60749 on 1 procs for 1695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708160636 -394.709257012 -394.709257012 Force two-norm initial, final = 0.333256 4.75225e-12 Force max component initial, final = 0.322156 3.72821e-12 Final line search alpha, max atom move = 1 3.72821e-12 Iterations, force evaluations = 1695 3390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4037 | 1.4037 | 1.4037 | 0.0 | 87.32 Neigh | 0.026245 | 0.026245 | 0.026245 | 0.0 | 1.63 Comm | 0.043012 | 0.043012 | 0.043012 | 0.0 | 2.68 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.02 Modify | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.11 Other | | 0.1325 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 62 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 : 269253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269253 -394.73245 -394.73245 -135.84358 -21.940297 -34.58855 -351.0019 -394.73245 0 269300 -394.73427 -394.73427 4.3218511 4.3270042 7.1138727 1.5246764 -394.73427 0 269400 -394.73439 -394.73439 9.5251645 9.355086 15.167373 4.0530345 -394.73439 0 269500 -394.73439 -394.73439 -0.035080929 0.013041683 -0.07116419 -0.047120279 -394.73439 0 269600 -394.73439 -394.73439 0.054160487 0.13111245 0.014815886 0.016553122 -394.73439 0 269700 -394.73439 -394.73439 -0.050528123 -0.052518104 -0.056667109 -0.042399155 -394.73439 0 269746 -394.73439 -394.73439 -0.00041420756 0.0030128574 -0.0079614588 0.0037059788 -394.73439 0 Loop time of 0.572219 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 = -394.732454834 -394.734389936 -394.734389936 Force two-norm initial, final = 0.437944 1.29472e-05 Force max component initial, final = 0.422555 9.58122e-06 Final line search alpha, max atom move = 1 9.58122e-06 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47214 | 0.47214 | 0.47214 | 0.0 | 82.51 Neigh | 0.033449 | 0.033449 | 0.033449 | 0.0 | 5.85 Comm | 0.016938 | 0.016938 | 0.016938 | 0.0 | 2.96 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.11 Other | | 0.04898 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 269746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269746 -394.76836 -394.76836 -169.23874 -35.845629 -48.499388 -423.37121 -394.76836 0 269800 -394.77105 -394.77105 -5.6490629 -17.742044 -2.7998003 3.5946561 -394.77105 0 269900 -394.77119 -394.77119 -2.8707382 -4.0703419 -2.2236991 -2.3181735 -394.77119 0 270000 -394.77119 -394.77119 0.22651501 0.36138527 -0.12615184 0.44431161 -394.77119 0 270100 -394.77119 -394.77119 -0.038259021 -0.076697877 -0.066347686 0.0282685 -394.77119 0 270200 -394.77119 -394.77119 -0.029801722 -0.042012229 -0.045679686 -0.0017132502 -394.77119 0 270300 -394.77119 -394.77119 -0.011214688 -0.013883478 -0.028176727 0.0084161423 -394.77119 0 270400 -394.77119 -394.77119 0.014501315 0.014616028 0.01217307 0.016714848 -394.77119 0 270500 -394.77119 -394.77119 -0.00018614159 -0.0015382272 0.0019496377 -0.00096983525 -394.77119 0 270600 -394.77119 -394.77119 9.5886302e-05 -6.7089229e-05 0.00012682298 0.00022792516 -394.77119 0 270700 -394.77119 -394.77119 -1.8832451e-06 -2.3950279e-06 -1.7608236e-06 -1.4938839e-06 -394.77119 0 270800 -394.77119 -394.77119 -3.552216e-10 -2.4885546e-09 2.319138e-09 -8.9624817e-10 -394.77119 0 270803 -394.77119 -394.77119 2.226485e-10 1.2618289e-09 -1.2517058e-11 -5.8136633e-10 -394.77119 0 Loop time of 0.976199 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768358032 -394.771193226 -394.771193226 Force two-norm initial, final = 0.530171 8.29147e-12 Force max component initial, final = 0.509524 2.2077e-12 Final line search alpha, max atom move = 1 2.2077e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82981 | 0.82981 | 0.82981 | 0.0 | 85.00 Neigh | 0.04079 | 0.04079 | 0.04079 | 0.0 | 4.18 Comm | 0.027539 | 0.027539 | 0.027539 | 0.0 | 2.82 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.09 Other | | 0.07694 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 270803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270803 -394.81756 -394.81756 -188.64843 -30.332362 -62.182131 -473.43081 -394.81756 0 270900 -394.82104 -394.82104 -3.1700648 -7.4587924 -5.9249771 3.8735752 -394.82104 0 271000 -394.82107 -394.82107 -3.0669271 -3.993966 -3.2553048 -1.9515106 -394.82107 0 271100 -394.82107 -394.82107 -0.19888922 -0.14621323 -0.25472171 -0.19573271 -394.82107 0 271200 -394.82107 -394.82107 0.16118353 0.17496058 0.24376866 0.064821357 -394.82107 0 271300 -394.82107 -394.82107 -0.062799618 -0.093901064 -0.028542261 -0.06595553 -394.82107 0 271400 -394.82107 -394.82107 -0.038407765 -0.05811887 -0.03187645 -0.025227976 -394.82107 0 271500 -394.82107 -394.82107 -0.043740967 -0.076188313 -0.028670917 -0.026363672 -394.82107 0 271600 -394.82107 -394.82107 0.0053523264 0.0056460065 0.0035200646 0.0068909082 -394.82107 0 271700 -394.82107 -394.82107 0.020549042 -0.0034443791 0.039291987 0.025799519 -394.82107 0 271800 -394.82107 -394.82107 0.0046541073 0.0046402265 0.0048987878 0.0044233076 -394.82107 0 271900 -394.82107 -394.82107 0.00012169397 -0.00025531488 0.00042191434 0.00019848245 -394.82107 0 272000 -394.82107 -394.82107 8.5642508e-05 6.5971775e-05 0.00010427993 8.6675821e-05 -394.82107 0 272005 -394.82107 -394.82107 -1.0846428e-05 -1.2114856e-06 -2.5779734e-05 -5.5480652e-06 -394.82107 0 Loop time of 1.10823 on 1 procs for 1202 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.817563852 -394.821071508 -394.821071508 Force two-norm initial, final = 0.593565 3.38925e-08 Force max component initial, final = 0.569563 3.10014e-08 Final line search alpha, max atom move = 1 3.10014e-08 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95281 | 0.95281 | 0.95281 | 0.0 | 85.98 Neigh | 0.034277 | 0.034277 | 0.034277 | 0.0 | 3.09 Comm | 0.030815 | 0.030815 | 0.030815 | 0.0 | 2.78 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.0010934 | 0.0010934 | 0.0010934 | 0.0 | 0.10 Other | | 0.08901 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 85 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 : 272005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272005 -394.88012 -394.88012 -186.27398 4.4697004 -70.172822 -493.11882 -394.88012 0 272100 -394.88389 -394.88389 2.5065178 3.887839 2.4421056 1.1896089 -394.88389 0 272200 -394.88391 -394.88391 0.95684513 0.070421324 2.1600426 0.64007141 -394.88391 0 272300 -394.88391 -394.88391 0.020536355 0.38489601 -0.41743941 0.094152468 -394.88391 0 272400 -394.88391 -394.88391 -0.18531747 0.019176686 -0.3155352 -0.25959389 -394.88391 0 272500 -394.88391 -394.88391 0.0022913113 0.024214549 -0.032486105 0.01514549 -394.88391 0 272600 -394.88391 -394.88391 0.00022369907 4.4751279e-05 0.00040081231 0.00022553363 -394.88391 0 272700 -394.88391 -394.88391 6.3470857e-06 -7.8875494e-05 8.3691705e-05 1.4225046e-05 -394.88391 0 272800 -394.88391 -394.88391 -2.0511484e-09 -2.3156789e-08 1.8112024e-09 1.5192141e-08 -394.88391 0 272900 -394.88391 -394.88391 9.2092788e-10 2.0714816e-09 1.6264359e-09 -9.3513381e-10 -394.88391 0 272923 -394.88391 -394.88391 -1.2666675e-09 2.1359246e-09 -8.4290587e-10 -5.0930213e-09 -394.88391 0 Loop time of 0.89681 on 1 procs for 918 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 = -394.880121671 -394.883912323 -394.883912323 Force two-norm initial, final = 0.618814 7.67993e-12 Force max component initial, final = 0.593016 6.12549e-12 Final line search alpha, max atom move = 1 6.12549e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76646 | 0.76646 | 0.76646 | 0.0 | 85.47 Neigh | 0.030924 | 0.030924 | 0.030924 | 0.0 | 3.45 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 2.81 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.10 Other | | 0.07313 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 70 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 : 272923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272923 -394.95404 -394.95404 -165.33833 75.469646 -74.964041 -496.5206 -394.95404 0 273000 -394.95795 -394.95795 6.4882746 36.786575 -16.63857 -0.68318164 -394.95795 0 273100 -394.95799 -394.95799 3.2473016 3.5262377 2.6766524 3.5390147 -394.95799 0 273200 -394.958 -394.958 -0.51052258 -0.58043985 -0.904591 -0.046536881 -394.958 0 273300 -394.958 -394.958 -1.4252832 -0.15261825 -3.1713831 -0.95184814 -394.958 0 273400 -394.958 -394.958 -0.086852876 0.019007845 -0.14313141 -0.13643507 -394.958 0 273500 -394.958 -394.958 -0.022922554 0.0085405621 -0.028669267 -0.048638955 -394.958 0 273600 -394.958 -394.958 -0.046245099 -0.10750725 -0.037922838 0.0066947849 -394.958 0 273700 -394.958 -394.958 -0.014399542 -0.012425254 -0.0030253549 -0.027748017 -394.958 0 273800 -394.958 -394.958 -0.035305427 -0.044168919 0.0097589988 -0.07150636 -394.958 0 273900 -394.958 -394.958 -0.010353985 -0.023154592 -0.0010545339 -0.0068528301 -394.958 0 274000 -394.958 -394.958 0.0065778943 0.0014551534 0.0081103676 0.010168162 -394.958 0 274100 -394.958 -394.958 7.4312395e-06 1.3485723e-05 1.0694882e-05 -1.8868869e-06 -394.958 0 274200 -394.958 -394.958 3.2038825e-09 4.2852155e-09 3.4763555e-08 -2.9437123e-08 -394.958 0 274263 -394.958 -394.958 8.8920888e-08 2.1795424e-08 4.675334e-08 1.982139e-07 -394.958 0 Loop time of 1.26263 on 1 procs for 1340 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.954044207 -394.957995642 -394.957995642 Force two-norm initial, final = 0.631443 2.47504e-10 Force max component initial, final = 0.596885 2.38324e-10 Final line search alpha, max atom move = 1 2.38324e-10 Iterations, force evaluations = 1340 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0958 | 1.0958 | 1.0958 | 0.0 | 86.79 Neigh | 0.030586 | 0.030586 | 0.030586 | 0.0 | 2.42 Comm | 0.034237 | 0.034237 | 0.034237 | 0.0 | 2.71 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.02 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.10 Other | | 0.1004 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 80 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 : 274263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274263 -395.03598 -395.03598 -134.65717 179.28377 -81.504103 -501.75119 -395.03598 0 274300 -395.03985 -395.03985 -70.858668 -35.512728 -95.254022 -81.809254 -395.03985 0 274400 -395.04006 -395.04006 -6.2916384 -13.307352 2.5219939 -8.0895567 -395.04006 0 274500 -395.04008 -395.04008 0.0995115 -0.28777268 3.1692592 -2.582952 -395.04008 0 274600 -395.04008 -395.04008 -0.11351616 -0.032712684 -0.15367566 -0.15416013 -395.04008 0 274700 -395.04008 -395.04008 0.019635942 -0.0030349815 0.026280828 0.035661981 -395.04008 0 274800 -395.04008 -395.04008 0.015875522 -0.0017071992 0.017241987 0.032091779 -395.04008 0 274900 -395.04008 -395.04008 0.0085146588 0.014149227 0.0044288423 0.006965907 -395.04008 0 275000 -395.04008 -395.04008 0.00061882818 -0.00022018221 -0.00028543173 0.0023620985 -395.04008 0 275100 -395.04008 -395.04008 8.5220934e-06 6.5838263e-06 -1.5880925e-05 3.4863379e-05 -395.04008 0 275200 -395.04008 -395.04008 4.2183315e-05 2.8621175e-05 5.4095097e-05 4.3833672e-05 -395.04008 0 275300 -395.04008 -395.04008 2.2912353e-07 1.8428048e-07 2.6199323e-07 2.4109688e-07 -395.04008 0 275400 -395.04008 -395.04008 3.9315436e-08 6.0771627e-08 5.8171264e-09 5.1357556e-08 -395.04008 0 275437 -395.04008 -395.04008 3.1945754e-11 -7.4638544e-10 -4.3629278e-10 1.2785155e-09 -395.04008 0 Loop time of 1.1441 on 1 procs for 1174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.035977271 -395.040078035 -395.040078035 Force two-norm initial, final = 0.66907 3.27385e-12 Force max component initial, final = 0.602975 1.53692e-12 Final line search alpha, max atom move = 1 1.53692e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98311 | 0.98311 | 0.98311 | 0.0 | 85.93 Neigh | 0.031856 | 0.031856 | 0.031856 | 0.0 | 2.78 Comm | 0.031895 | 0.031895 | 0.031895 | 0.0 | 2.79 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.03 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.10 Other | | 0.09576 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 275437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275437 -395.12025 -395.12025 -112.471 175.95673 -65.847965 -447.52178 -395.12025 0 275500 -395.12317 -395.12317 -0.35391691 -4.2159199 4.9189324 -1.7647633 -395.12317 0 275600 -395.12324 -395.12324 -5.2941589 -5.9425315 -5.2714999 -4.6684453 -395.12324 0 275700 -395.12324 -395.12324 0.053320864 0.028783432 -0.086737934 0.21791709 -395.12324 0 275800 -395.12324 -395.12324 -0.21688341 -0.096305772 0.18157882 -0.73592329 -395.12324 0 275900 -395.12324 -395.12324 -0.030220887 0.094062395 -0.044151169 -0.14057389 -395.12324 0 276000 -395.12324 -395.12324 0.0019884475 0.013912122 -0.00079040411 -0.0071563752 -395.12324 0 276100 -395.12324 -395.12324 0.0017207075 -0.0042741619 0.012397708 -0.0029614241 -395.12324 0 276200 -395.12324 -395.12324 0.00015764523 0.00013682491 0.00010874639 0.0002273644 -395.12324 0 276300 -395.12324 -395.12324 7.592532e-05 8.4918052e-05 0.00010443404 3.8423863e-05 -395.12324 0 276400 -395.12324 -395.12324 1.3135944e-07 5.2371077e-07 1.5160995e-07 -2.812424e-07 -395.12324 0 276473 -395.12324 -395.12324 -3.4771143e-08 -2.8563537e-08 -5.6379923e-08 -1.9369969e-08 -395.12324 0 Loop time of 0.993832 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120254829 -395.123240538 -395.123240538 Force two-norm initial, final = 0.602495 7.96832e-11 Force max component initial, final = 0.53767 6.77306e-11 Final line search alpha, max atom move = 1 6.77306e-11 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84758 | 0.84758 | 0.84758 | 0.0 | 85.28 Neigh | 0.034756 | 0.034756 | 0.034756 | 0.0 | 3.50 Comm | 0.02796 | 0.02796 | 0.02796 | 0.0 | 2.81 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.10 Other | | 0.08231 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276473 -395.19831 -395.19831 -156.65474 -4.4262376 -47.526639 -418.01133 -395.19831 0 276500 -395.20059 -395.20059 10.951643 39.913796 2.4187327 -9.477599 -395.20059 0 276600 -395.20077 -395.20077 0.073256147 2.2019056 -1.6625601 -0.31957706 -395.20077 0 276700 -395.20077 -395.20077 -0.9327277 -0.9792893 -1.0559937 -0.76290013 -395.20077 0 276800 -395.20077 -395.20077 -0.22972158 0.012286764 0.15129197 -0.85274346 -395.20077 0 276900 -395.20078 -395.20078 -0.067997476 -0.51976761 -0.062144834 0.37792001 -395.20078 0 277000 -395.20078 -395.20078 -0.0084264915 -0.0078188064 -0.0041671613 -0.013293507 -395.20078 0 277100 -395.20078 -395.20078 -0.0036837378 -0.0021563893 -0.0030922082 -0.005802616 -395.20078 0 277200 -395.20078 -395.20078 0.0011123243 -0.00046566417 0.003769786 3.2851052e-05 -395.20078 0 277300 -395.20078 -395.20078 -2.819727e-05 -0.00013444266 -2.9327827e-05 7.9178674e-05 -395.20078 0 277400 -395.20078 -395.20078 -0.00016669485 -0.00014361247 -0.00021665597 -0.00013981611 -395.20078 0 277500 -395.20078 -395.20078 -2.1649423e-06 3.3571306e-06 -8.9818554e-06 -8.70102e-07 -395.20078 0 277600 -395.20078 -395.20078 -1.1914437e-08 1.9558905e-08 -1.2882323e-07 7.3521009e-08 -395.20078 0 277700 -395.20078 -395.20078 -2.3845724e-10 -1.1904406e-09 -3.9184528e-09 4.3935216e-09 -395.20078 0 277708 -395.20078 -395.20078 2.7305152e-08 2.9825941e-08 1.9854846e-08 3.2234669e-08 -395.20078 0 Loop time of 1.18215 on 1 procs for 1235 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.198309563 -395.200775104 -395.200775104 Force two-norm initial, final = 0.524801 5.83375e-11 Force max component initial, final = 0.502128 3.87281e-11 Final line search alpha, max atom move = 1 3.87281e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0198 | 1.0198 | 1.0198 | 0.0 | 86.26 Neigh | 0.027503 | 0.027503 | 0.027503 | 0.0 | 2.33 Comm | 0.033161 | 0.033161 | 0.033161 | 0.0 | 2.81 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.001229 | 0.001229 | 0.001229 | 0.0 | 0.10 Other | | 0.1002 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 277708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277708 -395.26715 -395.26715 -231.99896 -213.35633 -41.408335 -441.23221 -395.26715 0 277800 -395.26996 -395.26996 0.6250794 -15.936567 13.066406 4.7453986 -395.26996 0 277900 -395.27001 -395.27001 0.1640356 0.67284717 -0.43639421 0.25565383 -395.27001 0 278000 -395.27001 -395.27001 -0.67596144 -0.86579025 -1.5246883 0.36259423 -395.27001 0 278100 -395.27001 -395.27001 0.18811064 0.20110872 0.32423051 0.03899268 -395.27001 0 278200 -395.27001 -395.27001 0.14161156 0.24404413 0.18974566 -0.0089551042 -395.27001 0 278300 -395.27001 -395.27001 0.15913749 0.31697551 0.018506972 0.14193 -395.27001 0 278400 -395.27001 -395.27001 0.093764824 0.12540674 0.16701446 -0.011126732 -395.27001 0 278500 -395.27001 -395.27001 0.00040813938 -0.00073210693 0.0025198007 -0.00056327563 -395.27001 0 278600 -395.27001 -395.27001 0.0044759619 0.0043524319 0.0038399392 0.0052355146 -395.27001 0 278700 -395.27001 -395.27001 0.0035536508 0.0039831644 0.0038544641 0.0028233239 -395.27001 0 278800 -395.27001 -395.27001 -1.6507619e-06 2.0903546e-05 -1.1798698e-05 -1.4057134e-05 -395.27001 0 278900 -395.27001 -395.27001 -3.3788094e-07 -3.2488882e-07 -3.5556927e-07 -3.3318474e-07 -395.27001 0 279000 -395.27001 -395.27001 -2.574567e-09 1.198495e-08 -3.0987503e-09 -1.6609901e-08 -395.27001 0 279086 -395.27001 -395.27001 -1.9284891e-10 -1.0416527e-10 -1.575409e-10 -3.1684057e-10 -395.27001 0 Loop time of 1.49448 on 1 procs for 1378 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267149189 -395.270008524 -395.270008524 Force two-norm initial, final = 0.60896 8.91058e-13 Force max component initial, final = 0.529908 3.80536e-13 Final line search alpha, max atom move = 1 3.80536e-13 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3031 | 1.3031 | 1.3031 | 0.0 | 87.19 Neigh | 0.032871 | 0.032871 | 0.032871 | 0.0 | 2.20 Comm | 0.043539 | 0.043539 | 0.043539 | 0.0 | 2.91 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.09 Other | | 0.1135 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 279086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279086 -395.32696 -395.32696 -270.81643 -328.98634 -32.516629 -450.94631 -395.32696 0 279100 -395.32955 -395.32955 31.848578 75.07135 -39.512516 59.986899 -395.32955 0 279200 -395.33002 -395.33002 0.16352998 -5.6577833 19.50856 -13.360186 -395.33002 0 279300 -395.33005 -395.33005 2.6219345 2.1408071 -0.059502832 5.7844993 -395.33005 0 279400 -395.33005 -395.33005 0.010874499 -0.15399598 -0.018742951 0.20536243 -395.33005 0 279500 -395.33005 -395.33005 -0.0085280975 0.14221578 0.041582961 -0.20938303 -395.33005 0 279600 -395.33005 -395.33005 0.019857628 0.029713186 0.022600515 0.0072591831 -395.33005 0 279700 -395.33005 -395.33005 -0.0017288677 0.0034430122 -0.00016633423 -0.0084632811 -395.33005 0 279800 -395.33005 -395.33005 -0.0026056684 -0.0037944404 -0.0018274732 -0.0021950915 -395.33005 0 279888 -395.33005 -395.33005 3.4363121e-05 5.3105867e-05 8.1085981e-05 -3.1102484e-05 -395.33005 0 Loop time of 0.699085 on 1 procs for 802 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 = -395.326962827 -395.330046507 -395.330046507 Force two-norm initial, final = 0.687549 2.65029e-07 Force max component initial, final = 0.541399 9.72918e-08 Final line search alpha, max atom move = 1 9.72918e-08 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57677 | 0.57677 | 0.57677 | 0.0 | 82.50 Neigh | 0.047608 | 0.047608 | 0.047608 | 0.0 | 6.81 Comm | 0.020615 | 0.020615 | 0.020615 | 0.0 | 2.95 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.09 Other | | 0.05332 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 124 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 279888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279888 -395.37537 -395.37537 -227.89269 -344.28232 10.499805 -349.89555 -395.37537 0 279900 -395.37663 -395.37663 -49.110316 -78.993798 -44.078686 -24.258464 -395.37663 0 280000 -395.37703 -395.37703 8.1542491 1.1889399 13.668995 9.6048121 -395.37703 0 280100 -395.37705 -395.37705 -0.96255505 0.92087697 -2.8878181 -0.92072398 -395.37705 0 280200 -395.37705 -395.37705 -0.4326493 0.72630889 -0.13889441 -1.8853624 -395.37705 0 280300 -395.37705 -395.37705 -0.19966272 0.12375589 -0.16311874 -0.55962531 -395.37705 0 280400 -395.37705 -395.37705 -0.20932072 -0.39664387 -0.02271607 -0.20860223 -395.37705 0 280500 -395.37705 -395.37705 -0.089088095 -0.42211386 0.21766919 -0.062819616 -395.37705 0 280600 -395.37705 -395.37705 0.39766123 0.42575648 0.20755498 0.55967223 -395.37705 0 280700 -395.37705 -395.37705 0.011499191 0.019785416 -0.007202687 0.021914843 -395.37705 0 280748 -395.37705 -395.37705 0.023002704 0.031216869 0.030710393 0.0070808518 -395.37705 0 Loop time of 0.732192 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375369895 -395.377051219 -395.377051219 Force two-norm initial, final = 0.599496 5.74324e-05 Force max component initial, final = 0.419921 3.74646e-05 Final line search alpha, max atom move = 1 3.74646e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62371 | 0.62371 | 0.62371 | 0.0 | 85.18 Neigh | 0.028304 | 0.028304 | 0.028304 | 0.0 | 3.87 Comm | 0.021021 | 0.021021 | 0.021021 | 0.0 | 2.87 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.10 Other | | 0.05827 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 280748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280748 -395.40436 -395.40436 -126.00804 -282.60868 61.800003 -157.21545 -395.40436 0 280800 -395.40469 -395.40469 6.1520664 6.6119703 4.9568769 6.8873521 -395.40469 0 280900 -395.4047 -395.4047 0.53936768 0.46053499 0.60680143 0.55076662 -395.4047 0 281000 -395.4047 -395.4047 -0.36876891 -0.52355708 -0.00065505637 -0.5820946 -395.4047 0 281100 -395.4047 -395.4047 -0.0025219564 0.0023976788 0.0064641028 -0.016427651 -395.4047 0 281200 -395.4047 -395.4047 -0.011939545 -0.016399428 -0.011339263 -0.0080799436 -395.4047 0 281300 -395.4047 -395.4047 -0.008767144 -0.002081881 -0.023277111 -0.00094243989 -395.4047 0 281400 -395.4047 -395.4047 -0.018756805 -0.034539388 -0.014161432 -0.0075695945 -395.4047 0 281500 -395.4047 -395.4047 6.2387852e-06 -3.4709556e-05 0.00010070811 -4.7282196e-05 -395.4047 0 281600 -395.4047 -395.4047 -8.9497521e-06 -4.893905e-06 -1.4350101e-06 -2.0520341e-05 -395.4047 0 281700 -395.4047 -395.4047 -1.8613345e-08 3.3975606e-08 3.7740742e-09 -9.3589714e-08 -395.4047 0 281800 -395.4047 -395.4047 -3.0848871e-08 -1.8659066e-08 -4.1258195e-08 -3.2629352e-08 -395.4047 0 281817 -395.4047 -395.4047 -6.5515169e-09 -4.2536254e-09 -6.0624347e-09 -9.3384905e-09 -395.4047 0 Loop time of 0.900128 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 = -395.404355706 -395.40470074 -395.40470074 Force two-norm initial, final = 0.397555 1.4546e-11 Force max component initial, final = 0.33907 1.12032e-11 Final line search alpha, max atom move = 1 1.12032e-11 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78654 | 0.78654 | 0.78654 | 0.0 | 87.38 Neigh | 0.012978 | 0.012978 | 0.012978 | 0.0 | 1.44 Comm | 0.025188 | 0.025188 | 0.025188 | 0.0 | 2.80 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.02 Modify | 0.00096393 | 0.00096393 | 0.00096393 | 0.0 | 0.11 Other | | 0.07425 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 281817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281817 -395.4106 -395.4106 16.566592 -112.25256 108.56242 53.389915 -395.4106 0 281900 -395.41074 -395.41074 -0.29789997 -0.11403186 0.15268509 -0.93235316 -395.41074 0 282000 -395.41074 -395.41074 -0.55691567 -0.66265848 -0.75481984 -0.25326869 -395.41074 0 282100 -395.41074 -395.41074 -0.12313137 -0.84020304 -0.52655767 0.99736661 -395.41074 0 282200 -395.41074 -395.41074 0.0082381292 -0.00060813916 0.10011107 -0.074788547 -395.41074 0 282300 -395.41074 -395.41074 0.0037378234 0.0070037599 -0.010117408 0.014327118 -395.41074 0 282400 -395.41074 -395.41074 0.0019716792 -0.0015895854 0.0055056847 0.0019989384 -395.41074 0 282443 -395.41074 -395.41074 -0.003496502 -0.0065643138 -0.0041244418 0.00019924948 -395.41074 0 Loop time of 0.529599 on 1 procs for 626 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.410597962 -395.41074277 -395.41074277 Force two-norm initial, final = 0.201316 1.46436e-05 Force max component initial, final = 0.134656 7.8762e-06 Final line search alpha, max atom move = 1 7.8762e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46158 | 0.46158 | 0.46158 | 0.0 | 87.16 Neigh | 0.0088129 | 0.0088129 | 0.0088129 | 0.0 | 1.66 Comm | 0.014707 | 0.014707 | 0.014707 | 0.0 | 2.78 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.09 Other | | 0.04387 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 24 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 : 282443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282443 -395.37114 -395.37114 191.43758 109.2795 187.08636 277.94687 -395.37114 0 282500 -395.37191 -395.37191 -11.662308 -6.8295781 -8.9162251 -19.24112 -395.37191 0 282600 -395.37194 -395.37194 0.58133553 0.71785847 0.28817411 0.73797401 -395.37194 0 282700 -395.37194 -395.37194 -0.53687876 -0.4409803 -0.48908321 -0.68057276 -395.37194 0 282800 -395.37194 -395.37194 0.042599596 0.054175809 0.14419536 -0.070572378 -395.37194 0 282900 -395.37194 -395.37194 0.0018214748 0.0059624623 0.0066431522 -0.00714119 -395.37194 0 283000 -395.37194 -395.37194 0.0021239358 0.0056825688 -8.2890055e-05 0.00077212882 -395.37194 0 283100 -395.37194 -395.37194 0.00043357496 0.00081603386 0.00014133783 0.00034335318 -395.37194 0 283200 -395.37194 -395.37194 1.7740877e-06 2.2824513e-06 2.2342461e-06 8.055658e-07 -395.37194 0 283300 -395.37194 -395.37194 1.6750549e-08 1.7794365e-08 1.3960954e-08 1.8496328e-08 -395.37194 0 283400 -395.37194 -395.37194 -7.6044153e-10 -1.8987557e-09 2.7964392e-09 -3.1790081e-09 -395.37194 0 283474 -395.37194 -395.37194 -9.5831348e-10 -2.0055423e-09 6.7331986e-10 -1.542718e-09 -395.37194 0 Loop time of 0.873918 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 = -395.371140697 -395.371938882 -395.371938882 Force two-norm initial, final = 0.430598 3.25964e-12 Force max component initial, final = 0.333426 2.4065e-12 Final line search alpha, max atom move = 1 2.4065e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75442 | 0.75442 | 0.75442 | 0.0 | 86.33 Neigh | 0.022563 | 0.022563 | 0.022563 | 0.0 | 2.58 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 2.84 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00091529 | 0.00091529 | 0.00091529 | 0.0 | 0.10 Other | | 0.07101 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 283474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283474 -395.35461 -395.35461 121.81002 31.415726 133.16702 200.8473 -395.35461 0 283500 -395.35515 -395.35515 -10.938495 -16.61377 -7.0684743 -9.1332418 -395.35515 0 283600 -395.35518 -395.35518 -1.5438262 -0.75976568 -1.7365768 -2.1351362 -395.35518 0 283700 -395.35519 -395.35519 -1.2774482 -0.67285458 -2.03266 -1.1268301 -395.35519 0 283800 -395.35519 -395.35519 -1.2106435 -0.83068828 -0.5054564 -2.2957858 -395.35519 0 283900 -395.35519 -395.35519 -0.13911425 -0.17002636 -0.65881316 0.41149676 -395.35519 0 284000 -395.35519 -395.35519 -0.066076173 -0.13809103 -0.095936995 0.035799506 -395.35519 0 284100 -395.35519 -395.35519 -0.014310401 -0.09572626 -0.0018623603 0.054657418 -395.35519 0 284200 -395.35519 -395.35519 0.0090091119 0.011188176 0.0015259763 0.014313183 -395.35519 0 284300 -395.35519 -395.35519 0.00062914304 0.00066570123 0.00055386469 0.00066786318 -395.35519 0 284400 -395.35519 -395.35519 4.8963514e-08 1.1351594e-07 2.2328534e-07 -1.8991074e-07 -395.35519 0 284500 -395.35519 -395.35519 -5.5061086e-08 -6.8699821e-08 -6.6817648e-08 -2.966579e-08 -395.35519 0 284576 -395.35519 -395.35519 2.8443167e-09 -1.7861496e-10 3.4671457e-09 5.2444193e-09 -395.35519 0 Loop time of 0.966179 on 1 procs for 1102 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 = -395.354611897 -395.35518746 -395.35518746 Force two-norm initial, final = 0.301686 8.62104e-12 Force max component initial, final = 0.240992 6.29267e-12 Final line search alpha, max atom move = 1 6.29267e-12 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84605 | 0.84605 | 0.84605 | 0.0 | 87.57 Neigh | 0.011039 | 0.011039 | 0.011039 | 0.0 | 1.14 Comm | 0.026577 | 0.026577 | 0.026577 | 0.0 | 2.75 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.10 Other | | 0.08131 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 284576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284576 -395.31844 -395.31844 157.49248 76.928481 131.70639 263.84259 -395.31844 0 284600 -395.31919 -395.31919 -2.8139426 -2.3903413 -3.3147245 -2.7367619 -395.31919 0 284700 -395.31925 -395.31925 -2.1469203 6.6643935 -9.2032305 -3.901924 -395.31925 0 284800 -395.31925 -395.31925 -0.69905828 -0.94636008 -0.69648653 -0.45432824 -395.31925 0 284900 -395.31925 -395.31925 0.025570801 0.045352179 0.036127236 -0.004767013 -395.31925 0 285000 -395.31925 -395.31925 0.055616834 0.066756711 0.038975265 0.061118527 -395.31925 0 285100 -395.31925 -395.31925 0.0046097086 0.0064533116 0.0036072027 0.0037686113 -395.31925 0 285200 -395.31925 -395.31925 0.0012449257 -0.0023178144 0.0056955044 0.00035708722 -395.31925 0 285300 -395.31925 -395.31925 1.7087402e-05 -0.00050214166 0.00044782656 0.0001055773 -395.31925 0 285400 -395.31925 -395.31925 4.6992191e-06 4.1722472e-06 4.3761811e-06 5.5492291e-06 -395.31925 0 285500 -395.31925 -395.31925 7.3306848e-09 7.493676e-09 3.6613249e-09 1.0837053e-08 -395.31925 0 285517 -395.31925 -395.31925 -2.3618397e-09 -3.2976757e-09 -6.7940386e-10 -3.1084396e-09 -395.31925 0 Loop time of 0.80466 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 = -395.318437533 -395.319252191 -395.319252191 Force two-norm initial, final = 0.376496 6.39289e-12 Force max component initial, final = 0.31662 3.95816e-12 Final line search alpha, max atom move = 1 3.95816e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69395 | 0.69395 | 0.69395 | 0.0 | 86.24 Neigh | 0.02277 | 0.02277 | 0.02277 | 0.0 | 2.83 Comm | 0.022395 | 0.022395 | 0.022395 | 0.0 | 2.78 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.10 Other | | 0.06457 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 56 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 : 285517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285517 -395.26778 -395.26778 190.59003 111.80149 117.09639 342.87221 -395.26778 0 285600 -395.26909 -395.26909 -7.3885822 -14.857204 -2.0653121 -5.243231 -395.26909 0 285700 -395.26912 -395.26912 -0.30387875 2.8481119 0.40646968 -4.1662179 -395.26912 0 285800 -395.26912 -395.26912 -0.44904736 -0.12575145 -0.52151007 -0.69988057 -395.26912 0 285900 -395.26912 -395.26912 -0.0016937857 0.039927204 -0.016123283 -0.028885278 -395.26912 0 286000 -395.26912 -395.26912 0.079733016 0.03737801 -0.009205168 0.21102621 -395.26912 0 286100 -395.26912 -395.26912 0.085860864 0.028490873 0.084299015 0.14479271 -395.26912 0 286200 -395.26912 -395.26912 0.091707108 0.084952163 0.028273018 0.16189614 -395.26912 0 286300 -395.26912 -395.26912 0.064279844 0.067728613 0.011035196 0.11407572 -395.26912 0 286400 -395.26912 -395.26912 0.054599378 0.030821071 0.021566564 0.1114105 -395.26912 0 286500 -395.26912 -395.26912 0.024838385 0.010632054 0.027213596 0.036669505 -395.26912 0 286600 -395.26912 -395.26912 -0.012727496 -0.013165184 -0.058570915 0.033553612 -395.26912 0 286700 -395.26912 -395.26912 -0.010002487 -0.003401022 -0.020477098 -0.0061293416 -395.26912 0 286800 -395.26912 -395.26912 -0.0020081066 -0.0018228453 -0.0023506055 -0.0018508691 -395.26912 0 286900 -395.26912 -395.26912 -9.0870987e-05 2.3649395e-05 -0.00020026177 -9.6000586e-05 -395.26912 0 287000 -395.26912 -395.26912 -1.4453697e-07 -2.1824233e-07 -5.4576682e-07 3.3039825e-07 -395.26912 0 287100 -395.26912 -395.26912 1.8441222e-07 1.5216765e-07 2.2505206e-07 1.7601694e-07 -395.26912 0 287200 -395.26912 -395.26912 5.1355684e-10 1.0271041e-08 -3.7404667e-09 -4.9899035e-09 -395.26912 0 287229 -395.26912 -395.26912 2.7456154e-09 2.3198743e-09 2.3470795e-09 3.5698924e-09 -395.26912 0 Loop time of 1.44354 on 1 procs for 1712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267780095 -395.269117632 -395.269117632 Force two-norm initial, final = 0.467772 6.11952e-12 Force max component initial, final = 0.411531 4.28469e-12 Final line search alpha, max atom move = 1 4.28469e-12 Iterations, force evaluations = 1712 3424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2541 | 1.2541 | 1.2541 | 0.0 | 86.87 Neigh | 0.031045 | 0.031045 | 0.031045 | 0.0 | 2.15 Comm | 0.040169 | 0.040169 | 0.040169 | 0.0 | 2.78 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.03 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.10 Other | | 0.1164 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 287229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287229 -395.21294 -395.21294 220.10312 153.05376 93.993365 413.26225 -395.21294 0 287300 -395.21484 -395.21484 5.644513 5.6854281 5.6172476 5.6308633 -395.21484 0 287400 -395.21491 -395.21491 3.7008896 2.9735989 4.7944174 3.3346524 -395.21491 0 287500 -395.21491 -395.21491 -0.72195497 -1.3217644 -0.12136803 -0.72273245 -395.21491 0 287600 -395.21492 -395.21492 0.40641086 1.1748401 -0.87014568 0.91453813 -395.21492 0 287700 -395.21492 -395.21492 -0.11862361 -0.13064278 -0.083549984 -0.14167806 -395.21492 0 287800 -395.21492 -395.21492 0.062941985 0.055395852 0.088386812 0.045043292 -395.21492 0 287900 -395.21492 -395.21492 0.0087332246 0.022206462 0.010316171 -0.0063229602 -395.21492 0 288000 -395.21492 -395.21492 -0.015394491 -0.031876388 0.0086199139 -0.022926999 -395.21492 0 288040 -395.21492 -395.21492 -0.003310115 0.00065500633 -0.0088949495 -0.001690402 -395.21492 0 Loop time of 0.748732 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 = -395.212938181 -395.214915278 -395.214915278 Force two-norm initial, final = 0.555765 1.13227e-05 Force max component initial, final = 0.49613 1.06828e-05 Final line search alpha, max atom move = 1 1.06828e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63235 | 0.63235 | 0.63235 | 0.0 | 84.46 Neigh | 0.0339 | 0.0339 | 0.0339 | 0.0 | 4.53 Comm | 0.021387 | 0.021387 | 0.021387 | 0.0 | 2.86 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.10 Other | | 0.06022 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 288040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288040 -395.1619 -395.1619 155.77955 91.111249 58.77975 317.44765 -395.1619 0 288100 -395.16295 -395.16295 -2.4589618 -0.2701462 2.6483089 -9.7550482 -395.16295 0 288200 -395.16298 -395.16298 -0.83137796 -1.7468336 0.3961887 -1.1434889 -395.16298 0 288300 -395.16298 -395.16298 -0.061466132 -0.32234072 0.54809695 -0.41015462 -395.16298 0 288400 -395.16298 -395.16298 -0.076105833 -0.17262356 -0.10527767 0.049583729 -395.16298 0 288500 -395.16298 -395.16298 -0.0091629898 -0.0015462892 0.0085551025 -0.034497783 -395.16298 0 288600 -395.16298 -395.16298 -0.0049091545 -0.0099895158 -0.0070425836 0.002304636 -395.16298 0 288700 -395.16298 -395.16298 -0.010445402 -0.016770116 -0.00054712502 -0.014018964 -395.16298 0 288800 -395.16298 -395.16298 -0.0043433603 -0.0052047112 -0.0041067677 -0.0037186021 -395.16298 0 288900 -395.16298 -395.16298 0.00015430755 0.0002927617 0.0010974955 -0.00092733457 -395.16298 0 289000 -395.16298 -395.16298 7.7295087e-06 7.8490858e-06 4.4328439e-06 1.0906597e-05 -395.16298 0 289100 -395.16298 -395.16298 -2.0095292e-06 -4.8491198e-06 1.8829067e-07 -1.3677585e-06 -395.16298 0 289200 -395.16298 -395.16298 1.8673896e-09 1.6761014e-09 2.2431681e-09 1.6828991e-09 -395.16298 0 289291 -395.16298 -395.16298 -4.5245873e-09 -8.3219463e-09 3.4974774e-10 -5.6015635e-09 -395.16298 0 Loop time of 1.38853 on 1 procs for 1251 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.16189548 -395.162984552 -395.162984552 Force two-norm initial, final = 0.41341 1.20734e-11 Force max component initial, final = 0.38121 9.99495e-12 Final line search alpha, max atom move = 1 9.99495e-12 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1904 | 1.1904 | 1.1904 | 0.0 | 85.73 Neigh | 0.040456 | 0.040456 | 0.040456 | 0.0 | 2.91 Comm | 0.041403 | 0.041403 | 0.041403 | 0.0 | 2.98 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Modify | 0.0011461 | 0.0011461 | 0.0011461 | 0.0 | 0.08 Other | | 0.1149 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289291 -395.11475 -395.11475 89.705216 21.422703 25.712273 221.98067 -395.11475 0 289300 -395.11506 -395.11506 1.3255508 -5.3992951 -6.9780881 16.354036 -395.11506 0 289400 -395.1152 -395.1152 -3.3056296 -2.3415319 -3.9970946 -3.5782622 -395.1152 0 289500 -395.11521 -395.11521 -0.026401657 -0.12422642 -0.062616564 0.10763801 -395.11521 0 289600 -395.11521 -395.11521 0.36278606 0.17232658 0.39960101 0.51643059 -395.11521 0 289700 -395.11521 -395.11521 0.121159 0.14853264 0.14994792 0.064996437 -395.11521 0 289800 -395.11521 -395.11521 -0.0049393953 -0.041556124 0.0011358202 0.025602117 -395.11521 0 289900 -395.11521 -395.11521 0.0049192313 0.0054533604 0.0080380718 0.0012662617 -395.11521 0 289950 -395.11521 -395.11521 -0.0017870651 0.0030562509 0.0024007088 -0.010818155 -395.11521 0 Loop time of 0.607311 on 1 procs for 659 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 = -395.114745945 -395.115209802 -395.115209802 Force two-norm initial, final = 0.275517 1.40385e-05 Force max component initial, final = 0.266621 1.29926e-05 Final line search alpha, max atom move = 1 1.29926e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51643 | 0.51643 | 0.51643 | 0.0 | 85.04 Neigh | 0.024697 | 0.024697 | 0.024697 | 0.0 | 4.07 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 2.84 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.09 Other | | 0.04827 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 289950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289950 -395.07503 -395.07503 57.724002 -7.2970992 7.6125206 172.85658 -395.07503 0 290000 -395.07525 -395.07525 10.830136 15.712551 10.458311 6.319546 -395.07525 0 290100 -395.07526 -395.07526 -0.031480061 0.47154272 0.10401395 -0.66999684 -395.07526 0 290200 -395.07526 -395.07526 0.007635941 0.13203211 -0.10184355 -0.0072807356 -395.07526 0 290298 -395.07526 -395.07526 0.0066664287 -0.010408594 0.018550021 0.011857859 -395.07526 0 Loop time of 0.316549 on 1 procs for 348 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075027304 -395.075263224 -395.075263224 Force two-norm initial, final = 0.211077 3.72679e-05 Force max component initial, final = 0.207642 2.22864e-05 Final line search alpha, max atom move = 1 2.22864e-05 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26233 | 0.26233 | 0.26233 | 0.0 | 82.87 Neigh | 0.020888 | 0.020888 | 0.020888 | 0.0 | 6.60 Comm | 0.0092084 | 0.0092084 | 0.0092084 | 0.0 | 2.91 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.09 Other | | 0.02378 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 54 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 : 290298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290298 -395.04654 -395.04654 49.926782 -6.3431652 8.9044258 147.21909 -395.04654 0 290300 -395.04656 -395.04656 -9.4435537 -6.7310798 -8.6302342 -12.969347 -395.04656 0 290400 -395.04668 -395.04668 3.5321166 1.9973603 2.622879 5.9761105 -395.04668 0 290500 -395.04668 -395.04668 -0.20317272 -0.30535571 -0.22363512 -0.080527331 -395.04668 0 290600 -395.04668 -395.04668 -0.24642092 -0.19758723 -0.38455105 -0.15712449 -395.04668 0 290700 -395.04668 -395.04668 -0.0065027532 -0.02863984 -0.0081506696 0.01728225 -395.04668 0 290800 -395.04668 -395.04668 0.0012673851 0.0031620921 0.0010507257 -0.00041066258 -395.04668 0 290900 -395.04668 -395.04668 0.002106414 0.001821787 0.00057373837 0.0039237166 -395.04668 0 290945 -395.04668 -395.04668 0.00054247916 -0.00019790856 -0.00060477326 0.0024301193 -395.04668 0 Loop time of 0.573256 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 = -395.046540764 -395.046681169 -395.046681169 Force two-norm initial, final = 0.178836 3.06164e-06 Force max component initial, final = 0.17686 2.91916e-06 Final line search alpha, max atom move = 1 2.91916e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49591 | 0.49591 | 0.49591 | 0.0 | 86.51 Neigh | 0.016041 | 0.016041 | 0.016041 | 0.0 | 2.80 Comm | 0.015732 | 0.015732 | 0.015732 | 0.0 | 2.74 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.10 Other | | 0.04489 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 40 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 : 290945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290945 -395.03159 -395.03159 46.948159 3.3710169 14.484748 122.98871 -395.03159 0 291000 -395.03167 -395.03167 3.970327 -3.6736192 16.985852 -1.4012516 -395.03167 0 291100 -395.03167 -395.03167 -0.26440083 -0.92748072 0.22893267 -0.09465445 -395.03167 0 291200 -395.03167 -395.03167 -0.039562503 -0.083548275 -0.25629484 0.2211556 -395.03167 0 291300 -395.03167 -395.03167 -0.0112533 -0.0083307094 -0.037041427 0.011612238 -395.03167 0 291400 -395.03167 -395.03167 0.00083816704 -0.00033386471 0.00089038699 0.0019579788 -395.03167 0 291411 -395.03167 -395.03167 0.01152671 0.017679586 0.010937957 0.0059625876 -395.03167 0 Loop time of 0.410911 on 1 procs for 466 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 = -395.031591114 -395.031672424 -395.031672424 Force two-norm initial, final = 0.149535 2.61275e-05 Force max component initial, final = 0.147762 2.12428e-05 Final line search alpha, max atom move = 1 2.12428e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35415 | 0.35415 | 0.35415 | 0.0 | 86.19 Neigh | 0.013218 | 0.013218 | 0.013218 | 0.0 | 3.22 Comm | 0.011177 | 0.011177 | 0.011177 | 0.0 | 2.72 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.10 Other | | 0.03186 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 291411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291411 -395.03098 -395.03098 37.323763 6.9676782 19.902022 85.101588 -395.03098 0 291500 -395.03102 -395.03102 -0.52278519 -0.15232456 -1.1964933 -0.21953768 -395.03102 0 291600 -395.03102 -395.03102 0.86824809 0.63307346 0.94105845 1.0306124 -395.03102 0 291700 -395.03102 -395.03102 -0.016668004 -0.033896797 -0.0077217189 -0.0083854965 -395.03102 0 291800 -395.03102 -395.03102 -0.0072590232 -0.0062808873 -0.001891438 -0.013604744 -395.03102 0 291809 -395.03102 -395.03102 -0.023697752 -0.027625873 -0.017783879 -0.025683502 -395.03102 0 Loop time of 0.35818 on 1 procs for 398 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 = -395.030975698 -395.031020022 -395.031020022 Force two-norm initial, final = 0.106496 5.08642e-05 Force max component initial, final = 0.102251 3.31954e-05 Final line search alpha, max atom move = 1 3.31954e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30666 | 0.30666 | 0.30666 | 0.0 | 85.62 Neigh | 0.013629 | 0.013629 | 0.013629 | 0.0 | 3.81 Comm | 0.0099742 | 0.0099742 | 0.0099742 | 0.0 | 2.78 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.09 Other | | 0.0275 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 32 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 : 291809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291809 -395.04333 -395.04333 -1.0492869 -20.42762 4.7365286 12.543231 -395.04333 0 291900 -395.04342 -395.04342 0.18439054 -0.20526966 0.79299467 -0.034553389 -395.04342 0 292000 -395.04342 -395.04342 0.63726135 -0.35048087 1.5717719 0.69049302 -395.04342 0 292100 -395.04342 -395.04342 0.33170442 0.042485466 0.084224763 0.86840303 -395.04342 0 292200 -395.04342 -395.04342 0.28250334 0.26893667 0.037247151 0.5413262 -395.04342 0 292300 -395.04342 -395.04342 0.16316333 0.02131443 0.055286069 0.41288948 -395.04342 0 292400 -395.04342 -395.04342 0.12833847 0.18209713 0.12707424 0.075844037 -395.04342 0 292500 -395.04342 -395.04342 0.23870376 0.16124042 0.41463923 0.14023164 -395.04342 0 292600 -395.04342 -395.04342 -0.1201919 -0.0015999505 -0.16721644 -0.19175931 -395.04342 0 292700 -395.04342 -395.04342 -0.044870412 -0.061433464 -0.046460202 -0.026717569 -395.04342 0 292800 -395.04342 -395.04342 -0.057315119 -0.054599949 -0.012971848 -0.10437356 -395.04342 0 292900 -395.04342 -395.04342 -0.016344481 0.0050058292 -0.033501276 -0.020537997 -395.04342 0 293000 -395.04342 -395.04342 -0.017924705 -0.040188275 0.003115064 -0.016700905 -395.04342 0 293071 -395.04342 -395.04342 0.0089277922 0.022760268 -0.0033244887 0.0073475969 -395.04342 0 Loop time of 1.08603 on 1 procs for 1262 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.043329649 -395.043417042 -395.043417042 Force two-norm initial, final = 0.0431776 3.03669e-05 Force max component initial, final = 0.0245453 2.73492e-05 Final line search alpha, max atom move = 1 2.73492e-05 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96531 | 0.96531 | 0.96531 | 0.0 | 88.88 Neigh | 0.0025837 | 0.0025837 | 0.0025837 | 0.0 | 0.24 Comm | 0.028784 | 0.028784 | 0.028784 | 0.0 | 2.65 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.10 Other | | 0.08804 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 293071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293071 -395.06544 -395.06544 -68.307749 -80.338737 -30.289238 -94.295271 -395.06544 0 293100 -395.0658 -395.0658 -6.2857105 -13.184201 1.7182878 -7.3912186 -395.0658 0 293200 -395.06583 -395.06583 2.7156017 1.5697006 3.4134528 3.1636517 -395.06583 0 293300 -395.06584 -395.06584 -0.13655632 -0.6885832 0.18508848 0.093825761 -395.06584 0 293400 -395.06584 -395.06584 -0.015833693 -0.017059753 -0.010914501 -0.019526824 -395.06584 0 293500 -395.06584 -395.06584 -0.0001997262 4.0540427e-05 -0.00077133042 0.0001316114 -395.06584 0 293600 -395.06584 -395.06584 -0.00048934229 -0.0010183458 -0.0012219695 0.0007722884 -395.06584 0 293700 -395.06584 -395.06584 -0.00058044529 -0.00014301896 -0.00061918775 -0.00097912915 -395.06584 0 293800 -395.06584 -395.06584 -0.0010501681 -0.00085096006 -0.0010791128 -0.0012204315 -395.06584 0 293900 -395.06584 -395.06584 -1.8185036e-08 -5.6567328e-08 -2.9042322e-08 3.1054543e-08 -395.06584 0 294000 -395.06584 -395.06584 3.0764678e-11 1.4764097e-10 6.6504749e-10 -7.2039443e-10 -395.06584 0 294029 -395.06584 -395.06584 1.1749507e-09 4.0423742e-09 1.622592e-09 -2.140114e-09 -395.06584 0 Loop time of 0.843021 on 1 procs for 958 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 = -395.065440399 -395.065835644 -395.065835644 Force two-norm initial, final = 0.16421 6.55685e-12 Force max component initial, final = 0.113301 4.85699e-12 Final line search alpha, max atom move = 1 4.85699e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74055 | 0.74055 | 0.74055 | 0.0 | 87.84 Neigh | 0.010409 | 0.010409 | 0.010409 | 0.0 | 1.23 Comm | 0.022495 | 0.022495 | 0.022495 | 0.0 | 2.67 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.10 Other | | 0.06851 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 294029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294029 -395.09462 -395.09462 -157.40363 -160.49894 -74.355968 -237.35599 -395.09462 0 294100 -395.09593 -395.09593 -5.378062 -5.8437219 -6.2267056 -4.0637586 -395.09593 0 294200 -395.09599 -395.09599 2.2641233 0.20500588 3.7267565 2.8606077 -395.09599 0 294300 -395.09599 -395.09599 0.044964225 0.058408732 0.042674754 0.033809188 -395.09599 0 294367 -395.09599 -395.09599 -0.0051454976 -0.0067795652 -0.006969051 -0.0016878766 -395.09599 0 Loop time of 0.314337 on 1 procs for 338 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 = -395.094624352 -395.095986354 -395.095986354 Force two-norm initial, final = 0.369382 3.79134e-05 Force max component initial, final = 0.28516 8.36938e-06 Final line search alpha, max atom move = 1 8.36938e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25353 | 0.25353 | 0.25353 | 0.0 | 80.65 Neigh | 0.028461 | 0.028461 | 0.028461 | 0.0 | 9.05 Comm | 0.0093021 | 0.0093021 | 0.0093021 | 0.0 | 2.96 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.02 Modify | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.09 Other | | 0.02271 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 294367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294367 -395.12979 -395.12979 -197.27557 -170.67656 -112.59279 -308.55736 -395.12979 0 294400 -395.13142 -395.13142 14.490268 27.411152 -0.7258636 16.785515 -395.13142 0 294500 -395.13153 -395.13153 -5.1493357 -1.9724942 -9.2018557 -4.2736572 -395.13153 0 294600 -395.13153 -395.13153 0.26794751 1.7915599 -0.10065655 -0.88706086 -395.13153 0 294700 -395.13153 -395.13153 -0.029915164 -0.15443184 -0.046327606 0.11101395 -395.13153 0 294800 -395.13153 -395.13153 -0.027737856 -0.042160646 -0.016363744 -0.024689178 -395.13153 0 294900 -395.13153 -395.13153 -0.0013319922 -0.0074298532 0.0013376161 0.0020962606 -395.13153 0 295000 -395.13153 -395.13153 -0.0012763656 0.0036051813 -0.0044274154 -0.0030068627 -395.13153 0 295100 -395.13153 -395.13153 1.0930578e-05 0.00012727134 6.2686544e-05 -0.00015716615 -395.13153 0 295200 -395.13153 -395.13153 1.3626493e-06 1.8508818e-06 1.361349e-06 8.7571718e-07 -395.13153 0 295300 -395.13153 -395.13153 -1.8194326e-09 3.0038229e-10 4.9509003e-09 -1.070958e-08 -395.13153 0 295400 -395.13153 -395.13153 5.5128444e-09 6.5295554e-09 7.9805914e-09 2.0283863e-09 -395.13153 0 295438 -395.13153 -395.13153 -1.287793e-09 -1.3454673e-09 -1.115125e-09 -1.4027867e-09 -395.13153 0 Loop time of 0.977832 on 1 procs for 1071 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 = -395.129792684 -395.131532229 -395.131532229 Force two-norm initial, final = 0.459627 2.98034e-12 Force max component initial, final = 0.370597 1.68477e-12 Final line search alpha, max atom move = 1 1.68477e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84572 | 0.84572 | 0.84572 | 0.0 | 86.49 Neigh | 0.026151 | 0.026151 | 0.026151 | 0.0 | 2.67 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 2.73 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.10 Other | | 0.0781 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 62 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 : 295438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295438 -395.16225 -395.16225 -155.16384 -92.223862 -137.77291 -235.49474 -395.16225 0 295500 -395.1631 -395.1631 -9.1077475 0.42359177 -1.5943818 -26.152452 -395.1631 0 295600 -395.16314 -395.16314 -0.74812821 -1.4256015 0.83962961 -1.6584127 -395.16314 0 295700 -395.16314 -395.16314 0.027321208 0.026442722 0.10332906 -0.047808161 -395.16314 0 295800 -395.16314 -395.16314 0.00055173896 5.8676374e-05 0.000130259 0.0014662815 -395.16314 0 295900 -395.16314 -395.16314 -0.00074254156 -0.00059913729 -0.0005464398 -0.0010820476 -395.16314 0 296000 -395.16314 -395.16314 -2.1455114e-07 1.0697663e-06 -2.0076109e-07 -1.5126586e-06 -395.16314 0 296100 -395.16314 -395.16314 2.6760819e-08 1.5134239e-07 -1.3429661e-11 -7.1046504e-08 -395.16314 0 296200 -395.16314 -395.16314 -4.6625267e-09 1.3104832e-09 -8.6997471e-09 -6.5983162e-09 -395.16314 0 296213 -395.16314 -395.16314 3.1346065e-08 3.6905927e-08 6.5712346e-09 5.0561034e-08 -395.16314 0 Loop time of 0.686606 on 1 procs for 775 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 = -395.162248223 -395.163138191 -395.163138191 Force two-norm initial, final = 0.356524 7.59834e-11 Force max component initial, final = 0.282756 6.07054e-11 Final line search alpha, max atom move = 1 6.07054e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5965 | 0.5965 | 0.5965 | 0.0 | 86.88 Neigh | 0.017488 | 0.017488 | 0.017488 | 0.0 | 2.55 Comm | 0.018392 | 0.018392 | 0.018392 | 0.0 | 2.68 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.05339 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 44 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 : 296213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296213 -395.18263 -395.18263 -120.13972 -29.877 -145.98492 -184.55724 -395.18263 0 296300 -395.18317 -395.18317 -17.452539 -23.325512 -31.43921 2.4071045 -395.18317 0 296400 -395.18318 -395.18318 0.56130113 0.75321643 0.73792962 0.19275735 -395.18318 0 296500 -395.18318 -395.18318 0.16208086 0.1277537 -0.010042643 0.36853153 -395.18318 0 296600 -395.18318 -395.18318 0.019654401 -0.03483198 0.072698887 0.021096295 -395.18318 0 296700 -395.18318 -395.18318 -0.00077303384 -0.009622337 -0.04467613 0.051979365 -395.18318 0 296800 -395.18318 -395.18318 -0.0039070254 -0.012875392 0.0084779195 -0.0073236033 -395.18318 0 296900 -395.18318 -395.18318 -0.0011485103 -0.01178132 0.023815112 -0.015479323 -395.18318 0 296907 -395.18318 -395.18318 -0.0062633999 -0.011140481 -0.011440202 0.0037904832 -395.18318 0 Loop time of 0.642782 on 1 procs for 694 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 = -395.182626484 -395.183175818 -395.183175818 Force two-norm initial, final = 0.292315 2.60624e-05 Force max component initial, final = 0.221546 1.37322e-05 Final line search alpha, max atom move = 1 1.37322e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55038 | 0.55038 | 0.55038 | 0.0 | 85.62 Neigh | 0.023193 | 0.023193 | 0.023193 | 0.0 | 3.61 Comm | 0.01776 | 0.01776 | 0.01776 | 0.0 | 2.76 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00063372 | 0.00063372 | 0.00063372 | 0.0 | 0.10 Other | | 0.0507 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 296907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296907 -395.18906 -395.18906 -54.03841 77.061971 -125.53628 -113.64092 -395.18906 0 297000 -395.18931 -395.18931 1.7500682 1.530824 2.4797874 1.2395932 -395.18931 0 297100 -395.18931 -395.18931 -0.23237565 0.050398868 -0.28283382 -0.46469199 -395.18931 0 297200 -395.18931 -395.18931 0.1423751 -0.18090964 0.62336485 -0.015329921 -395.18931 0 297300 -395.18931 -395.18931 0.0075099928 -0.13982692 -0.021859188 0.18421609 -395.18931 0 297400 -395.18931 -395.18931 0.049132164 0.10728514 0.025074996 0.015036358 -395.18931 0 297500 -395.18931 -395.18931 0.026959096 0.033072097 0.022623579 0.025181613 -395.18931 0 297505 -395.18931 -395.18931 -0.035880379 -0.026417732 -0.039743978 -0.041479427 -395.18931 0 Loop time of 0.566064 on 1 procs for 598 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 = -395.189064441 -395.189313226 -395.189313226 Force two-norm initial, final = 0.226996 8.1811e-05 Force max component initial, final = 0.150669 4.97851e-05 Final line search alpha, max atom move = 1 4.97851e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4823 | 0.4823 | 0.4823 | 0.0 | 85.20 Neigh | 0.022291 | 0.022291 | 0.022291 | 0.0 | 3.94 Comm | 0.015712 | 0.015712 | 0.015712 | 0.0 | 2.78 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.10 Other | | 0.04511 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 297505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297505 -395.18114 -395.18114 64.133454 248.17179 -87.095971 31.324546 -395.18114 0 297600 -395.18126 -395.18126 -1.3591362 -2.5913046 0.73729388 -2.223398 -395.18126 0 297700 -395.18126 -395.18126 -0.97343924 -1.7063065 -1.3911995 0.17718827 -395.18126 0 297800 -395.18126 -395.18126 -0.7140422 -0.040427852 -1.2885218 -0.81317692 -395.18126 0 297900 -395.18126 -395.18126 1.5940581 2.5125471 0.19513476 2.0744924 -395.18126 0 298000 -395.18126 -395.18126 0.25244333 0.023290161 0.47315757 0.26088224 -395.18126 0 298100 -395.18126 -395.18126 0.039966139 0.093124429 -0.031899495 0.058673484 -395.18126 0 298200 -395.18126 -395.18126 0.017031307 -0.017150327 0.035305313 0.032938936 -395.18126 0 298300 -395.18126 -395.18126 -0.0082944472 -0.0072667987 -0.010812139 -0.0068044037 -395.18126 0 298400 -395.18126 -395.18126 -1.1228939e-05 -0.00013063063 8.1596363e-05 1.5347453e-05 -395.18126 0 298500 -395.18126 -395.18126 -1.3381622e-06 1.3188947e-05 -1.5787799e-05 -1.4156344e-06 -395.18126 0 298600 -395.18126 -395.18126 1.2899373e-08 1.2307414e-08 1.7641283e-08 8.7494213e-09 -395.18126 0 298697 -395.18126 -395.18126 -1.6276382e-09 -4.8412402e-09 3.8923137e-09 -3.9339881e-09 -395.18126 0 Loop time of 1.08218 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 = -395.181137307 -395.181259778 -395.181259778 Force two-norm initial, final = 0.318593 8.85278e-12 Force max component initial, final = 0.297829 5.80857e-12 Final line search alpha, max atom move = 1 5.80857e-12 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96089 | 0.96089 | 0.96089 | 0.0 | 88.79 Neigh | 0.002754 | 0.002754 | 0.002754 | 0.0 | 0.25 Comm | 0.028656 | 0.028656 | 0.028656 | 0.0 | 2.65 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.10 Other | | 0.08854 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 298697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298697 -395.15949 -395.15949 158.22774 333.50807 -53.622517 194.79766 -395.15949 0 298700 -395.1596 -395.1596 25.090363 20.957905 32.588948 21.724236 -395.1596 0 298800 -395.16035 -395.16035 -2.3975828 -5.3161257 -1.5163296 -0.36029316 -395.16035 0 298900 -395.16035 -395.16035 0.058202852 -0.68906773 0.7509204 0.11275589 -395.16035 0 299000 -395.16035 -395.16035 -0.059570913 -0.013067053 -0.08066834 -0.084977347 -395.16035 0 299100 -395.16035 -395.16035 -0.007787121 -0.02206829 0.043943895 -0.045236968 -395.16035 0 299200 -395.16035 -395.16035 -0.0078919718 0.008509724 -0.023152022 -0.0090336178 -395.16035 0 299300 -395.16035 -395.16035 0.0057481807 -0.00018006287 0.010827164 0.0065974405 -395.16035 0 299400 -395.16035 -395.16035 0.00060006515 0.0045765932 0.0047055277 -0.0074819254 -395.16035 0 299500 -395.16035 -395.16035 -0.0012378853 -0.0021783446 -0.00081927218 -0.00071603929 -395.16035 0 299600 -395.16035 -395.16035 -0.00017706121 2.5211404e-05 1.7433069e-05 -0.00057382809 -395.16035 0 299642 -395.16035 -395.16035 -8.9736439e-06 -8.5620434e-06 -1.0315315e-05 -8.0435736e-06 -395.16035 0 Loop time of 0.850878 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 = -395.15949482 -395.160348729 -395.160348729 Force two-norm initial, final = 0.47383 4.65986e-08 Force max component initial, final = 0.400277 1.23868e-08 Final line search alpha, max atom move = 1 1.23868e-08 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74029 | 0.74029 | 0.74029 | 0.0 | 87.00 Neigh | 0.019739 | 0.019739 | 0.019739 | 0.0 | 2.32 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 2.67 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.10 Other | | 0.06711 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 299642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299642 -395.12881 -395.12881 187.16431 316.73739 -39.498326 284.25386 -395.12881 0 299700 -395.1304 -395.1304 17.880195 8.7128439 29.351107 15.576635 -395.1304 0 299800 -395.13044 -395.13044 -0.066117115 -0.056457436 -0.077668984 -0.064224925 -395.13044 0 299900 -395.13044 -395.13044 0.07073234 0.0043533704 0.019834407 0.18800924 -395.13044 0 300000 -395.13044 -395.13044 0.00052565237 0.0023690689 0.0014161245 -0.0022082363 -395.13044 0 300085 -395.13044 -395.13044 -0.0004473696 -0.0028802917 -0.0019119438 0.0034501267 -395.13044 0 Loop time of 0.389756 on 1 procs for 443 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 = -395.128806044 -395.130443403 -395.130443403 Force two-norm initial, final = 0.524499 5.9896e-06 Force max component initial, final = 0.38025 4.14234e-06 Final line search alpha, max atom move = 1 4.14234e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33071 | 0.33071 | 0.33071 | 0.0 | 84.85 Neigh | 0.018675 | 0.018675 | 0.018675 | 0.0 | 4.79 Comm | 0.010748 | 0.010748 | 0.010748 | 0.0 | 2.76 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.09 Other | | 0.0292 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 Neighbor list builds = 50 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 : 300085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300085 -395.09159 -395.09159 171.28569 240.27976 -25.108015 298.68534 -395.09159 0 300100 -395.09306 -395.09306 -33.761569 -44.605111 -14.097524 -42.582072 -395.09306 0 300200 -395.09338 -395.09338 1.2805466 -0.53912009 1.0953255 3.2854345 -395.09338 0 300300 -395.09338 -395.09338 -0.15159237 -0.9148198 -0.18845028 0.64849297 -395.09338 0 300400 -395.09338 -395.09338 -2.075969 -2.2658731 -4.1976802 0.2356462 -395.09338 0 300500 -395.09338 -395.09338 -0.018841831 -0.053145192 0.044175615 -0.047555915 -395.09338 0 300600 -395.09338 -395.09338 -0.0015150067 -0.0099445513 0.00022721873 0.0051723126 -395.09338 0 300700 -395.09338 -395.09338 0.0090607649 0.0052153207 0.011411299 0.010555675 -395.09338 0 300800 -395.09338 -395.09338 0.00017142762 0.00010671478 0.00022922225 0.00017834583 -395.09338 0 300900 -395.09338 -395.09338 -1.3944176e-06 6.160195e-05 3.8166425e-06 -6.9601845e-05 -395.09338 0 301000 -395.09338 -395.09338 1.0028768e-08 1.4579332e-08 2.2273932e-08 -6.7669595e-09 -395.09338 0 301100 -395.09338 -395.09338 1.2440939e-08 9.1274514e-09 1.2354297e-08 1.5841068e-08 -395.09338 0 301170 -395.09338 -395.09338 -1.9357914e-09 -2.04983e-09 -7.2492597e-10 -3.0326182e-09 -395.09338 0 Loop time of 0.967894 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.09158523 -395.093381475 -395.093381475 Force two-norm initial, final = 0.476623 4.66228e-12 Force max component initial, final = 0.358699 3.64201e-12 Final line search alpha, max atom move = 1 3.64201e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84162 | 0.84162 | 0.84162 | 0.0 | 86.95 Neigh | 0.023636 | 0.023636 | 0.023636 | 0.0 | 2.44 Comm | 0.026169 | 0.026169 | 0.026169 | 0.0 | 2.70 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.09 Other | | 0.07533 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 301170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301170 -395.04708 -395.04708 106.67597 62.328922 -6.4737613 264.17274 -395.04708 0 301200 -395.0485 -395.0485 -56.648006 -20.129433 -98.327216 -51.487368 -395.0485 0 301300 -395.04862 -395.04862 -11.091081 -11.37887 -14.790866 -7.1035062 -395.04862 0 301400 -395.04862 -395.04862 0.69161103 1.7781202 0.36160357 -0.064890686 -395.04862 0 301500 -395.04863 -395.04863 0.22206212 0.42419026 0.1979012 0.044094887 -395.04863 0 301600 -395.04863 -395.04863 0.014270549 -0.0053717857 0.031665728 0.016517705 -395.04863 0 301700 -395.04863 -395.04863 0.0075328099 0.011222745 0.0052345529 0.006141132 -395.04863 0 301800 -395.04863 -395.04863 -0.015739827 -0.027114033 -0.013743893 -0.0063615552 -395.04863 0 301900 -395.04863 -395.04863 -0.00072183536 -0.00075826189 -0.00074060934 -0.00066663484 -395.04863 0 302000 -395.04863 -395.04863 8.7539951e-07 4.6889688e-07 2.9516102e-07 1.8621406e-06 -395.04863 0 302100 -395.04863 -395.04863 -3.2695511e-08 -2.8986315e-08 -3.5914935e-08 -3.3185284e-08 -395.04863 0 302200 -395.04863 -395.04863 1.9871469e-09 7.4870653e-10 1.4153027e-09 3.7974314e-09 -395.04863 0 302207 -395.04863 -395.04863 -6.8058547e-09 -1.082562e-08 -7.9693672e-09 -1.6225771e-09 -395.04863 0 Loop time of 0.920065 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.047075515 -395.048625307 -395.048625307 Force two-norm initial, final = 0.346161 1.70458e-11 Force max component initial, final = 0.317346 1.30078e-11 Final line search alpha, max atom move = 1 1.30078e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79438 | 0.79438 | 0.79438 | 0.0 | 86.34 Neigh | 0.028997 | 0.028997 | 0.028997 | 0.0 | 3.15 Comm | 0.024989 | 0.024989 | 0.024989 | 0.0 | 2.72 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.02 Modify | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.10 Other | | 0.07058 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 77 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 : 302207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302207 -394.99468 -394.99468 31.703973 -154.2869 10.895916 238.5029 -394.99468 0 302300 -394.99624 -394.99624 -7.016066 -7.1687811 -5.8057149 -8.0737019 -394.99624 0 302400 -394.99625 -394.99625 0.10241489 0.10058917 0.066047696 0.14060781 -394.99625 0 302500 -394.99625 -394.99625 0.073413968 0.069714552 0.079499912 0.07102744 -394.99625 0 302600 -394.99625 -394.99625 -0.12353048 -0.15306692 -0.016372793 -0.20115174 -394.99625 0 302700 -394.99625 -394.99625 -0.0024230554 -0.0022371675 -0.0036496765 -0.0013823221 -394.99625 0 302800 -394.99625 -394.99625 0.001675458 0.001026121 0.0026264916 0.0013737615 -394.99625 0 302900 -394.99625 -394.99625 3.6965623e-06 2.0514087e-06 -4.5296395e-06 1.3567918e-05 -394.99625 0 303000 -394.99625 -394.99625 -7.5619309e-09 4.5319671e-09 -4.9970331e-08 2.2752571e-08 -394.99625 0 303008 -394.99625 -394.99625 4.7369835e-08 4.2164e-08 4.560904e-08 5.4336466e-08 -394.99625 0 Loop time of 0.722691 on 1 procs for 801 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 = -394.994683187 -394.996247042 -394.996247042 Force two-norm initial, final = 0.360584 1.07657e-10 Force max component initial, final = 0.28657 6.52735e-11 Final line search alpha, max atom move = 1 6.52735e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62306 | 0.62306 | 0.62306 | 0.0 | 86.21 Neigh | 0.024404 | 0.024404 | 0.024404 | 0.0 | 3.38 Comm | 0.019565 | 0.019565 | 0.019565 | 0.0 | 2.71 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.09 Other | | 0.05485 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 303008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303008 -394.93728 -394.93728 32.059342 -233.20673 33.854432 295.53032 -394.93728 0 303100 -394.93983 -394.93983 -0.4143307 19.306301 14.031292 -34.580584 -394.93983 0 303200 -394.93985 -394.93985 2.9590876 1.740498 6.1000986 1.0366662 -394.93985 0 303300 -394.93985 -394.93985 0.15274963 -0.22652813 0.38116973 0.30360728 -394.93985 0 303400 -394.93985 -394.93985 -0.11043996 -0.11053474 -0.11308249 -0.10770265 -394.93985 0 303500 -394.93985 -394.93985 0.00033728626 0.0013112472 -0.0090032472 0.0087038588 -394.93985 0 303519 -394.93985 -394.93985 0.0019746274 -0.0037977923 0.00040395113 0.0093177235 -394.93985 0 Loop time of 0.480542 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.93728043 -394.939849995 -394.939849995 Force two-norm initial, final = 0.47557 1.63911e-05 Force max component initial, final = 0.355132 1.11941e-05 Final line search alpha, max atom move = 1 1.11941e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39845 | 0.39845 | 0.39845 | 0.0 | 82.92 Neigh | 0.031541 | 0.031541 | 0.031541 | 0.0 | 6.56 Comm | 0.0139 | 0.0139 | 0.0139 | 0.0 | 2.89 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.09 Other | | 0.03613 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 303519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303519 -394.8832 -394.8832 85.962348 -130.77751 42.701951 345.96261 -394.8832 0 303600 -394.88635 -394.88635 3.0825364 13.629955 -11.882849 7.5005035 -394.88635 0 303700 -394.88637 -394.88637 0.81504508 2.3077572 0.52077695 -0.38339894 -394.88637 0 303800 -394.88637 -394.88637 0.23799569 0.21025392 0.12004584 0.3836873 -394.88637 0 303900 -394.88637 -394.88637 -0.53881281 -0.87401246 -0.53563746 -0.2067885 -394.88637 0 304000 -394.88637 -394.88637 -0.079162533 -0.14132454 0.074939272 -0.17110233 -394.88637 0 304100 -394.88637 -394.88637 -0.065506292 0.056888818 -0.13826858 -0.11513911 -394.88637 0 304200 -394.88637 -394.88637 -0.010768847 -0.024452445 0.0054891814 -0.013343278 -394.88637 0 304300 -394.88637 -394.88637 -0.0012299154 -0.00089356295 -0.0020144751 -0.00078170798 -394.88637 0 304400 -394.88637 -394.88637 -0.00049993186 -0.00037107092 -0.00071656121 -0.00041216344 -394.88637 0 304500 -394.88637 -394.88637 -0.00037546498 -0.00022334558 -0.00050730355 -0.00039574582 -394.88637 0 304600 -394.88637 -394.88637 8.8078518e-06 7.4531513e-06 1.0227817e-05 8.7425875e-06 -394.88637 0 304700 -394.88637 -394.88637 -1.6082903e-08 -6.6801503e-09 -2.4527398e-08 -1.7041162e-08 -394.88637 0 304800 -394.88637 -394.88637 6.8331333e-10 1.7227736e-09 1.6884745e-09 -1.361308e-09 -394.88637 0 304900 -394.88637 -394.88637 2.1495776e-09 -4.5793431e-09 7.8008332e-09 3.2272428e-09 -394.88637 0 304968 -394.88637 -394.88637 -1.0271736e-11 9.3484521e-11 -6.1264319e-10 4.8834345e-10 -394.88637 0 Loop time of 1.29988 on 1 procs for 1449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.883203349 -394.886369822 -394.886369822 Force two-norm initial, final = 0.475006 1.41369e-12 Force max component initial, final = 0.415809 7.36415e-13 Final line search alpha, max atom move = 1 7.36415e-13 Iterations, force evaluations = 1449 2898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1403 | 1.1403 | 1.1403 | 0.0 | 87.73 Neigh | 0.02222 | 0.02222 | 0.02222 | 0.0 | 1.71 Comm | 0.034491 | 0.034491 | 0.034491 | 0.0 | 2.65 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0012858 | 0.0012858 | 0.0012858 | 0.0 | 0.10 Other | | 0.1013 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 304968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304968 -394.8357 -394.8357 98.22453 -56.80725 32.344945 319.13589 -394.8357 0 305000 -394.83818 -394.83818 0.86006288 10.341609 1.4959108 -9.2573312 -394.83818 0 305100 -394.8383 -394.8383 2.6366954 3.2299511 2.3739796 2.3061556 -394.8383 0 305200 -394.83831 -394.83831 0.29700136 -1.0563158 0.11220357 1.8351164 -394.83831 0 305300 -394.83831 -394.83831 -0.022652638 -0.17348294 -0.050840563 0.15636559 -394.83831 0 305400 -394.83831 -394.83831 0.031267879 0.015230404 0.01031039 0.068262843 -394.83831 0 305423 -394.83831 -394.83831 0.036313024 0.041810424 0.030595021 0.036533626 -394.83831 0 Loop time of 0.426496 on 1 procs for 455 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 = -394.835701784 -394.838306227 -394.838306227 Force two-norm initial, final = 0.418403 7.89382e-05 Force max component initial, final = 0.383665 5.02862e-05 Final line search alpha, max atom move = 1 5.02862e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35521 | 0.35521 | 0.35521 | 0.0 | 83.29 Neigh | 0.027519 | 0.027519 | 0.027519 | 0.0 | 6.45 Comm | 0.012158 | 0.012158 | 0.012158 | 0.0 | 2.85 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.09 Other | | 0.03113 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 305423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305423 -394.7938 -394.7938 111.91589 -11.686168 23.065214 324.36861 -394.7938 0 305500 -394.79615 -394.79615 -4.683208 -18.121862 7.4180812 -3.3458428 -394.79615 0 305600 -394.79619 -394.79619 0.32476987 0.099920416 0.46746691 0.40692229 -394.79619 0 305700 -394.7962 -394.7962 0.19235636 -0.084365655 0.52209323 0.13934152 -394.7962 0 305800 -394.7962 -394.7962 0.14163098 0.11632521 0.13532211 0.17324562 -394.7962 0 305900 -394.7962 -394.7962 -0.063333192 -0.023560559 0.03323865 -0.19967767 -394.7962 0 306000 -394.7962 -394.7962 0.0076197936 0.0060564609 0.0088149332 0.0079879868 -394.7962 0 306100 -394.7962 -394.7962 -7.3899576e-05 -4.5147783e-06 3.0098392e-05 -0.00024728234 -394.7962 0 306200 -394.7962 -394.7962 3.3370825e-08 1.8580635e-07 -4.4518437e-07 3.5949049e-07 -394.7962 0 306300 -394.7962 -394.7962 -1.6978094e-08 1.8635912e-08 1.4468625e-09 -7.1017056e-08 -394.7962 0 306399 -394.7962 -394.7962 3.5486631e-09 5.0360938e-09 -1.084585e-09 6.6944805e-09 -394.7962 0 Loop time of 0.885828 on 1 procs for 976 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 = -394.793800968 -394.796195188 -394.796195188 Force two-norm initial, final = 0.415468 1.16014e-11 Force max component initial, final = 0.390054 8.04968e-12 Final line search alpha, max atom move = 1 8.04968e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76333 | 0.76333 | 0.76333 | 0.0 | 86.17 Neigh | 0.029815 | 0.029815 | 0.029815 | 0.0 | 3.37 Comm | 0.02392 | 0.02392 | 0.02392 | 0.0 | 2.70 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00087976 | 0.00087976 | 0.00087976 | 0.0 | 0.10 Other | | 0.0677 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 79 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 : 306399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306399 -394.75862 -394.75862 123.75107 18.972601 12.374195 339.90643 -394.75862 0 306400 -394.75869 -394.75869 -127.555 -174.67346 -170.85198 -37.139553 -394.75869 0 306500 -394.76083 -394.76083 -0.15584624 1.2337619 -6.06954 4.3682394 -394.76083 0 306600 -394.76085 -394.76085 -0.035384627 0.067405225 -0.2215069 0.04794779 -394.76085 0 306700 -394.76085 -394.76085 0.025882467 -0.15356984 -0.095375958 0.3265932 -394.76085 0 306800 -394.76085 -394.76085 0.02948649 0.040575587 -0.061313145 0.10919703 -394.76085 0 306872 -394.76085 -394.76085 0.0095755229 -0.016837823 0.02970456 0.015859832 -394.76085 0 Loop time of 0.60601 on 1 procs for 473 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.758622861 -394.760851096 -394.760851096 Force two-norm initial, final = 0.430077 4.67395e-05 Force max component initial, final = 0.408845 3.57385e-05 Final line search alpha, max atom move = 1 3.57385e-05 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4861 | 0.4861 | 0.4861 | 0.0 | 80.21 Neigh | 0.056916 | 0.056916 | 0.056916 | 0.0 | 9.39 Comm | 0.016519 | 0.016519 | 0.016519 | 0.0 | 2.73 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.07 Other | | 0.04596 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 92 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 : 306872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306872 -394.73114 -394.73114 127.29853 40.526255 -0.19404102 341.56339 -394.73114 0 306900 -394.73283 -394.73283 15.460581 15.478887 10.763069 20.139786 -394.73283 0 307000 -394.73304 -394.73304 -2.8512879 -4.7696427 5.1998176 -8.9840386 -394.73304 0 307100 -394.73304 -394.73304 0.96197521 -0.018292151 1.9007962 1.0034216 -394.73304 0 307200 -394.73304 -394.73304 -0.09575145 0.1232132 -0.38754868 -0.022918867 -394.73304 0 307300 -394.73304 -394.73304 0.0017390181 0.017480524 -0.018539125 0.0062756556 -394.73304 0 307400 -394.73304 -394.73304 0.009510169 0.0044401287 0.00079658077 0.023293797 -394.73304 0 307500 -394.73304 -394.73304 0.011857767 0.013792543 0.01610949 0.0056712692 -394.73304 0 307600 -394.73304 -394.73304 -0.014528757 -0.016440276 -0.012708463 -0.014437534 -394.73304 0 307700 -394.73304 -394.73304 1.0377054e-08 7.1841915e-08 4.0437606e-07 -4.4508681e-07 -394.73304 0 307800 -394.73304 -394.73304 -3.6969042e-09 -1.8178951e-08 1.6667525e-08 -9.5792867e-09 -394.73304 0 307809 -394.73304 -394.73304 4.978642e-08 1.2868698e-08 6.0452612e-08 7.6037951e-08 -394.73304 0 Loop time of 0.824882 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 = -394.731142347 -394.733039834 -394.733039834 Force two-norm initial, final = 0.429739 1.20912e-10 Force max component initial, final = 0.410949 9.14786e-11 Final line search alpha, max atom move = 1 9.14786e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71081 | 0.71081 | 0.71081 | 0.0 | 86.17 Neigh | 0.028364 | 0.028364 | 0.028364 | 0.0 | 3.44 Comm | 0.022182 | 0.022182 | 0.022182 | 0.0 | 2.69 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.03 Modify | 0.00080132 | 0.00080132 | 0.00080132 | 0.0 | 0.10 Other | | 0.06248 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 74 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 : 307809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307809 -394.71149 -394.71149 120.95732 60.840226 -10.866044 312.89777 -394.71149 0 307900 -394.71284 -394.71284 -10.517257 3.2702571 -30.045351 -4.7766761 -394.71284 0 308000 -394.71287 -394.71287 0.26879385 0.29023918 0.2909167 0.22522568 -394.71287 0 308100 -394.71287 -394.71287 0.044095162 0.050568944 0.023525119 0.058191424 -394.71287 0 308200 -394.71287 -394.71287 0.0057629309 0.019284168 0.00078503647 -0.0027804117 -394.71287 0 308300 -394.71287 -394.71287 0.0012035706 0.0037453723 -0.00029802762 0.00016336723 -394.71287 0 308400 -394.71287 -394.71287 0.0013149366 0.001940259 0.00032108286 0.001683468 -394.71287 0 308500 -394.71287 -394.71287 0.00058595479 0.00075816424 0.00046824702 0.0005314531 -394.71287 0 308600 -394.71287 -394.71287 0.00017503456 0.00020083609 0.00017257607 0.00015169153 -394.71287 0 308700 -394.71287 -394.71287 6.07289e-08 1.7645154e-07 1.5414921e-07 -1.4841405e-07 -394.71287 0 308800 -394.71287 -394.71287 -2.6799963e-09 -1.1109884e-08 -3.1016898e-10 3.3800639e-09 -394.71287 0 308821 -394.71287 -394.71287 7.7577184e-09 8.015431e-09 6.9260702e-09 8.3316539e-09 -394.71287 0 Loop time of 0.887612 on 1 procs for 1012 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.711490796 -394.712872451 -394.712872451 Force two-norm initial, final = 0.395379 1.71558e-11 Force max component initial, final = 0.376561 1.00262e-11 Final line search alpha, max atom move = 1 1.00262e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76339 | 0.76339 | 0.76339 | 0.0 | 86.01 Neigh | 0.03159 | 0.03159 | 0.03159 | 0.0 | 3.56 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 2.70 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.10 Other | | 0.06762 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 84 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 : 308821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308821 -394.69884 -394.69884 103.44268 74.867046 -16.682492 252.14349 -394.69884 0 308900 -394.69962 -394.69962 -0.05706014 -1.5507385 1.9840729 -0.6045149 -394.69962 0 309000 -394.69964 -394.69964 0.17046942 -0.84764126 1.8658015 -0.50675195 -394.69964 0 309100 -394.69964 -394.69964 -0.22421462 -0.33385263 -0.49325657 0.15446535 -394.69964 0 309200 -394.69964 -394.69964 0.0012204712 -0.024325673 0.014356785 0.013630302 -394.69964 0 309300 -394.69964 -394.69964 0.0044198257 0.0057402546 -0.0017032812 0.0092225038 -394.69964 0 309400 -394.69964 -394.69964 -0.0010084305 0.0054383722 -0.0012041609 -0.0072595027 -394.69964 0 309500 -394.69964 -394.69964 0.00078221868 -0.0014116992 0.0019720946 0.0017862607 -394.69964 0 309600 -394.69964 -394.69964 -2.3256924e-06 -5.6341782e-06 -2.5060904e-06 1.1631914e-06 -394.69964 0 309608 -394.69964 -394.69964 -4.3646711e-05 -2.0309076e-05 -2.876169e-05 -8.1869367e-05 -394.69964 0 Loop time of 0.717549 on 1 procs for 787 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 = -394.698836809 -394.699637728 -394.699637728 Force two-norm initial, final = 0.324693 1.11931e-07 Force max component initial, final = 0.303519 9.85464e-08 Final line search alpha, max atom move = 1 9.85464e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62121 | 0.62121 | 0.62121 | 0.0 | 86.57 Neigh | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.74 Comm | 0.019451 | 0.019451 | 0.019451 | 0.0 | 2.71 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.09 Other | | 0.05644 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 52 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 : 309608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309608 -394.69203 -394.69203 70.070654 68.647933 -19.196599 160.76063 -394.69203 0 309700 -394.69233 -394.69233 -1.4189975 -0.5499539 -1.5684233 -2.1386155 -394.69233 0 309800 -394.69233 -394.69233 -0.58952295 0.31582503 -0.91618054 -1.1682134 -394.69233 0 309900 -394.69233 -394.69233 -0.60911853 -0.14284309 -0.57508668 -1.1094258 -394.69233 0 310000 -394.69233 -394.69233 0.86236416 1.2467253 1.0174472 0.32291994 -394.69233 0 310100 -394.69233 -394.69233 -0.16397835 -0.093907225 -0.003058373 -0.39496946 -394.69233 0 310200 -394.69233 -394.69233 0.091005243 0.054109919 0.083091893 0.13581392 -394.69233 0 310300 -394.69233 -394.69233 0.033079548 0.051596312 0.04285048 0.0047918538 -394.69233 0 310400 -394.69233 -394.69233 -0.00064492832 0.0010463058 0.00027461998 -0.0032557107 -394.69233 0 310495 -394.69233 -394.69233 -3.9566816e-05 -0.0014000867 0.00090063832 0.00038074796 -394.69233 0 Loop time of 0.777951 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.692030283 -394.692331743 -394.692331743 Force two-norm initial, final = 0.215511 2.9463e-06 Force max component initial, final = 0.193554 1.68581e-06 Final line search alpha, max atom move = 1 1.68581e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67927 | 0.67927 | 0.67927 | 0.0 | 87.32 Neigh | 0.016277 | 0.016277 | 0.016277 | 0.0 | 2.09 Comm | 0.020796 | 0.020796 | 0.020796 | 0.0 | 2.67 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.02 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.10 Other | | 0.0607 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 310495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310495 -394.69024 -394.69024 21.282281 37.820393 -22.947132 48.973583 -394.69024 0 310500 -394.69025 -394.69025 32.672346 28.716747 -2.7808183 72.081109 -394.69025 0 310600 -394.69028 -394.69028 -0.8937783 -1.0763921 -0.4984788 -1.106464 -394.69028 0 310700 -394.69028 -394.69028 -0.013475016 0.12127972 0.16582894 -0.32753371 -394.69028 0 310800 -394.69028 -394.69028 0.089812192 0.080168384 0.22353638 -0.034268185 -394.69028 0 310900 -394.69028 -394.69028 0.0074025718 0.0095494945 0.0095876123 0.0030706087 -394.69028 0 311000 -394.69028 -394.69028 0.005862145 0.0077496828 0.0029447515 0.0068920006 -394.69028 0 311100 -394.69028 -394.69028 0.00045719893 -0.0013530751 0.0028343516 -0.00010967973 -394.69028 0 311200 -394.69028 -394.69028 0.00091034343 0.00090620082 0.00095508648 0.00086974298 -394.69028 0 311300 -394.69028 -394.69028 6.1729814e-06 7.4949166e-06 5.6956473e-06 5.3283802e-06 -394.69028 0 311400 -394.69028 -394.69028 8.0509367e-08 1.0240104e-07 5.2704166e-08 8.6422901e-08 -394.69028 0 311438 -394.69028 -394.69028 3.0726034e-10 7.9301087e-10 -8.6266121e-10 9.9143136e-10 -394.69028 0 Loop time of 0.805329 on 1 procs for 943 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.690241809 -394.690276572 -394.690276572 Force two-norm initial, final = 0.0803851 3.52859e-12 Force max component initial, final = 0.0589714 1.19382e-12 Final line search alpha, max atom move = 1 1.19382e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71601 | 0.71601 | 0.71601 | 0.0 | 88.91 Neigh | 0.0042672 | 0.0042672 | 0.0042672 | 0.0 | 0.53 Comm | 0.02072 | 0.02072 | 0.02072 | 0.0 | 2.57 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.10 Other | | 0.0633 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 311438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311438 -394.69339 -394.69339 -28.581783 2.2030044 -25.519809 -62.428543 -394.69339 0 311500 -394.69348 -394.69348 0.087573547 0.13673486 1.0588893 -0.93290353 -394.69348 0 311600 -394.69348 -394.69348 -0.68079461 -0.11019967 -1.2938233 -0.63836083 -394.69348 0 311700 -394.69348 -394.69348 -0.97922546 -1.0691799 -1.4518515 -0.41664497 -394.69348 0 311800 -394.69348 -394.69348 -0.0082882189 0.026998532 -0.066480305 0.014617117 -394.69348 0 311900 -394.69348 -394.69348 0.061831597 0.061377035 -0.023560284 0.14767804 -394.69348 0 312000 -394.69348 -394.69348 0.020150136 0.044808995 -0.0086217517 0.024263166 -394.69348 0 312100 -394.69348 -394.69348 0.039132791 0.011070754 0.067817304 0.038510314 -394.69348 0 312200 -394.69348 -394.69348 0.0043439363 0.0053962772 0.0063592531 0.0012762786 -394.69348 0 312300 -394.69348 -394.69348 0.0031396607 0.0094623085 -0.0060732091 0.0060298826 -394.69348 0 312400 -394.69348 -394.69348 0.00024454908 0.0006856177 0.00040277931 -0.00035474977 -394.69348 0 312500 -394.69348 -394.69348 3.9997122e-05 1.2376631e-05 -6.6778164e-05 0.0001743929 -394.69348 0 312600 -394.69348 -394.69348 -3.0440953e-08 -7.8119711e-08 3.2345166e-08 -4.5548315e-08 -394.69348 0 312700 -394.69348 -394.69348 4.5314586e-09 2.6085285e-09 8.4693423e-09 2.5165049e-09 -394.69348 0 312800 -394.69348 -394.69348 2.4229021e-09 3.1336931e-09 4.1179015e-09 1.7111733e-11 -394.69348 0 312829 -394.69348 -394.69348 -6.9383639e-10 -1.3295132e-09 -4.0034739e-10 -3.5164853e-10 -394.69348 0 Loop time of 1.24485 on 1 procs for 1391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.693388296 -394.693483732 -394.693483732 Force two-norm initial, final = 0.0850595 2.22174e-12 Force max component initial, final = 0.075176 1.60086e-12 Final line search alpha, max atom move = 1 1.60086e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 88.25 Neigh | 0.012364 | 0.012364 | 0.012364 | 0.0 | 0.99 Comm | 0.033067 | 0.033067 | 0.033067 | 0.0 | 2.66 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.02 Modify | 0.0012186 | 0.0012186 | 0.0012186 | 0.0 | 0.10 Other | | 0.09936 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 312829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312829 -394.70225 -394.70225 -65.494798 -14.770799 -21.418932 -160.29466 -394.70225 0 312900 -394.70268 -394.70268 -1.9542179 -1.9668946 -1.8621032 -2.0336558 -394.70268 0 313000 -394.70269 -394.70269 0.16555916 0.20017101 0.025733784 0.27077267 -394.70269 0 313100 -394.70269 -394.70269 0.072953026 0.14448862 0.022752356 0.0516181 -394.70269 0 313200 -394.70269 -394.70269 -0.013156601 -0.01935557 0.12890787 -0.14902211 -394.70269 0 313300 -394.70269 -394.70269 0.0021430006 -0.0044707357 0.0055124126 0.0053873249 -394.70269 0 313400 -394.70269 -394.70269 0.0010975042 0.0064485358 -0.011884399 0.0087283755 -394.70269 0 313488 -394.70269 -394.70269 0.00048207583 0.00059157501 0.00031618871 0.00053846378 -394.70269 0 Loop time of 0.61136 on 1 procs for 659 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 = -394.702247072 -394.702692493 -394.702692493 Force two-norm initial, final = 0.202345 1.67277e-06 Force max component initial, final = 0.193014 7.12215e-07 Final line search alpha, max atom move = 1 7.12215e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52203 | 0.52203 | 0.52203 | 0.0 | 85.39 Neigh | 0.024153 | 0.024153 | 0.024153 | 0.0 | 3.95 Comm | 0.016754 | 0.016754 | 0.016754 | 0.0 | 2.74 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.09 Other | | 0.04774 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 313488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313488 -394.71832 -394.71832 -93.185171 -18.559782 -16.773321 -244.22241 -394.71832 0 313500 -394.71911 -394.71911 -2.6553054 29.464818 -50.356725 12.925991 -394.71911 0 313600 -394.71932 -394.71932 -1.9449367 0.078336525 -2.008596 -3.9045508 -394.71932 0 313700 -394.71933 -394.71933 -0.97563716 -2.4120992 -0.2617951 -0.25301712 -394.71933 0 313800 -394.71933 -394.71933 -0.45231758 -0.40670454 -0.89770636 -0.052541824 -394.71933 0 313900 -394.71933 -394.71933 -0.047922895 -0.05805127 -0.049245235 -0.036472179 -394.71933 0 314000 -394.71933 -394.71933 0.016291112 0.14842943 -0.31273231 0.21317621 -394.71933 0 314100 -394.71933 -394.71933 0.01037965 0.016267394 0.042689453 -0.027817897 -394.71933 0 314200 -394.71933 -394.71933 0.006479274 -0.0055271833 0.012803124 0.012161881 -394.71933 0 314300 -394.71933 -394.71933 0.0001555117 0.00017187421 0.00010194739 0.00019271348 -394.71933 0 314400 -394.71933 -394.71933 -7.407581e-06 -1.154326e-05 -1.2909263e-05 2.2297801e-06 -394.71933 0 314500 -394.71933 -394.71933 -1.8978493e-06 -3.6011091e-06 -4.1250714e-07 -1.6799319e-06 -394.71933 0 314600 -394.71933 -394.71933 2.307561e-08 -4.4135144e-08 7.6042712e-08 3.7319262e-08 -394.71933 0 314658 -394.71933 -394.71933 -5.5409646e-10 -9.818411e-10 -7.5051846e-11 -6.0539642e-10 -394.71933 0 Loop time of 1.04124 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.718319224 -394.719328212 -394.719328212 Force two-norm initial, final = 0.305444 1.86671e-12 Force max component initial, final = 0.294031 1.18182e-12 Final line search alpha, max atom move = 1 1.18182e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91179 | 0.91179 | 0.91179 | 0.0 | 87.57 Neigh | 0.016342 | 0.016342 | 0.016342 | 0.0 | 1.57 Comm | 0.027735 | 0.027735 | 0.027735 | 0.0 | 2.66 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.03 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.10 Other | | 0.08403 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 314658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314658 -394.74346 -394.74346 -120.46919 -22.813672 -18.880768 -319.71314 -394.74346 0 314700 -394.74507 -394.74507 -19.82341 -13.098272 -45.696584 -0.67537317 -394.74507 0 314800 -394.74518 -394.74518 -0.22186657 -0.77786504 0.90849549 -0.79623015 -394.74518 0 314900 -394.74519 -394.74519 0.28363934 0.36539448 0.12694799 0.35857554 -394.74519 0 315000 -394.74519 -394.74519 0.4230253 0.68014175 0.6614833 -0.072549161 -394.74519 0 315100 -394.74519 -394.74519 -0.30586728 -0.1683781 -0.50443586 -0.24478789 -394.74519 0 315200 -394.74519 -394.74519 -0.16867754 -0.18992114 -0.087498671 -0.2286128 -394.74519 0 315300 -394.74519 -394.74519 -0.12704117 -0.040339636 -0.16710323 -0.17368065 -394.74519 0 315400 -394.74519 -394.74519 -0.057767871 -0.050546663 -0.053774983 -0.068981965 -394.74519 0 315500 -394.74519 -394.74519 0.014173857 0.0081122644 0.021818015 0.012591291 -394.74519 0 315600 -394.74519 -394.74519 0.0117023 0.025370318 -0.01370472 0.023441301 -394.74519 0 315700 -394.74519 -394.74519 0.020119421 0.024370979 0.020532055 0.015455227 -394.74519 0 315800 -394.74519 -394.74519 0.0092216793 0.012887296 0.015220758 -0.00044301617 -394.74519 0 315900 -394.74519 -394.74519 0.00022182761 -9.0019872e-05 0.00067751684 7.7985854e-05 -394.74519 0 316000 -394.74519 -394.74519 5.5320984e-05 4.9871974e-05 2.3845862e-05 9.2245117e-05 -394.74519 0 316100 -394.74519 -394.74519 7.3865022e-08 -2.6184039e-07 -1.3165517e-06 1.7999871e-06 -394.74519 0 316200 -394.74519 -394.74519 8.6862017e-09 5.3877223e-08 2.5530225e-08 -5.3348843e-08 -394.74519 0 316241 -394.74519 -394.74519 6.6013461e-09 4.8336139e-09 3.5925352e-09 1.1377889e-08 -394.74519 0 Loop time of 1.4536 on 1 procs for 1583 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 = -394.743460731 -394.7451891 -394.7451891 Force two-norm initial, final = 0.399317 1.55984e-11 Force max component initial, final = 0.384838 1.36965e-11 Final line search alpha, max atom move = 1 1.36965e-11 Iterations, force evaluations = 1583 3166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2515 | 1.2515 | 1.2515 | 0.0 | 86.10 Neigh | 0.044592 | 0.044592 | 0.044592 | 0.0 | 3.07 Comm | 0.039848 | 0.039848 | 0.039848 | 0.0 | 2.74 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.02 Modify | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.10 Other | | 0.1158 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 114 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 : 316241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316241 -394.77938 -394.77938 -148.92862 -31.044566 -29.567626 -386.17368 -394.77938 0 316300 -394.78176 -394.78176 73.601862 1.5546758 115.7702 103.48071 -394.78176 0 316400 -394.78187 -394.78187 -0.31344259 -0.43911945 -0.38011508 -0.12109323 -394.78187 0 316500 -394.78187 -394.78187 0.23264502 0.50617728 0.16281829 0.028939495 -394.78187 0 316600 -394.78187 -394.78187 -0.55009242 -0.3374456 -0.46026657 -0.85256508 -394.78187 0 316700 -394.78187 -394.78187 -0.030812503 -0.026663917 -0.036894883 -0.028878708 -394.78187 0 316800 -394.78187 -394.78187 -0.012478242 -0.0079322807 -0.016438906 -0.013063539 -394.78187 0 316900 -394.78187 -394.78187 -0.058182298 -0.10059733 -0.022634633 -0.051314927 -394.78187 0 317000 -394.78187 -394.78187 -0.00054381757 0.00019120044 -0.00075363509 -0.0010690181 -394.78187 0 317100 -394.78187 -394.78187 1.8932214e-05 1.8260597e-05 1.020218e-06 3.7515826e-05 -394.78187 0 317200 -394.78187 -394.78187 8.1801414e-09 1.3807654e-08 5.4972413e-09 5.2355287e-09 -394.78187 0 317210 -394.78187 -394.78187 6.9982057e-08 6.9402165e-07 -1.2784328e-07 -3.5623219e-07 -394.78187 0 Loop time of 0.913199 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 = -394.779377516 -394.781873879 -394.781873879 Force two-norm initial, final = 0.483016 9.52692e-10 Force max component initial, final = 0.464709 8.34861e-10 Final line search alpha, max atom move = 1 8.34861e-10 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77784 | 0.77784 | 0.77784 | 0.0 | 85.18 Neigh | 0.035587 | 0.035587 | 0.035587 | 0.0 | 3.90 Comm | 0.025721 | 0.025721 | 0.025721 | 0.0 | 2.82 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.09 Other | | 0.07302 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 84 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 : 317210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317210 -394.82722 -394.82722 -168.76409 -25.74542 -43.26416 -437.2827 -394.82722 0 317300 -394.8303 -394.8303 1.9262402 1.5625257 0.88543063 3.3307643 -394.8303 0 317400 -394.83035 -394.83035 -0.0497802 0.040531954 -0.046395357 -0.1434772 -394.83035 0 317500 -394.83035 -394.83035 0.2208112 0.69933514 -0.064168296 0.027266749 -394.83035 0 317600 -394.83035 -394.83035 -0.11831969 -0.07587387 -0.10266459 -0.17642062 -394.83035 0 317700 -394.83035 -394.83035 0.022260982 0.030236062 0.026116706 0.010430177 -394.83035 0 317800 -394.83035 -394.83035 0.0050724575 0.0072207584 0.00063065871 0.0073659554 -394.83035 0 317900 -394.83035 -394.83035 0.038864682 0.082205513 0.012600904 0.021787628 -394.83035 0 318000 -394.83035 -394.83035 0.00027052779 -0.00039188677 0.00098399795 0.0002194722 -394.83035 0 318100 -394.83035 -394.83035 9.8427671e-06 7.218475e-05 -7.8950015e-06 -3.4761447e-05 -394.83035 0 318200 -394.83035 -394.83035 2.5056308e-06 -8.4677389e-06 2.0301607e-05 -4.3169759e-06 -394.83035 0 318300 -394.83035 -394.83035 -8.957491e-07 -9.7301483e-07 -9.9409938e-07 -7.201331e-07 -394.83035 0 318400 -394.83035 -394.83035 -1.2327228e-08 1.4406716e-09 -3.9367071e-08 9.4471528e-10 -394.83035 0 318500 -394.83035 -394.83035 -4.2238772e-09 -1.2653296e-08 -2.932382e-09 2.914046e-09 -394.83035 0 318600 -394.83035 -394.83035 8.9778988e-09 8.8055169e-09 3.2403826e-09 1.4887797e-08 -394.83035 0 318661 -394.83035 -394.83035 -4.7935437e-09 -5.2669649e-09 -3.8839462e-09 -5.22972e-09 -394.83035 0 Loop time of 1.31697 on 1 procs for 1451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.827215952 -394.830347399 -394.830347399 Force two-norm initial, final = 0.547052 1.02889e-11 Force max component initial, final = 0.526038 6.33336e-12 Final line search alpha, max atom move = 1 6.33336e-12 Iterations, force evaluations = 1451 2902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1401 | 1.1401 | 1.1401 | 0.0 | 86.57 Neigh | 0.034005 | 0.034005 | 0.034005 | 0.0 | 2.58 Comm | 0.035861 | 0.035861 | 0.035861 | 0.0 | 2.72 Output | 0.00028849 | 0.00028849 | 0.00028849 | 0.0 | 0.02 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.10 Other | | 0.1055 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 318661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318661 -394.88707 -394.88707 -172.28858 4.2920855 -53.727651 -467.43018 -394.88707 0 318700 -394.89043 -394.89043 -8.4678145 -140.95757 17.151404 98.40272 -394.89043 0 318800 -394.89061 -394.89061 1.6530881 -0.20482948 -7.6693226 12.833416 -394.89061 0 318900 -394.89063 -394.89063 0.3773539 0.028405448 0.54364593 0.56001031 -394.89063 0 319000 -394.89063 -394.89063 0.67997598 1.5414459 0.21418371 0.28429832 -394.89063 0 319100 -394.89063 -394.89063 -0.054770874 -0.015262723 -0.1040814 -0.044968498 -394.89063 0 319200 -394.89063 -394.89063 -0.069770283 0.042497156 -0.17593622 -0.075871782 -394.89063 0 319300 -394.89063 -394.89063 -0.0051680217 -0.0098889503 -0.00059442386 -0.005020691 -394.89063 0 319400 -394.89063 -394.89063 -0.00018375902 3.3225011e-05 -0.00043485313 -0.00014964893 -394.89063 0 319500 -394.89063 -394.89063 -1.2639101e-07 -3.3856733e-07 2.3414133e-07 -2.7474704e-07 -394.89063 0 319600 -394.89063 -394.89063 -4.30139e-08 1.6495233e-08 -2.0524843e-07 5.9711497e-08 -394.89063 0 319700 -394.89063 -394.89063 -7.1764859e-10 -9.743659e-11 -1.2509966e-09 -8.045126e-10 -394.89063 0 319729 -394.89063 -394.89063 -3.1528529e-09 -2.6230079e-09 -2.3648162e-09 -4.4707347e-09 -394.89063 0 Loop time of 1.00676 on 1 procs for 1068 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 = -394.887071729 -394.890627377 -394.890627377 Force two-norm initial, final = 0.585093 7.27733e-12 Force max component initial, final = 0.5621 5.37685e-12 Final line search alpha, max atom move = 1 5.37685e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81509 | 0.81509 | 0.81509 | 0.0 | 80.96 Neigh | 0.085986 | 0.085986 | 0.085986 | 0.0 | 8.54 Comm | 0.030139 | 0.030139 | 0.030139 | 0.0 | 2.99 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.09 Other | | 0.07438 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 228 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319729 -394.95781 -394.95781 -161.32528 67.206585 -60.990105 -490.19232 -394.95781 0 319800 -394.96172 -394.96172 13.435602 25.930691 3.5881336 10.787981 -394.96172 0 319900 -394.96187 -394.96187 -4.1962529 5.4805446 -3.0479161 -15.021387 -394.96187 0 320000 -394.96187 -394.96187 -0.71272943 -0.84064045 -0.30240579 -0.99514203 -394.96187 0 320100 -394.96187 -394.96187 -0.35637466 -0.5105798 0.20027716 -0.75882135 -394.96187 0 320200 -394.96187 -394.96187 -0.29103483 -0.32683866 -0.1536248 -0.39264102 -394.96187 0 320300 -394.96187 -394.96187 -0.48927756 -0.55984201 -0.51567332 -0.39231735 -394.96187 0 320400 -394.96187 -394.96187 -0.19698205 -0.18421241 -0.14994791 -0.25678583 -394.96187 0 320500 -394.96187 -394.96187 -0.057146654 -0.068331206 -0.073953524 -0.029155231 -394.96187 0 320600 -394.96187 -394.96187 0.002944265 -0.019825948 0.017479311 0.011179432 -394.96187 0 320700 -394.96187 -394.96187 -0.00011897739 -0.0014713797 0.00081323741 0.00030121012 -394.96187 0 320800 -394.96187 -394.96187 -0.00014575714 -0.00033815558 -0.0018232134 0.0017240976 -394.96187 0 320900 -394.96187 -394.96187 -3.6293269e-06 6.075974e-05 -6.6116912e-06 -6.5036029e-05 -394.96187 0 321000 -394.96187 -394.96187 -2.6981267e-08 1.1893379e-08 -2.8998125e-08 -6.3839054e-08 -394.96187 0 321089 -394.96187 -394.96187 2.9823557e-10 5.6490577e-10 8.4008281e-11 2.4579265e-10 -394.96187 0 Loop time of 1.1915 on 1 procs for 1360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.957810674 -394.961873597 -394.961873597 Force two-norm initial, final = 0.620315 2.71017e-12 Force max component initial, final = 0.589258 6.78692e-13 Final line search alpha, max atom move = 1 6.78692e-13 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0218 | 1.0218 | 1.0218 | 0.0 | 85.76 Neigh | 0.04136 | 0.04136 | 0.04136 | 0.0 | 3.47 Comm | 0.0334 | 0.0334 | 0.0334 | 0.0 | 2.80 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0011735 | 0.0011735 | 0.0011735 | 0.0 | 0.10 Other | | 0.09354 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 104 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 : 321089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321089 -395.03719 -395.03719 -121.85834 178.1402 -61.1804 -482.53482 -395.03719 0 321100 -395.03994 -395.03994 143.41886 -2.8416958 295.36586 137.7324 -395.03994 0 321200 -395.04097 -395.04097 -1.8845207 0.20364612 -4.4489769 -1.4082314 -395.04097 0 321300 -395.04099 -395.04099 -0.91474503 -1.801156 -0.19171781 -0.75136132 -395.04099 0 321400 -395.04099 -395.04099 0.29677517 0.15587628 0.48829202 0.2461572 -395.04099 0 321500 -395.04099 -395.04099 -0.021102443 -0.021231954 -0.059479702 0.017404326 -395.04099 0 321600 -395.04099 -395.04099 0.0040530335 -0.0086854094 0.032856783 -0.012012273 -395.04099 0 321607 -395.04099 -395.04099 -0.0331121 -0.017765882 -0.046836267 -0.034734151 -395.04099 0 Loop time of 0.482798 on 1 procs for 518 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 = -395.037186731 -395.040986439 -395.040986439 Force two-norm initial, final = 0.643079 8.00109e-05 Force max component initial, final = 0.579852 5.62733e-05 Final line search alpha, max atom move = 1 5.62733e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40051 | 0.40051 | 0.40051 | 0.0 | 82.96 Neigh | 0.030086 | 0.030086 | 0.030086 | 0.0 | 6.23 Comm | 0.014254 | 0.014254 | 0.014254 | 0.0 | 2.95 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.09 Other | | 0.0374 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 321607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321607 -395.11664 -395.11664 -78.508703 187.81585 -35.253138 -388.08882 -395.11664 0 321700 -395.11888 -395.11888 -0.52735301 1.2154938 0.75415886 -3.5517117 -395.11888 0 321800 -395.1189 -395.1189 -0.32942969 -0.29578244 -0.14732331 -0.54518332 -395.1189 0 321900 -395.1189 -395.1189 0.69453403 0.30565421 0.90909993 0.86884795 -395.1189 0 322000 -395.1189 -395.1189 -0.053154834 -0.042853897 -0.004267522 -0.11234308 -395.1189 0 322100 -395.1189 -395.1189 -0.023867191 -0.035118663 -0.013194404 -0.023288506 -395.1189 0 322200 -395.1189 -395.1189 -0.018771277 -0.02519575 -0.033226706 0.0021086265 -395.1189 0 322300 -395.1189 -395.1189 -0.011254459 -0.023152898 -0.00011010106 -0.010500378 -395.1189 0 322400 -395.1189 -395.1189 0.0060062153 -0.0076185089 0.010996711 0.014640444 -395.1189 0 322500 -395.1189 -395.1189 -9.1220274e-05 -0.00018296656 -7.5176609e-05 -1.5517649e-05 -395.1189 0 322600 -395.1189 -395.1189 2.2707032e-05 3.7733631e-05 1.5169447e-05 1.5218017e-05 -395.1189 0 322700 -395.1189 -395.1189 -8.993094e-09 2.628214e-08 -1.2963465e-07 7.6373226e-08 -395.1189 0 322800 -395.1189 -395.1189 -4.4009011e-09 -3.6844095e-09 -5.688438e-09 -3.8298558e-09 -395.1189 0 322811 -395.1189 -395.1189 1.0205167e-09 -1.729627e-08 5.7695067e-09 1.4588314e-08 -395.1189 0 Loop time of 1.07034 on 1 procs for 1204 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 = -395.116638144 -395.118897714 -395.118897714 Force two-norm initial, final = 0.53613 2.83313e-11 Force max component initial, final = 0.466248 2.07693e-11 Final line search alpha, max atom move = 1 2.07693e-11 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92043 | 0.92043 | 0.92043 | 0.0 | 85.99 Neigh | 0.03321 | 0.03321 | 0.03321 | 0.0 | 3.10 Comm | 0.029994 | 0.029994 | 0.029994 | 0.0 | 2.80 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.10 Other | | 0.08543 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 322811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322811 -395.18763 -395.18763 -122.23058 9.62116 -14.259473 -362.05342 -395.18763 0 322900 -395.18952 -395.18952 4.0425396 11.714222 -3.9935095 4.4069062 -395.18952 0 323000 -395.18953 -395.18953 -1.1842805 0.28387477 -1.7720684 -2.0646477 -395.18953 0 323100 -395.18953 -395.18953 -0.28658204 -0.73218191 0.0087569216 -0.13632113 -395.18953 0 323200 -395.18953 -395.18953 -0.060328518 -0.057910303 -0.12986062 0.0067853725 -395.18953 0 323300 -395.18953 -395.18953 -0.0036289586 -0.0020541265 -0.0081590906 -0.00067365861 -395.18953 0 323400 -395.18953 -395.18953 -0.002541465 -0.00036097893 -0.0063750619 -0.00088835409 -395.18953 0 323500 -395.18953 -395.18953 -9.5905764e-06 -5.9664564e-06 -1.2381865e-05 -1.0423408e-05 -395.18953 0 323600 -395.18953 -395.18953 3.1654329e-08 2.4832314e-08 3.4522689e-08 3.5607984e-08 -395.18953 0 323670 -395.18953 -395.18953 1.6279678e-09 -2.8415875e-09 1.7844761e-09 5.9410147e-09 -395.18953 0 Loop time of 0.750507 on 1 procs for 859 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 = -395.187627309 -395.189528686 -395.189528686 Force two-norm initial, final = 0.452378 9.3896e-12 Force max component initial, final = 0.434915 7.13789e-12 Final line search alpha, max atom move = 1 7.13789e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64553 | 0.64553 | 0.64553 | 0.0 | 86.01 Neigh | 0.022182 | 0.022182 | 0.022182 | 0.0 | 2.96 Comm | 0.021175 | 0.021175 | 0.021175 | 0.0 | 2.82 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.10 Other | | 0.06068 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 61 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 : 323670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323670 -395.2492 -395.2492 -183.18548 -178.47975 2.4654142 -373.5421 -395.2492 0 323700 -395.25114 -395.25114 -14.0334 -33.99195 5.1525253 -13.260774 -395.25114 0 323800 -395.2513 -395.2513 2.1115219 3.0820641 1.8805446 1.3719572 -395.2513 0 323900 -395.2513 -395.2513 0.057222575 0.063058899 -0.053344024 0.16195285 -395.2513 0 324000 -395.2513 -395.2513 -0.056367792 -0.24442553 0.049319307 0.026002849 -395.2513 0 324100 -395.2513 -395.2513 -0.0074480961 0.002838392 -0.025098846 -8.3834508e-05 -395.2513 0 324200 -395.2513 -395.2513 -0.012922387 -0.022045334 -0.0033332852 -0.01338854 -395.2513 0 324300 -395.2513 -395.2513 -0.0022969874 -0.00070747621 -0.0061873983 3.9122923e-06 -395.2513 0 324400 -395.2513 -395.2513 6.6627218e-06 3.4535132e-06 3.9610695e-06 1.2573583e-05 -395.2513 0 324500 -395.2513 -395.2513 -1.5064853e-09 2.5382935e-08 -3.3009701e-08 3.1073105e-09 -395.2513 0 324600 -395.2513 -395.2513 -1.0971282e-10 1.3072816e-09 -6.5540739e-10 -9.8101273e-10 -395.2513 0 324631 -395.2513 -395.2513 1.7382157e-09 1.2282554e-09 2.7165359e-09 1.2698557e-09 -395.2513 0 Loop time of 0.808247 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.249201749 -395.251303478 -395.251303478 Force two-norm initial, final = 0.512762 4.00755e-12 Force max component initial, final = 0.448635 3.26122e-12 Final line search alpha, max atom move = 1 3.26122e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70443 | 0.70443 | 0.70443 | 0.0 | 87.16 Neigh | 0.014745 | 0.014745 | 0.014745 | 0.0 | 1.82 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 2.80 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.03 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.11 Other | | 0.06536 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 324631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324631 -395.30173 -395.30173 -206.6153 -275.20355 17.394457 -362.0368 -395.30173 0 324700 -395.30372 -395.30372 -0.32359546 13.748497 -26.800726 12.081443 -395.30372 0 324800 -395.30378 -395.30378 0.064479117 0.25993666 0.17585167 -0.24235098 -395.30378 0 324900 -395.30378 -395.30378 -0.053663438 -0.40432385 -0.21236343 0.45569697 -395.30378 0 325000 -395.30378 -395.30378 -0.011947046 0.056107287 0.019803369 -0.11175179 -395.30378 0 325046 -395.30378 -395.30378 -0.0031032694 -0.0024464883 -0.0020708344 -0.0047924856 -395.30378 0 Loop time of 0.416545 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 = -395.301731192 -395.303776383 -395.303776383 Force two-norm initial, final = 0.559096 1.13987e-05 Force max component initial, final = 0.434702 5.75455e-06 Final line search alpha, max atom move = 1 5.75455e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33452 | 0.33452 | 0.33452 | 0.0 | 80.31 Neigh | 0.035336 | 0.035336 | 0.035336 | 0.0 | 8.48 Comm | 0.012792 | 0.012792 | 0.012792 | 0.0 | 3.07 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.10 Other | | 0.0334 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 325046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325046 -395.34332 -395.34332 -196.3979 -312.3484 24.007149 -300.85244 -395.34332 0 325100 -395.34458 -395.34458 19.6941 9.9632187 67.543388 -18.424305 -395.34458 0 325200 -395.34463 -395.34463 -0.58194111 -1.262361 0.32179278 -0.80525516 -395.34463 0 325300 -395.34463 -395.34463 0.015201864 0.070377042 -0.018954155 -0.0058172941 -395.34463 0 325400 -395.34463 -395.34463 0.040104233 0.034980572 0.0088185677 0.076513561 -395.34463 0 325500 -395.34463 -395.34463 -0.0071234624 -0.010112538 -0.0092599434 -0.0019979053 -395.34463 0 325600 -395.34463 -395.34463 -0.00086516396 -0.00012032457 -0.0011537472 -0.0013214202 -395.34463 0 325687 -395.34463 -395.34463 -0.00036001366 0.00036027699 -0.00065824838 -0.00078206958 -395.34463 0 Loop time of 0.612948 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 = -395.343321878 -395.344628128 -395.344628128 Force two-norm initial, final = 0.529628 1.35776e-06 Force max component initial, final = 0.374928 9.3873e-07 Final line search alpha, max atom move = 1 9.3873e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52029 | 0.52029 | 0.52029 | 0.0 | 84.88 Neigh | 0.022657 | 0.022657 | 0.022657 | 0.0 | 3.70 Comm | 0.017563 | 0.017563 | 0.017563 | 0.0 | 2.87 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.10 Other | | 0.05173 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 325687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325687 -395.36814 -395.36814 -114.73317 -267.48951 57.369964 -134.07997 -395.36814 0 325700 -395.36834 -395.36834 14.945347 2.7312893 2.3328186 39.771933 -395.36834 0 325800 -395.36841 -395.36841 0.055233251 0.12707463 0.14614251 -0.10751739 -395.36841 0 325900 -395.36841 -395.36841 0.082215721 0.030870809 0.017361267 0.19841509 -395.36841 0 326000 -395.36841 -395.36841 -0.15910219 -0.20377017 -0.21325052 -0.060285876 -395.36841 0 326100 -395.36841 -395.36841 -0.015004965 -0.0072342205 -0.025831393 -0.01194928 -395.36841 0 326200 -395.36841 -395.36841 0.00096308517 -0.0054082521 0.0056011565 0.0026963511 -395.36841 0 326300 -395.36841 -395.36841 0.00077925047 0.00085505556 0.00058416662 0.00089852924 -395.36841 0 326381 -395.36841 -395.36841 -0.00010717666 -0.00011812954 -3.7415553e-05 -0.0001659849 -395.36841 0 Loop time of 0.621736 on 1 procs for 694 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 = -395.368142185 -395.368411845 -395.368411845 Force two-norm initial, final = 0.367521 3.91904e-07 Force max component initial, final = 0.320995 1.99169e-07 Final line search alpha, max atom move = 1 1.99169e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54001 | 0.54001 | 0.54001 | 0.0 | 86.86 Neigh | 0.010539 | 0.010539 | 0.010539 | 0.0 | 1.70 Comm | 0.017621 | 0.017621 | 0.017621 | 0.0 | 2.83 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.02 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.10 Other | | 0.05282 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 326381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326381 -395.37169 -395.37169 25.422833 -98.928474 104.54546 70.651513 -395.37169 0 326400 -395.37186 -395.37186 -8.7308526 -6.1108862 -11.236469 -8.8452022 -395.37186 0 326500 -395.37188 -395.37188 -0.096453476 0.024793312 0.44919028 -0.76334402 -395.37188 0 326600 -395.37188 -395.37188 -0.49335774 -0.96131523 -0.51349195 -0.0052660379 -395.37188 0 326700 -395.37188 -395.37188 -0.37662388 -0.042708409 -0.42191697 -0.66524625 -395.37188 0 326800 -395.37188 -395.37188 -0.41651762 -0.15612145 -0.5206251 -0.57280632 -395.37188 0 326900 -395.37188 -395.37188 -0.28079348 -0.1920104 -0.39022399 -0.26014604 -395.37188 0 327000 -395.37188 -395.37188 0.008535393 0.026555406 -0.0025161274 0.0015669008 -395.37188 0 327100 -395.37188 -395.37188 -0.0094114933 -0.007558638 -0.00963827 -0.011037572 -395.37188 0 327200 -395.37188 -395.37188 -0.0028549209 0.0053587374 -0.0071708117 -0.0067526885 -395.37188 0 327300 -395.37188 -395.37188 -0.00087704188 -0.00045300021 -0.0023740827 0.00019595727 -395.37188 0 327400 -395.37188 -395.37188 -0.001350947 -0.0021721797 -0.0011662789 -0.00071438237 -395.37188 0 327500 -395.37188 -395.37188 0.0011963769 0.0015093479 0.00097507388 0.001104709 -395.37188 0 327600 -395.37188 -395.37188 4.2374933e-07 -1.371688e-06 5.9341818e-07 2.0495178e-06 -395.37188 0 327700 -395.37188 -395.37188 6.616329e-09 4.7927796e-09 1.5113374e-08 -5.7166517e-11 -395.37188 0 327800 -395.37188 -395.37188 -4.7016345e-11 6.3097296e-09 -6.1933684e-09 -2.5741024e-10 -395.37188 0 327813 -395.37188 -395.37188 4.9799955e-09 8.1416982e-09 4.471209e-09 2.3270792e-09 -395.37188 0 Loop time of 1.21876 on 1 procs for 1432 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 = -395.371691115 -395.371876759 -395.371876759 Force two-norm initial, final = 0.197021 1.22596e-11 Force max component initial, final = 0.125438 9.77091e-12 Final line search alpha, max atom move = 1 9.77091e-12 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 88.15 Neigh | 0.0068383 | 0.0068383 | 0.0068383 | 0.0 | 0.56 Comm | 0.033727 | 0.033727 | 0.033727 | 0.0 | 2.77 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0012701 | 0.0012701 | 0.0012701 | 0.0 | 0.10 Other | | 0.1023 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 327813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327813 -395.32762 -395.32762 199.11726 117.37786 168.20559 311.76832 -395.32762 0 327900 -395.32871 -395.32871 -2.7233244 -3.6447967 -7.7324335 3.207257 -395.32871 0 328000 -395.32871 -395.32871 -0.61724791 -0.40316728 -0.95722185 -0.49135459 -395.32871 0 328100 -395.32871 -395.32871 -0.45729264 -0.19305742 -0.71087648 -0.46794403 -395.32871 0 328200 -395.32871 -395.32871 0.12567769 -0.066364358 0.51898668 -0.075589253 -395.32871 0 328300 -395.32871 -395.32871 0.081634203 -0.011981347 0.3010925 -0.044208542 -395.32871 0 328400 -395.32871 -395.32871 0.0015592954 0.012303497 -0.028999026 0.021373415 -395.32871 0 328500 -395.32871 -395.32871 -0.016329866 -0.021582348 -0.0072694208 -0.020137829 -395.32871 0 328600 -395.32871 -395.32871 0.00057552134 -0.0016594391 0.0024926646 0.00089333855 -395.32871 0 328700 -395.32871 -395.32871 5.5613536e-06 1.3405103e-05 7.5033833e-06 -4.2244253e-06 -395.32871 0 328800 -395.32871 -395.32871 1.0525646e-07 7.8514477e-07 -5.3469583e-07 6.5320437e-08 -395.32871 0 328900 -395.32871 -395.32871 3.3636042e-09 1.3635813e-09 8.8705762e-09 -1.4334502e-10 -395.32871 0 328996 -395.32871 -395.32871 -9.4963607e-09 -3.8759134e-09 1.2286696e-08 -3.6899865e-08 -395.32871 0 Loop time of 1.02569 on 1 procs for 1183 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 = -395.327622525 -395.328711636 -395.328711636 Force two-norm initial, final = 0.457719 4.74127e-11 Force max component initial, final = 0.374083 4.42766e-11 Final line search alpha, max atom move = 1 4.42766e-11 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88737 | 0.88737 | 0.88737 | 0.0 | 86.52 Neigh | 0.023249 | 0.023249 | 0.023249 | 0.0 | 2.27 Comm | 0.028996 | 0.028996 | 0.028996 | 0.0 | 2.83 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010087 | 0.0010087 | 0.0010087 | 0.0 | 0.10 Other | | 0.08485 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 328996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328996 -395.30897 -395.30897 98.558434 15.838232 99.996128 179.84094 -395.30897 0 329000 -395.30906 -395.30906 -41.619748 -163.14564 -75.36023 113.64663 -395.30906 0 329100 -395.30947 -395.30947 7.5116004 -1.7690572 19.368381 4.9354773 -395.30947 0 329200 -395.30947 -395.30947 -0.034317422 0.42649918 -0.2234571 -0.30599435 -395.30947 0 329300 -395.30947 -395.30947 -0.027165628 0.017750426 -0.062535198 -0.036712111 -395.30947 0 329400 -395.30947 -395.30947 0.0076873976 -0.021937873 0.033653926 0.01134614 -395.30947 0 329500 -395.30947 -395.30947 -0.0020866338 -0.0031155828 -0.0026755073 -0.00046881128 -395.30947 0 329600 -395.30947 -395.30947 -0.00098267985 -0.0016750419 -0.0013702687 9.7271084e-05 -395.30947 0 329700 -395.30947 -395.30947 5.4787542e-05 -0.0001034056 0.00097644076 -0.00070867254 -395.30947 0 329800 -395.30947 -395.30947 -8.0642403e-05 -6.4222953e-05 -9.6566459e-05 -8.1137796e-05 -395.30947 0 329857 -395.30947 -395.30947 -2.963154e-07 -4.6894491e-07 -1.0869013e-07 -3.1131115e-07 -395.30947 0 Loop time of 0.766218 on 1 procs for 861 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 = -395.308967581 -395.309474171 -395.309474171 Force two-norm initial, final = 0.257862 7.70862e-10 Force max component initial, final = 0.215839 5.62922e-10 Final line search alpha, max atom move = 1 5.62922e-10 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66298 | 0.66298 | 0.66298 | 0.0 | 86.53 Neigh | 0.017024 | 0.017024 | 0.017024 | 0.0 | 2.22 Comm | 0.021684 | 0.021684 | 0.021684 | 0.0 | 2.83 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.11 Other | | 0.06351 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 329857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329857 -395.27176 -395.27176 128.09511 52.458978 87.819264 244.00709 -395.27176 0 329900 -395.27249 -395.27249 -2.6621292 -4.7142904 -2.1147417 -1.1573553 -395.27249 0 330000 -395.27253 -395.27253 2.3257797 -1.1079749 1.9530536 6.1322603 -395.27253 0 330100 -395.27253 -395.27253 -0.09066881 -0.25372177 -0.21216461 0.19387995 -395.27253 0 330200 -395.27253 -395.27253 -0.074013038 -0.058647171 -0.042719043 -0.1206729 -395.27253 0 330300 -395.27253 -395.27253 0.026944436 0.048548434 0.014586557 0.017698318 -395.27253 0 330385 -395.27253 -395.27253 -0.02344267 -0.027944554 -0.040922469 -0.0014609883 -395.27253 0 Loop time of 0.456461 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 = -395.271758266 -395.272533337 -395.272533337 Force two-norm initial, final = 0.329032 7.45659e-05 Force max component initial, final = 0.292883 4.9126e-05 Final line search alpha, max atom move = 1 4.9126e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38499 | 0.38499 | 0.38499 | 0.0 | 84.34 Neigh | 0.022105 | 0.022105 | 0.022105 | 0.0 | 4.84 Comm | 0.013125 | 0.013125 | 0.013125 | 0.0 | 2.88 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.10 Other | | 0.03568 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 59 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 : 330385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330385 -395.22231 -395.22231 168.70671 100.49187 67.431049 338.1972 -395.22231 0 330400 -395.22352 -395.22352 3.8205697 21.073866 -21.526465 11.914308 -395.22352 0 330500 -395.22375 -395.22375 -1.5986168 -2.167343 -1.1261876 -1.5023199 -395.22375 0 330600 -395.22376 -395.22376 0.23999648 0.29824141 0.2776334 0.14411463 -395.22376 0 330700 -395.22376 -395.22376 0.26846872 0.059068657 0.25846927 0.48786824 -395.22376 0 330800 -395.22376 -395.22376 0.52407552 0.32995093 0.27762902 0.96464661 -395.22376 0 330900 -395.22376 -395.22376 0.062973652 0.0031337525 0.10168239 0.084104811 -395.22376 0 331000 -395.22376 -395.22376 0.025924039 0.024102425 0.028766534 0.024903157 -395.22376 0 331100 -395.22376 -395.22376 0.0072755447 -0.0078545362 0.010335572 0.019345599 -395.22376 0 331200 -395.22376 -395.22376 0.0042885104 0.0055704872 0.011214816 -0.0039197715 -395.22376 0 331300 -395.22376 -395.22376 0.0078767959 0.002094049 -0.0023880403 0.023924379 -395.22376 0 331400 -395.22376 -395.22376 0.0055708113 0.0095063348 0.0059135944 0.0012925049 -395.22376 0 331500 -395.22376 -395.22376 -9.5232045e-06 -0.0039805765 0.0055440653 -0.0015920584 -395.22376 0 331600 -395.22376 -395.22376 -5.5077125e-07 1.2164693e-06 7.0677131e-07 -3.5755543e-06 -395.22376 0 331700 -395.22376 -395.22376 -2.4732531e-08 -1.4105633e-08 4.1514587e-08 -1.0160655e-07 -395.22376 0 331800 -395.22376 -395.22376 4.7660939e-08 5.0986347e-08 1.5801617e-08 7.6194854e-08 -395.22376 0 331900 -395.22376 -395.22376 1.4452462e-08 5.4753056e-09 1.3865218e-08 2.4016862e-08 -395.22376 0 332000 -395.22376 -395.22376 7.3135346e-09 4.0313182e-09 1.1286247e-08 6.6230385e-09 -395.22376 0 332100 -395.22376 -395.22376 1.2259141e-08 1.289756e-08 8.4585597e-09 1.5421303e-08 -395.22376 0 332200 -395.22376 -395.22376 8.6604439e-09 1.4499229e-08 1.9051421e-09 9.5769612e-09 -395.22376 0 332230 -395.22376 -395.22376 -8.0059398e-10 -5.8088374e-09 -2.4301696e-09 5.837225e-09 -395.22376 0 Loop time of 1.56724 on 1 procs for 1845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.222310004 -395.223760331 -395.223760331 Force two-norm initial, final = 0.445211 1.07467e-11 Force max component initial, final = 0.406 7.00718e-12 Final line search alpha, max atom move = 1 7.00718e-12 Iterations, force evaluations = 1845 3690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3764 | 1.3764 | 1.3764 | 0.0 | 87.82 Neigh | 0.01732 | 0.01732 | 0.01732 | 0.0 | 1.11 Comm | 0.042105 | 0.042105 | 0.042105 | 0.0 | 2.69 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.02 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.10 Other | | 0.1295 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 45 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 : 332230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332230 -395.17092 -395.17092 185.98961 135.09833 40.154962 382.71554 -395.17092 0 332300 -395.17265 -395.17265 3.9846433 4.0770362 3.9494212 3.9274724 -395.17265 0 332400 -395.1727 -395.1727 3.9200551 -10.988691 15.718949 7.0299071 -395.1727 0 332500 -395.17271 -395.17271 -0.053016467 0.15879121 -0.090921507 -0.22691911 -395.17271 0 332600 -395.17271 -395.17271 -0.096158167 -0.15851434 -0.1844597 0.054499536 -395.17271 0 332700 -395.17271 -395.17271 0.025946287 0.032427034 -0.011831265 0.057243091 -395.17271 0 332800 -395.17271 -395.17271 0.048258186 0.037766799 0.068190838 0.038816921 -395.17271 0 332900 -395.17271 -395.17271 0.043625532 0.023663169 0.055346956 0.051866471 -395.17271 0 333000 -395.17271 -395.17271 0.020615543 0.015199552 -0.0040727202 0.050719798 -395.17271 0 333100 -395.17271 -395.17271 0.0011718002 0.0029118404 -3.8639133e-05 0.00064219931 -395.17271 0 333200 -395.17271 -395.17271 0.0007076397 0.0013612235 0.0010009706 -0.00023927498 -395.17271 0 333300 -395.17271 -395.17271 -2.6796475e-07 4.2794332e-06 2.305572e-06 -7.3888994e-06 -395.17271 0 333310 -395.17271 -395.17271 -6.2208176e-06 3.2284349e-06 -1.8894791e-05 -2.9960967e-06 -395.17271 0 Loop time of 0.966317 on 1 procs for 1080 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 = -395.170917179 -395.172705878 -395.172705878 Force two-norm initial, final = 0.504305 2.35763e-08 Force max component initial, final = 0.459544 2.26967e-08 Final line search alpha, max atom move = 1 2.26967e-08 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82909 | 0.82909 | 0.82909 | 0.0 | 85.80 Neigh | 0.030823 | 0.030823 | 0.030823 | 0.0 | 3.19 Comm | 0.027027 | 0.027027 | 0.027027 | 0.0 | 2.80 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.10 Other | | 0.07819 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 333310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333310 -395.12245 -395.12245 113.50496 67.235139 2.6253052 270.65445 -395.12245 0 333400 -395.12325 -395.12325 -0.71133531 -2.6577705 0.58454892 -0.060784376 -395.12325 0 333500 -395.12326 -395.12326 -0.11139206 -0.14638637 -0.013880594 -0.17390921 -395.12326 0 333600 -395.12326 -395.12326 0.02766103 0.14748125 0.22940165 -0.29389981 -395.12326 0 333700 -395.12326 -395.12326 -0.090742168 -0.10563402 -0.041473745 -0.12511874 -395.12326 0 333800 -395.12326 -395.12326 -0.029126645 -0.047211531 0.013075353 -0.053243755 -395.12326 0 333900 -395.12326 -395.12326 -0.042016176 -0.025652879 -0.064721434 -0.035674215 -395.12326 0 334000 -395.12326 -395.12326 0.083564702 0.085707216 0.068250463 0.096736428 -395.12326 0 334100 -395.12326 -395.12326 0.00015180587 -0.00039947608 0.00079262984 6.2263832e-05 -395.12326 0 334200 -395.12326 -395.12326 0.00012741593 0.00017347542 7.9321659e-05 0.00012945071 -395.12326 0 334300 -395.12326 -395.12326 8.0463605e-08 1.4582344e-07 -1.2352905e-07 2.1909643e-07 -395.12326 0 334400 -395.12326 -395.12326 -1.5906303e-09 2.0207171e-09 -3.8500008e-09 -2.9426072e-09 -395.12326 0 334425 -395.12326 -395.12326 2.6491781e-10 1.0363742e-10 -3.4226834e-10 1.0333844e-09 -395.12326 0 Loop time of 0.996512 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122451765 -395.123263735 -395.123263735 Force two-norm initial, final = 0.344136 3.98143e-12 Force max component initial, final = 0.325067 1.24103e-12 Final line search alpha, max atom move = 1 1.24103e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86035 | 0.86035 | 0.86035 | 0.0 | 86.34 Neigh | 0.026438 | 0.026438 | 0.026438 | 0.0 | 2.65 Comm | 0.027507 | 0.027507 | 0.027507 | 0.0 | 2.76 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.02 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.10 Other | | 0.081 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 334425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334425 -395.07701 -395.07701 56.604118 7.4484858 -29.672949 192.03682 -395.07701 0 334500 -395.07736 -395.07736 -1.0737081 -7.185075 1.0344489 2.929502 -395.07736 0 334600 -395.07736 -395.07736 0.34691837 0.94065253 0.12723596 -0.02713338 -395.07736 0 334700 -395.07736 -395.07736 0.11639523 -0.19049865 0.43384184 0.1058425 -395.07736 0 334800 -395.07736 -395.07736 -0.11562475 -0.23557951 -0.12705085 0.015756098 -395.07736 0 334900 -395.07736 -395.07736 -0.0076913281 -0.010815726 -0.014522533 0.0022642756 -395.07736 0 335000 -395.07736 -395.07736 -0.0062347784 -0.0047919416 -0.0020524527 -0.011859941 -395.07736 0 335100 -395.07736 -395.07736 -0.0073713634 0.00050042797 -0.015259406 -0.0073551125 -395.07736 0 335200 -395.07736 -395.07736 -5.2355742e-06 0.00021328398 -0.00012164171 -0.00010734899 -395.07736 0 335300 -395.07736 -395.07736 1.7965901e-08 -2.0559959e-07 9.7934162e-08 1.6156313e-07 -395.07736 0 335400 -395.07736 -395.07736 6.6658156e-10 -4.2997301e-09 -8.8260102e-09 1.5125485e-08 -395.07736 0 335403 -395.07736 -395.07736 -7.7437697e-10 5.9289346e-10 -2.1180615e-10 -2.7042182e-09 -395.07736 0 Loop time of 0.84528 on 1 procs for 978 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 = -395.077013684 -395.077362046 -395.077362046 Force two-norm initial, final = 0.238368 7.59523e-12 Force max component initial, final = 0.230678 3.24798e-12 Final line search alpha, max atom move = 1 3.24798e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73946 | 0.73946 | 0.73946 | 0.0 | 87.48 Neigh | 0.014862 | 0.014862 | 0.014862 | 0.0 | 1.76 Comm | 0.02276 | 0.02276 | 0.02276 | 0.0 | 2.69 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00085449 | 0.00085449 | 0.00085449 | 0.0 | 0.10 Other | | 0.06714 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 36 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 : 335403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335403 -395.03867 -395.03867 31.20581 -18.580055 -40.265566 152.46305 -395.03867 0 335500 -395.03885 -395.03885 -0.26154401 0.23677568 -0.27831523 -0.74309248 -395.03885 0 335600 -395.03885 -395.03885 0.12066471 0.24346296 0.036784298 0.08174687 -395.03885 0 335700 -395.03885 -395.03885 0.12324654 0.070152392 0.16873281 0.13085441 -395.03885 0 335738 -395.03885 -395.03885 0.016181869 0.0075437302 0.026317426 0.014684451 -395.03885 0 Loop time of 0.295264 on 1 procs for 335 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 = -395.038671118 -395.038848102 -395.038848102 Force two-norm initial, final = 0.192929 9.43228e-05 Force max component initial, final = 0.183156 3.16204e-05 Final line search alpha, max atom move = 1 3.16204e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24882 | 0.24882 | 0.24882 | 0.0 | 84.27 Neigh | 0.015711 | 0.015711 | 0.015711 | 0.0 | 5.32 Comm | 0.0084677 | 0.0084677 | 0.0084677 | 0.0 | 2.87 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.09 Other | | 0.02194 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 40 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 : 335738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335738 -395.01138 -395.01138 35.562968 -12.258037 -18.980815 137.92776 -395.01138 0 335800 -395.01149 -395.01149 3.0996383 2.9614207 2.8524092 3.485085 -395.01149 0 335900 -395.0115 -395.0115 0.28278563 0.60141811 0.5043572 -0.2574184 -395.0115 0 336000 -395.0115 -395.0115 -0.016596654 -0.055741397 0.036761131 -0.030809696 -395.0115 0 336100 -395.0115 -395.0115 3.760478e-05 0.0022050125 0.0027657537 -0.0048579518 -395.0115 0 336200 -395.0115 -395.0115 0.0009721707 0.0011479815 0.00094031039 0.00082822022 -395.0115 0 336300 -395.0115 -395.0115 1.8377229e-07 4.5407766e-07 -8.8799388e-08 1.860386e-07 -395.0115 0 336400 -395.0115 -395.0115 -7.4254321e-09 7.8632e-08 -1.0730385e-07 6.3955526e-09 -395.0115 0 336500 -395.0115 -395.0115 7.7995887e-09 2.4471109e-08 -3.7190472e-09 2.6467043e-09 -395.0115 0 336530 -395.0115 -395.0115 -1.474927e-09 -3.4102256e-09 -1.1129466e-09 9.8391174e-11 -395.0115 0 Loop time of 0.670635 on 1 procs for 792 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 = -395.011378186 -395.011496403 -395.011496403 Force two-norm initial, final = 0.169028 5.9596e-12 Force max component initial, final = 0.165703 4.0973e-12 Final line search alpha, max atom move = 1 4.0973e-12 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59233 | 0.59233 | 0.59233 | 0.0 | 88.32 Neigh | 0.0073624 | 0.0073624 | 0.0073624 | 0.0 | 1.10 Comm | 0.017664 | 0.017664 | 0.017664 | 0.0 | 2.63 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.09 Other | | 0.05252 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 336530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336530 -394.9977 -394.9977 62.637248 17.086786 33.051005 137.77395 -394.9977 0 336600 -394.99781 -394.99781 0.1111841 0.74751654 1.3199295 -1.7338938 -394.99781 0 336700 -394.99781 -394.99781 0.050571885 -0.36523472 0.21336867 0.3035817 -394.99781 0 336800 -394.99781 -394.99781 0.46313296 0.30952099 0.71622067 0.36365721 -394.99781 0 336900 -394.99781 -394.99781 0.16815044 0.21762558 0.062801306 0.22402445 -394.99781 0 337000 -394.99781 -394.99781 -0.0087860748 -0.13063085 0.020068866 0.084203765 -394.99781 0 337100 -394.99781 -394.99781 2.3394227e-05 0.00030871853 0.0021305529 -0.0023690888 -394.99781 0 337200 -394.99781 -394.99781 0.00015005355 2.7077013e-05 5.6845731e-05 0.00036623792 -394.99781 0 337300 -394.99781 -394.99781 -8.6552189e-08 7.8608228e-07 3.7632338e-07 -1.4220622e-06 -394.99781 0 337400 -394.99781 -394.99781 1.1770613e-09 2.446891e-09 2.1270818e-09 -1.042789e-09 -394.99781 0 337445 -394.99781 -394.99781 -5.1293066e-11 2.5563938e-10 6.0957716e-11 -4.7047629e-10 -394.99781 0 Loop time of 0.782831 on 1 procs for 915 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 = -394.997704956 -394.997811129 -394.997811129 Force two-norm initial, final = 0.17224 1.12101e-12 Force max component initial, final = 0.165528 5.65227e-13 Final line search alpha, max atom move = 1 5.65227e-13 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6889 | 0.6889 | 0.6889 | 0.0 | 88.00 Neigh | 0.010449 | 0.010449 | 0.010449 | 0.0 | 1.33 Comm | 0.020675 | 0.020675 | 0.020675 | 0.0 | 2.64 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.09 Other | | 0.06189 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 26 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 : 337445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337445 -394.99831 -394.99831 68.022515 26.439622 65.830769 111.79715 -394.99831 0 337500 -394.99837 -394.99837 4.6707109 -1.6513914 3.1772725 12.486252 -394.99837 0 337600 -394.99837 -394.99837 -0.44840125 -0.37610348 -0.48445798 -0.4846423 -394.99837 0 337700 -394.99837 -394.99837 -0.23124606 -0.27540187 -0.30376205 -0.11457427 -394.99837 0 337800 -394.99837 -394.99837 -1.1522175 -1.2872362 0.34764022 -2.5170564 -394.99837 0 337900 -394.99837 -394.99837 -0.088515983 -0.11985349 -0.1036207 -0.042073757 -394.99837 0 338000 -394.99837 -394.99837 -0.069452 -0.03861268 -0.10272054 -0.067022782 -394.99837 0 338097 -394.99837 -394.99837 0.040654044 0.066295067 0.056380226 -0.00071316078 -394.99837 0 Loop time of 0.554456 on 1 procs for 652 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 = -394.998306326 -394.998373269 -394.998373269 Force two-norm initial, final = 0.159728 0.000168673 Force max component initial, final = 0.134331 7.96672e-05 Final line search alpha, max atom move = 1 7.96672e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48118 | 0.48118 | 0.48118 | 0.0 | 86.78 Neigh | 0.015386 | 0.015386 | 0.015386 | 0.0 | 2.77 Comm | 0.014842 | 0.014842 | 0.014842 | 0.0 | 2.68 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.09 Other | | 0.04244 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 38 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 : 338097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338097 -395.01138 -395.01138 34.80823 -3.2789198 62.770125 44.933484 -395.01138 0 338100 -395.01138 -395.01138 17.100295 20.645445 14.86948 15.785959 -395.01138 0 338200 -395.01143 -395.01143 1.0095825 -0.47484376 1.1193597 2.3842316 -395.01143 0 338300 -395.01143 -395.01143 0.050354363 0.30266356 -0.093035061 -0.058565411 -395.01143 0 338400 -395.01143 -395.01143 -0.1044062 -0.099253686 -0.057765374 -0.15619954 -395.01143 0 338500 -395.01143 -395.01143 0.14357875 0.19732576 0.11576253 0.11764798 -395.01143 0 338503 -395.01143 -395.01143 -0.080882069 -0.13243528 -0.043679628 -0.066531295 -395.01143 0 Loop time of 0.360107 on 1 procs for 406 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.011376487 -395.011434963 -395.011434963 Force two-norm initial, final = 0.0960153 0.000190667 Force max component initial, final = 0.0754294 0.000159159 Final line search alpha, max atom move = 1 0.000159159 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31542 | 0.31542 | 0.31542 | 0.0 | 87.59 Neigh | 0.0059757 | 0.0059757 | 0.0059757 | 0.0 | 1.66 Comm | 0.009675 | 0.009675 | 0.009675 | 0.0 | 2.69 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.10 Other | | 0.02859 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 338503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338503 -395.03348 -395.03348 -27.34139 -61.603174 32.607482 -53.028478 -395.03348 0 338600 -395.03374 -395.03374 0.38522935 -0.15859928 1.5624214 -0.24813408 -395.03374 0 338700 -395.03374 -395.03374 0.88147299 0.47779637 0.24928215 1.9173405 -395.03374 0 338800 -395.03374 -395.03374 0.17924564 -0.17810287 -0.020087014 0.73592679 -395.03374 0 338900 -395.03374 -395.03374 -0.11999661 -0.25053983 -0.093023318 -0.016426678 -395.03374 0 339000 -395.03374 -395.03374 0.00031362085 -0.00093737429 0.0018383859 3.9850911e-05 -395.03374 0 339100 -395.03374 -395.03374 0.004245486 -0.0034940076 0.0097667004 0.0064637653 -395.03374 0 339200 -395.03374 -395.03374 0.00016900601 0.00052454574 -0.0017054474 0.0016879197 -395.03374 0 339289 -395.03374 -395.03374 -1.8923215e-05 -2.2572193e-05 -3.7650205e-05 3.4527542e-06 -395.03374 0 Loop time of 0.673994 on 1 procs for 786 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 = -395.033483715 -395.033737966 -395.033737966 Force two-norm initial, final = 0.115582 6.00481e-08 Force max component initial, final = 0.0740298 4.52374e-08 Final line search alpha, max atom move = 1 4.52374e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58917 | 0.58917 | 0.58917 | 0.0 | 87.41 Neigh | 0.01317 | 0.01317 | 0.01317 | 0.0 | 1.95 Comm | 0.017961 | 0.017961 | 0.017961 | 0.0 | 2.66 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.02 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.10 Other | | 0.0529 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 339289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339289 -395.06162 -395.06162 -106.93328 -130.9594 -9.5513137 -180.28913 -395.06162 0 339300 -395.0623 -395.0623 88.44718 167.52484 15.623579 82.193118 -395.0623 0 339400 -395.0626 -395.0626 1.7827125 2.1086997 3.113117 0.12632096 -395.0626 0 339500 -395.0626 -395.0626 2.6475028 1.6419476 4.0546617 2.2458989 -395.0626 0 339600 -395.06261 -395.06261 -0.00038615689 0.23036399 -0.14522265 -0.086299807 -395.06261 0 339700 -395.06261 -395.06261 -0.022482396 0.77798611 0.15237253 -0.99780583 -395.06261 0 339770 -395.06261 -395.06261 0.099761825 0.17932488 0.13685875 -0.01689816 -395.06261 0 Loop time of 0.419752 on 1 procs for 481 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 = -395.061617439 -395.06260543 -395.06260543 Force two-norm initial, final = 0.280448 0.000278528 Force max component initial, final = 0.216642 0.000215465 Final line search alpha, max atom move = 1 0.000215465 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36011 | 0.36011 | 0.36011 | 0.0 | 85.79 Neigh | 0.015859 | 0.015859 | 0.015859 | 0.0 | 3.78 Comm | 0.011424 | 0.011424 | 0.011424 | 0.0 | 2.72 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.09 Other | | 0.0319 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 339770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339770 -395.09512 -395.09512 -167.01664 -161.41058 -50.008381 -289.63095 -395.09512 0 339800 -395.09673 -395.09673 -9.7734989 -5.6506978 -8.5213293 -15.14847 -395.09673 0 339900 -395.0969 -395.0969 -42.183223 -30.701189 -91.431446 -4.4170348 -395.0969 0 340000 -395.09691 -395.09691 0.049951085 0.086276849 -0.0083821558 0.071958563 -395.09691 0 340100 -395.09691 -395.09691 -0.015135705 -0.037915707 -0.0017620406 -0.0057293658 -395.09691 0 340200 -395.09691 -395.09691 -0.012193591 -0.022753282 -0.020044722 0.0062172316 -395.09691 0 340300 -395.09691 -395.09691 0.00025113013 -0.0021589859 0.000145924 0.0027664523 -395.09691 0 340400 -395.09691 -395.09691 0.00079595455 0.00099363906 0.00097383816 0.00042038644 -395.09691 0 340500 -395.09691 -395.09691 0.00022715273 -0.00010394318 -2.7655094e-05 0.00081305646 -395.09691 0 340600 -395.09691 -395.09691 7.3424425e-08 -8.2314801e-07 5.186116e-07 5.2480969e-07 -395.09691 0 340700 -395.09691 -395.09691 9.7203183e-09 -1.4105294e-08 -1.6750483e-08 6.0016732e-08 -395.09691 0 340800 -395.09691 -395.09691 -2.8649868e-09 -4.4923248e-09 -1.9609802e-09 -2.1416552e-09 -395.09691 0 340850 -395.09691 -395.09691 7.3149033e-09 3.2755422e-10 6.1154045e-09 1.5501751e-08 -395.09691 0 Loop time of 0.966034 on 1 procs for 1080 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095115983 -395.096914077 -395.096914077 Force two-norm initial, final = 0.418004 2.02223e-11 Force max component initial, final = 0.347952 1.86235e-11 Final line search alpha, max atom move = 1 1.86235e-11 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83195 | 0.83195 | 0.83195 | 0.0 | 86.12 Neigh | 0.031153 | 0.031153 | 0.031153 | 0.0 | 3.22 Comm | 0.026456 | 0.026456 | 0.026456 | 0.0 | 2.74 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.03 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.10 Other | | 0.0753 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 80 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 : 340850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340850 -395.12875 -395.12875 -133.02421 -84.276852 -82.918035 -231.87773 -395.12875 0 340900 -395.12967 -395.12967 -0.89694152 0.14011046 -0.084088611 -2.7468464 -395.12967 0 341000 -395.12972 -395.12972 -2.0262875 -1.2989524 -1.3052842 -3.4746259 -395.12972 0 341100 -395.12972 -395.12972 -0.4504053 -0.0018219363 0.15869604 -1.50809 -395.12972 0 341200 -395.12972 -395.12972 -0.45886327 -0.49280662 -0.47204963 -0.41173356 -395.12972 0 341300 -395.12972 -395.12972 0.015048505 -0.005327459 -0.0092187837 0.059691759 -395.12972 0 341400 -395.12972 -395.12972 0.0093065813 -0.018286025 -0.017564387 0.063770155 -395.12972 0 341500 -395.12972 -395.12972 -0.040627538 0.024986172 -0.12107815 -0.025790638 -395.12972 0 341600 -395.12972 -395.12972 0.0086341135 0.0066122018 0.0074653102 0.011824828 -395.12972 0 341700 -395.12972 -395.12972 0.00077073955 0.0013626596 0.0008926546 5.690444e-05 -395.12972 0 341800 -395.12972 -395.12972 0.0019366601 0.00035063869 0.00173476 0.0037245815 -395.12972 0 341885 -395.12972 -395.12972 -0.0027013212 -0.0040449095 -0.003658651 -0.00040040314 -395.12972 0 Loop time of 0.963633 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128745347 -395.129722097 -395.129722097 Force two-norm initial, final = 0.324339 6.7016e-06 Force max component initial, final = 0.278484 4.85681e-06 Final line search alpha, max atom move = 1 4.85681e-06 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83016 | 0.83016 | 0.83016 | 0.0 | 86.15 Neigh | 0.029632 | 0.029632 | 0.029632 | 0.0 | 3.08 Comm | 0.026394 | 0.026394 | 0.026394 | 0.0 | 2.74 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.10 Other | | 0.07631 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 341885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341885 -395.15234 -395.15234 -96.753128 -18.317924 -103.15627 -168.78519 -395.15234 0 341900 -395.15275 -395.15275 -7.5122147 -6.6637216 -5.3103451 -10.562577 -395.15275 0 342000 -395.15284 -395.15284 0.95932569 2.1945613 0.83226228 -0.14884653 -395.15284 0 342100 -395.15284 -395.15284 0.56271547 0.064790214 1.0606793 0.56267693 -395.15284 0 342200 -395.15284 -395.15284 -0.25310852 -0.16405486 -0.28641456 -0.30885614 -395.15284 0 342300 -395.15284 -395.15284 0.013394045 0.022995345 -0.0093029188 0.02648971 -395.15284 0 342400 -395.15284 -395.15284 0.01463364 0.017875859 0.033400162 -0.0073751015 -395.15284 0 342500 -395.15284 -395.15284 0.016736312 0.022167821 0.020011846 0.0080292699 -395.15284 0 342600 -395.15284 -395.15284 0.0011770374 0.0043230027 0.012275478 -0.013067369 -395.15284 0 342700 -395.15284 -395.15284 -0.00015600803 -0.00012206524 -8.0665355e-05 -0.0002652935 -395.15284 0 342800 -395.15284 -395.15284 -2.2636792e-08 1.4009354e-06 3.4581765e-07 -1.8146634e-06 -395.15284 0 342900 -395.15284 -395.15284 -1.9996533e-08 -3.5926868e-08 1.4039687e-08 -3.8102418e-08 -395.15284 0 343000 -395.15284 -395.15284 -3.7196512e-10 7.3049423e-10 -9.5359654e-10 -8.9279306e-10 -395.15284 0 343015 -395.15284 -395.15284 6.8832558e-10 1.594731e-09 4.2190177e-10 4.8343956e-11 -395.15284 0 Loop time of 0.999672 on 1 procs for 1130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.152337195 -395.152838652 -395.152838652 Force two-norm initial, final = 0.246161 3.02022e-12 Force max component initial, final = 0.202665 1.91435e-12 Final line search alpha, max atom move = 1 1.91435e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87563 | 0.87563 | 0.87563 | 0.0 | 87.59 Neigh | 0.016923 | 0.016923 | 0.016923 | 0.0 | 1.69 Comm | 0.026423 | 0.026423 | 0.026423 | 0.0 | 2.64 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.10 Other | | 0.07951 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 343015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343015 -395.16294 -395.16294 -43.349616 74.312232 -98.839085 -105.522 -395.16294 0 343100 -395.16316 -395.16316 1.3466119 0.21194703 3.9893083 -0.16141972 -395.16316 0 343200 -395.16316 -395.16316 -0.18466627 -0.86559979 -0.50988082 0.8214818 -395.16316 0 343300 -395.16316 -395.16316 -0.077779797 -0.070215973 -0.047443779 -0.11567964 -395.16316 0 343400 -395.16316 -395.16316 -0.010139855 -0.036171741 -0.15569377 0.16144595 -395.16316 0 343500 -395.16316 -395.16316 -0.0036794508 -0.005330824 0.0053838357 -0.011091364 -395.16316 0 343600 -395.16316 -395.16316 -0.0071916715 -0.0053802268 -0.009136069 -0.0070587187 -395.16316 0 343700 -395.16316 -395.16316 -0.0013252351 -0.0028811853 -0.0034023899 0.00230787 -395.16316 0 343800 -395.16316 -395.16316 -0.00041744234 -0.00077708836 -0.00019483383 -0.00028040482 -395.16316 0 343900 -395.16316 -395.16316 -6.6314295e-08 -1.1411031e-08 -4.3124951e-08 -1.444069e-07 -395.16316 0 344000 -395.16316 -395.16316 9.0433464e-09 -6.3063205e-09 2.5367871e-08 8.0684883e-09 -395.16316 0 344062 -395.16316 -395.16316 1.6698323e-09 1.3639814e-09 1.8973957e-09 1.7481199e-09 -395.16316 0 Loop time of 0.940309 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.162939325 -395.163162772 -395.163162772 Force two-norm initial, final = 0.198662 4.75911e-12 Force max component initial, final = 0.126682 2.27801e-12 Final line search alpha, max atom move = 1 2.27801e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81476 | 0.81476 | 0.81476 | 0.0 | 86.65 Neigh | 0.024723 | 0.024723 | 0.024723 | 0.0 | 2.63 Comm | 0.025345 | 0.025345 | 0.025345 | 0.0 | 2.70 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.02 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.10 Other | | 0.07437 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344062 -395.1604 -395.1604 60.362519 240.56441 -72.402962 12.926113 -395.1604 0 344100 -395.16049 -395.16049 -2.7931887 -6.566834 4.8930273 -6.7057595 -395.16049 0 344200 -395.16049 -395.16049 1.1958275 0.90964274 1.4133726 1.2644671 -395.16049 0 344300 -395.16049 -395.16049 0.68030143 0.49480156 0.41580441 1.1302983 -395.16049 0 344400 -395.16049 -395.16049 0.28131135 0.059228772 0.22183357 0.5628717 -395.16049 0 344500 -395.16049 -395.16049 0.37661883 0.68916948 -0.1092407 0.54992773 -395.16049 0 344600 -395.16049 -395.16049 0.097680255 0.1860091 -0.033613152 0.14064482 -395.16049 0 344700 -395.16049 -395.16049 0.081984934 0.11690405 0.089174813 0.039875933 -395.16049 0 344800 -395.16049 -395.16049 0.017995907 0.040635127 -0.025636403 0.038988996 -395.16049 0 344900 -395.16049 -395.16049 0.046560077 0.032490582 0.05094458 0.056245069 -395.16049 0 345000 -395.16049 -395.16049 0.036683067 0.055296756 0.028881287 0.025871157 -395.16049 0 345034 -395.16049 -395.16049 0.010659539 0.03581608 -0.012287075 0.0084496109 -395.16049 0 Loop time of 1.10413 on 1 procs for 972 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.160404678 -395.16049088 -395.16049088 Force two-norm initial, final = 0.302366 5.83717e-05 Force max component initial, final = 0.288779 4.29843e-05 Final line search alpha, max atom move = 1 4.29843e-05 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98275 | 0.98275 | 0.98275 | 0.0 | 89.01 Neigh | 0.0035288 | 0.0035288 | 0.0035288 | 0.0 | 0.32 Comm | 0.02347 | 0.02347 | 0.02347 | 0.0 | 2.13 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.08 Other | | 0.0933 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 345034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345034 -395.14582 -395.14582 122.0968 307.00278 -62.46559 121.75321 -395.14582 0 345100 -395.14622 -395.14622 -0.94510011 -1.1323444 -1.0105105 -0.69244542 -395.14622 0 345200 -395.14624 -395.14624 -0.48991551 -0.41608068 -0.61870885 -0.43495698 -395.14624 0 345300 -395.14624 -395.14624 0.0072304874 0.065466703 -0.006151357 -0.037623884 -395.14624 0 345400 -395.14624 -395.14624 -0.013029057 -0.014843451 -0.011820225 -0.012423495 -395.14624 0 345500 -395.14624 -395.14624 0.00081429111 -0.0012092154 0.0022058519 0.0014462369 -395.14624 0 345600 -395.14624 -395.14624 0.0002534109 0.00018957734 0.00029191101 0.00027874437 -395.14624 0 345700 -395.14624 -395.14624 1.4698521e-08 1.7409442e-08 1.2004385e-08 1.4681736e-08 -395.14624 0 345774 -395.14624 -395.14624 3.7047804e-08 3.1210888e-08 3.3846453e-08 4.6086072e-08 -395.14624 0 Loop time of 0.658593 on 1 procs for 740 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 = -395.145818489 -395.146235307 -395.146235307 Force two-norm initial, final = 0.406561 7.84805e-11 Force max component initial, final = 0.368564 5.53348e-11 Final line search alpha, max atom move = 1 5.53348e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56678 | 0.56678 | 0.56678 | 0.0 | 86.06 Neigh | 0.022352 | 0.022352 | 0.022352 | 0.0 | 3.39 Comm | 0.018008 | 0.018008 | 0.018008 | 0.0 | 2.73 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.10 Other | | 0.05067 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 345774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345774 -395.12259 -395.12259 131.71753 270.09916 -64.908785 189.9622 -395.12259 0 345800 -395.12337 -395.12337 5.2537074 12.074281 -21.066654 24.753495 -395.12337 0 345900 -395.12345 -395.12345 -0.96224017 1.0160978 0.41298918 -4.3158075 -395.12345 0 346000 -395.12345 -395.12345 -0.14864312 -0.14437208 -0.15555645 -0.14600084 -395.12345 0 346100 -395.12345 -395.12345 -0.19670882 -0.090583566 -0.28412061 -0.2154223 -395.12345 0 346200 -395.12345 -395.12345 -0.021169113 -0.035759319 0.013833661 -0.041581682 -395.12345 0 346300 -395.12345 -395.12345 -0.011930955 -0.0093413133 -0.0070047534 -0.019446797 -395.12345 0 346400 -395.12345 -395.12345 -0.0403577 -0.047400932 -0.04123811 -0.032434059 -395.12345 0 346465 -395.12345 -395.12345 0.0094612559 0.017426986 0.0085582691 0.0023985125 -395.12345 0 Loop time of 0.637385 on 1 procs for 691 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 = -395.122586076 -395.123452722 -395.123452722 Force two-norm initial, final = 0.411447 3.26809e-05 Force max component initial, final = 0.324327 2.09245e-05 Final line search alpha, max atom move = 1 2.09245e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54623 | 0.54623 | 0.54623 | 0.0 | 85.70 Neigh | 0.022833 | 0.022833 | 0.022833 | 0.0 | 3.58 Comm | 0.017485 | 0.017485 | 0.017485 | 0.0 | 2.74 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.09 Other | | 0.05009 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 346465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346465 -395.09291 -395.09291 119.35438 194.07857 -58.142398 222.12697 -395.09291 0 346500 -395.09395 -395.09395 -1.33934 1.9174561 -1.6461859 -4.2892903 -395.09395 0 346600 -395.09404 -395.09404 -8.5729827 -0.20148895 -12.672733 -12.844726 -395.09404 0 346700 -395.09404 -395.09404 0.11238409 0.13533687 -0.10377183 0.30558723 -395.09404 0 346800 -395.09404 -395.09404 -0.31177148 -0.001955052 -0.49054898 -0.44281042 -395.09404 0 346900 -395.09404 -395.09404 -0.017907666 0.010784335 -0.052870793 -0.011636541 -395.09404 0 347000 -395.09404 -395.09404 -0.0064534516 -0.0015920021 -0.00074938287 -0.01701897 -395.09404 0 347100 -395.09404 -395.09404 -0.0045091201 -0.0095472951 -0.0087026066 0.0047225414 -395.09404 0 347200 -395.09404 -395.09404 0.0004117653 0.00052301338 0.00047805338 0.00023422915 -395.09404 0 347300 -395.09404 -395.09404 3.0973442e-07 2.8960567e-06 1.8772236e-06 -3.844077e-06 -395.09404 0 347400 -395.09404 -395.09404 -2.6221282e-08 -2.2737187e-08 -2.790994e-08 -2.8016719e-08 -395.09404 0 347493 -395.09404 -395.09404 8.4295862e-09 -1.1209279e-09 1.6620991e-08 9.788695e-09 -395.09404 0 Loop time of 0.923313 on 1 procs for 1028 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 = -395.092913933 -395.094044812 -395.094044812 Force two-norm initial, final = 0.37327 2.49153e-11 Force max component initial, final = 0.26679 1.99707e-11 Final line search alpha, max atom move = 1 1.99707e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79248 | 0.79248 | 0.79248 | 0.0 | 85.83 Neigh | 0.033357 | 0.033357 | 0.033357 | 0.0 | 3.61 Comm | 0.025317 | 0.025317 | 0.025317 | 0.0 | 2.74 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.0711 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 347493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347493 -395.05593 -395.05593 69.123268 41.926265 -41.846698 207.29024 -395.05593 0 347500 -395.05674 -395.05674 -33.520111 -18.799358 -42.688332 -39.072643 -395.05674 0 347600 -395.05699 -395.05699 5.2776788 8.1981753 7.7892735 -0.15441259 -395.05699 0 347700 -395.057 -395.057 0.27670548 -0.47190125 0.67132163 0.63069606 -395.057 0 347800 -395.057 -395.057 0.10470707 0.2872703 0.14944469 -0.12259378 -395.057 0 347900 -395.057 -395.057 0.00043527641 0.014537902 0.014286131 -0.027518204 -395.057 0 348000 -395.057 -395.057 -1.0179627e-05 -6.5211436e-05 9.8837238e-05 -6.4164681e-05 -395.057 0 348100 -395.057 -395.057 2.7348402e-07 1.4412626e-07 1.3439447e-07 5.4193133e-07 -395.057 0 348149 -395.057 -395.057 2.1466891e-07 1.0776882e-07 4.2426349e-07 1.1197443e-07 -395.057 0 Loop time of 0.596466 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 = -395.055934116 -395.056998499 -395.056998499 Force two-norm initial, final = 0.276621 5.73376e-10 Force max component initial, final = 0.249025 5.09792e-10 Final line search alpha, max atom move = 1 5.09792e-10 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50224 | 0.50224 | 0.50224 | 0.0 | 84.20 Neigh | 0.031653 | 0.031653 | 0.031653 | 0.0 | 5.31 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 2.86 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.09 Other | | 0.04484 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 348149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348149 -395.01001 -395.01001 1.1120565 -162.05797 -21.127875 186.52202 -395.01001 0 348200 -395.01104 -395.01104 -27.654159 -14.382276 -47.993091 -20.58711 -395.01104 0 348300 -395.01106 -395.01106 0.029053333 0.25410441 0.0043453809 -0.17128979 -395.01106 0 348400 -395.01106 -395.01106 -0.013648169 0.0054896817 -0.042056966 -0.0043772227 -395.01106 0 348500 -395.01106 -395.01106 -0.014490559 -0.013802024 -0.011432928 -0.018236724 -395.01106 0 348600 -395.01106 -395.01106 -0.0041214597 -0.020497723 0.0015923449 0.0065409992 -395.01106 0 348700 -395.01106 -395.01106 -0.0085512584 -0.011126453 -0.0070215733 -0.0075057492 -395.01106 0 348800 -395.01106 -395.01106 -0.00081928039 -0.0028665434 0.00070871483 -0.00030001261 -395.01106 0 348900 -395.01106 -395.01106 -3.9136762e-05 -3.6214551e-05 -3.2827278e-05 -4.8368456e-05 -395.01106 0 348954 -395.01106 -395.01106 -1.3647393e-05 -1.3565737e-05 -1.8618786e-05 -8.7576567e-06 -395.01106 0 Loop time of 0.714101 on 1 procs for 805 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 = -395.010005417 -395.011062089 -395.011062089 Force two-norm initial, final = 0.313514 2.96405e-08 Force max component initial, final = 0.224109 2.23704e-08 Final line search alpha, max atom move = 1 2.23704e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62245 | 0.62245 | 0.62245 | 0.0 | 87.17 Neigh | 0.016988 | 0.016988 | 0.016988 | 0.0 | 2.38 Comm | 0.01918 | 0.01918 | 0.01918 | 0.0 | 2.69 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.03 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.10 Other | | 0.05459 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 46 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 : 348954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348954 -394.95642 -394.95642 3.9025076 -239.02269 3.8471525 246.88306 -394.95642 0 349000 -394.95821 -394.95821 9.8915208 12.287531 22.292601 -4.9055703 -394.95821 0 349100 -394.95828 -394.95828 -0.17533771 0.45566179 3.0692631 -4.0509381 -394.95828 0 349200 -394.95828 -394.95828 -0.88954302 -0.10291121 -0.82517639 -1.7405415 -394.95828 0 349269 -394.95828 -394.95828 0.10645785 0.087703101 0.11739013 0.11428031 -394.95828 0 Loop time of 0.305058 on 1 procs for 315 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.95641524 -394.95828049 -394.95828049 Force two-norm initial, final = 0.430793 0.00025236 Force max component initial, final = 0.296649 0.000141049 Final line search alpha, max atom move = 1 0.000141049 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25243 | 0.25243 | 0.25243 | 0.0 | 82.75 Neigh | 0.02043 | 0.02043 | 0.02043 | 0.0 | 6.70 Comm | 0.0087562 | 0.0087562 | 0.0087562 | 0.0 | 2.87 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.02 Modify | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.09 Other | | 0.02309 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 349269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349269 -394.90318 -394.90318 87.416777 -118.73449 24.797398 356.18742 -394.90318 0 349300 -394.90624 -394.90624 -76.26981 -79.320324 -104.06241 -45.426699 -394.90624 0 349400 -394.9064 -394.9064 -11.994535 -13.914173 -11.854096 -10.215334 -394.9064 0 349500 -394.9064 -394.9064 0.049376748 0.086615696 0.027491942 0.034022608 -394.9064 0 349600 -394.9064 -394.9064 0.009632026 0.1286573 -0.042374217 -0.057387006 -394.9064 0 349700 -394.9064 -394.9064 -0.036463303 -0.039727875 -0.0070847369 -0.062577297 -394.9064 0 349800 -394.9064 -394.9064 -0.0020127349 -0.0013077047 0.00015441136 -0.0048849115 -394.9064 0 349900 -394.9064 -394.9064 -0.0076879429 -0.0081194918 -0.017747698 0.002803361 -394.9064 0 350000 -394.9064 -394.9064 -0.0006889489 -0.00017613942 -0.0016556681 -0.00023503917 -394.9064 0 350100 -394.9064 -394.9064 -1.0448877e-05 -1.751338e-05 -9.054786e-06 -4.7784654e-06 -394.9064 0 350200 -394.9064 -394.9064 8.0273177e-10 7.4512208e-10 -1.8397666e-09 3.5028399e-09 -394.9064 0 350300 -394.9064 -394.9064 4.0293677e-10 5.7757963e-10 3.5069125e-10 2.8053944e-10 -394.9064 0 350322 -394.9064 -394.9064 -1.1301149e-09 -8.6198296e-10 -1.3888066e-09 -1.1395551e-09 -394.9064 0 Loop time of 0.957302 on 1 procs for 1053 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.903178215 -394.90640059 -394.90640059 Force two-norm initial, final = 0.479496 2.67355e-12 Force max component initial, final = 0.428032 1.66917e-12 Final line search alpha, max atom move = 1 1.66917e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83466 | 0.83466 | 0.83466 | 0.0 | 87.19 Neigh | 0.021816 | 0.021816 | 0.021816 | 0.0 | 2.28 Comm | 0.025504 | 0.025504 | 0.025504 | 0.0 | 2.66 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.10 Other | | 0.07421 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 56 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 : 350322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350322 -394.85695 -394.85695 101.41974 -45.534282 18.838407 330.9551 -394.85695 0 350400 -394.85954 -394.85954 3.6132279 4.1990735 5.4864831 1.1541271 -394.85954 0 350500 -394.85958 -394.85958 0.089868515 -0.018437242 0.45890584 -0.17086305 -394.85958 0 350600 -394.85958 -394.85958 -0.47557155 0.41118164 -0.25273223 -1.5851641 -394.85958 0 350700 -394.85958 -394.85958 -0.0086104406 -0.0093376036 0.01359589 -0.030089608 -394.85958 0 350800 -394.85958 -394.85958 0.0042786013 0.005592047 0.0025457025 0.0046980544 -394.85958 0 350900 -394.85958 -394.85958 9.8961789e-05 8.2856862e-05 0.00012004551 9.3982993e-05 -394.85958 0 351000 -394.85958 -394.85958 8.1347679e-06 -3.9694782e-05 5.0323436e-05 1.377565e-05 -394.85958 0 351100 -394.85958 -394.85958 5.5879852e-08 1.2604035e-07 1.1295893e-07 -7.135972e-08 -394.85958 0 351200 -394.85958 -394.85958 2.3352978e-08 1.6460228e-08 4.4046559e-08 9.5521481e-09 -394.85958 0 351255 -394.85958 -394.85958 -2.6799973e-09 -2.5528499e-09 -9.3496564e-09 3.8625143e-09 -394.85958 0 Loop time of 0.85384 on 1 procs for 933 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 = -394.856946532 -394.859578507 -394.859578507 Force two-norm initial, final = 0.428556 1.3069e-11 Force max component initial, final = 0.397814 1.12404e-11 Final line search alpha, max atom move = 1 1.12404e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73569 | 0.73569 | 0.73569 | 0.0 | 86.16 Neigh | 0.028287 | 0.028287 | 0.028287 | 0.0 | 3.31 Comm | 0.02324 | 0.02324 | 0.02324 | 0.0 | 2.72 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.10 Other | | 0.06563 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 70 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 : 351255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351255 -394.81536 -394.81536 107.03934 -10.373139 10.57598 320.91518 -394.81536 0 351300 -394.81752 -394.81752 -22.987762 -11.5498 -20.686802 -36.726685 -394.81752 0 351400 -394.8176 -394.8176 -1.3835741 -2.0889907 -1.7440435 -0.31768811 -394.8176 0 351500 -394.8176 -394.8176 -0.39396158 0.11400138 -0.73483837 -0.56104777 -394.8176 0 351600 -394.8176 -394.8176 0.13094992 -0.086942195 -0.18954408 0.66933605 -394.8176 0 351700 -394.8176 -394.8176 0.0077168654 0.028005369 0.0018827239 -0.0067374966 -394.8176 0 351800 -394.8176 -394.8176 -0.0070079095 -0.018748468 0.017432523 -0.019707784 -394.8176 0 351900 -394.8176 -394.8176 -0.0010262578 -0.0011751098 -0.0010843599 -0.0008193037 -394.8176 0 352000 -394.8176 -394.8176 -1.3145681e-07 4.4610123e-06 2.1346713e-06 -6.990054e-06 -394.8176 0 352100 -394.8176 -394.8176 -1.0235918e-08 2.2530117e-08 -3.6425403e-08 -1.681247e-08 -394.8176 0 352184 -394.8176 -394.8176 -2.0021591e-09 4.4840195e-10 -2.4208705e-09 -4.0340087e-09 -394.8176 0 Loop time of 0.85489 on 1 procs for 929 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 = -394.815357925 -394.81760001 -394.81760001 Force two-norm initial, final = 0.409446 5.93723e-12 Force max component initial, final = 0.385842 4.84984e-12 Final line search alpha, max atom move = 1 4.84984e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73623 | 0.73623 | 0.73623 | 0.0 | 86.12 Neigh | 0.0289 | 0.0289 | 0.0289 | 0.0 | 3.38 Comm | 0.023082 | 0.023082 | 0.023082 | 0.0 | 2.70 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.09 Other | | 0.06571 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 352184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352184 -394.77906 -394.77906 116.43257 14.917571 2.7428135 331.63732 -394.77906 0 352200 -394.78084 -394.78084 48.054788 -71.335033 105.68715 109.81225 -394.78084 0 352300 -394.7811 -394.7811 -9.7724731 -9.9374629 -6.811177 -12.568779 -394.7811 0 352400 -394.78111 -394.78111 -0.10169115 -0.062784502 -1.1745107 0.93222173 -394.78111 0 352500 -394.78111 -394.78111 -0.014112436 -0.20922068 -0.28367784 0.45056122 -394.78111 0 352600 -394.78111 -394.78111 -0.00082624559 0.033061195 -0.074410746 0.038870814 -394.78111 0 352700 -394.78111 -394.78111 0.00096655858 0.0011083667 -0.00083074087 0.0026220499 -394.78111 0 352800 -394.78111 -394.78111 5.7208435e-05 0.0001110812 4.5345403e-05 1.5198701e-05 -394.78111 0 352900 -394.78111 -394.78111 3.2025552e-06 4.7775108e-05 -2.6041999e-05 -1.2125444e-05 -394.78111 0 353000 -394.78111 -394.78111 -3.2547485e-08 -2.8732877e-08 -3.5403208e-08 -3.350637e-08 -394.78111 0 353044 -394.78111 -394.78111 -3.2452927e-08 -2.473067e-08 -4.2090759e-08 -3.0537353e-08 -394.78111 0 Loop time of 0.792028 on 1 procs for 860 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.779059736 -394.781110251 -394.781110251 Force two-norm initial, final = 0.418734 6.96103e-11 Force max component initial, final = 0.39883 5.06315e-11 Final line search alpha, max atom move = 1 5.06315e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67568 | 0.67568 | 0.67568 | 0.0 | 85.31 Neigh | 0.033344 | 0.033344 | 0.033344 | 0.0 | 4.21 Comm | 0.021506 | 0.021506 | 0.021506 | 0.0 | 2.72 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.09 Other | | 0.06062 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 75 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 : 353044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353044 -394.74942 -394.74942 122.85776 39.107684 -4.9499989 334.41559 -394.74942 0 353100 -394.75111 -394.75111 5.3390033 28.268152 -18.620102 6.3689596 -394.75111 0 353200 -394.7512 -394.7512 -1.5984355 0.85811575 3.8188783 -9.4723005 -394.7512 0 353300 -394.7512 -394.7512 0.084025827 0.47813268 0.2287698 -0.45482499 -394.7512 0 353400 -394.7512 -394.7512 0.011163085 -0.04225804 0.015019852 0.060727441 -394.7512 0 353500 -394.7512 -394.7512 -0.050104963 -0.041313282 -0.047416779 -0.061584828 -394.7512 0 353600 -394.7512 -394.7512 0.0020594038 -0.012045143 0.0093833826 0.0088399717 -394.7512 0 353700 -394.7512 -394.7512 0.0007435752 0.00078442317 -0.00023644029 0.0016827427 -394.7512 0 353800 -394.7512 -394.7512 2.572638e-07 -2.8874264e-05 -1.84495e-05 4.8095556e-05 -394.7512 0 353867 -394.7512 -394.7512 -1.0469388e-07 -8.3708361e-08 2.1972603e-07 -4.500993e-07 -394.7512 0 Loop time of 0.842869 on 1 procs for 823 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 = -394.749421585 -394.751203086 -394.751203086 Force two-norm initial, final = 0.420557 6.12532e-10 Force max component initial, final = 0.402271 5.41392e-10 Final line search alpha, max atom move = 1 5.41392e-10 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70507 | 0.70507 | 0.70507 | 0.0 | 83.65 Neigh | 0.045643 | 0.045643 | 0.045643 | 0.0 | 5.42 Comm | 0.023901 | 0.023901 | 0.023901 | 0.0 | 2.84 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.02 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.09 Other | | 0.06732 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 104 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 : 353867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353867 -394.72714 -394.72714 122.81831 67.287382 -9.971744 311.1393 -394.72714 0 353900 -394.7284 -394.7284 -107.21347 -103.75948 -119.7357 -98.145219 -394.7284 0 354000 -394.7285 -394.7285 -0.14797884 -3.7967387 1.6716274 1.6811748 -394.7285 0 354100 -394.7285 -394.7285 -0.56819047 -1.1443264 -0.80467087 0.24442586 -394.7285 0 354200 -394.7285 -394.7285 -0.027725164 0.48822844 1.343286 -1.91469 -394.7285 0 354300 -394.7285 -394.7285 -0.0095274268 -0.011569416 -0.016886292 -0.00012657207 -394.7285 0 354400 -394.7285 -394.7285 -0.0087461418 -0.014678653 -0.0086442124 -0.0029155602 -394.7285 0 354500 -394.7285 -394.7285 -0.0011742149 -0.00049373225 -0.0012303263 -0.0017985861 -394.7285 0 354600 -394.7285 -394.7285 -3.4197527e-07 -6.2356168e-07 -1.0233362e-06 6.2097211e-07 -394.7285 0 354700 -394.7285 -394.7285 2.4295967e-07 2.9925651e-07 2.931642e-07 1.364583e-07 -394.7285 0 354768 -394.7285 -394.7285 1.2145709e-09 -2.2850931e-10 6.4006966e-10 3.2321522e-09 -394.7285 0 Loop time of 0.843544 on 1 procs for 901 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 = -394.727143477 -394.728499079 -394.728499079 Force two-norm initial, final = 0.394693 4.9445e-12 Force max component initial, final = 0.374366 3.88875e-12 Final line search alpha, max atom move = 1 3.88875e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72669 | 0.72669 | 0.72669 | 0.0 | 86.15 Neigh | 0.025843 | 0.025843 | 0.025843 | 0.0 | 3.06 Comm | 0.022764 | 0.022764 | 0.022764 | 0.0 | 2.70 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.10 Other | | 0.06718 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 354768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354768 -394.71208 -394.71208 111.11832 86.384942 -11.804459 258.77449 -394.71208 0 354800 -394.71282 -394.71282 3.7749878 -3.0619444 9.3600045 5.0269033 -394.71282 0 354900 -394.71291 -394.71291 -0.81448391 -0.81735473 -0.96524153 -0.66085545 -394.71291 0 355000 -394.71291 -394.71291 0.032825862 0.13242125 0.072619271 -0.10656293 -394.71291 0 355100 -394.71291 -394.71291 0.02220538 0.011069796 0.077468825 -0.021922481 -394.71291 0 355200 -394.71291 -394.71291 -0.0034987266 0.011163239 0.00075688888 -0.022416308 -394.71291 0 355246 -394.71291 -394.71291 -0.029222956 -0.035573706 -0.031419895 -0.020675267 -394.71291 0 Loop time of 0.443077 on 1 procs for 478 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 = -394.712076342 -394.712912768 -394.712912768 Force two-norm initial, final = 0.336133 6.41174e-05 Force max component initial, final = 0.311435 4.28192e-05 Final line search alpha, max atom move = 1 4.28192e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37037 | 0.37037 | 0.37037 | 0.0 | 83.59 Neigh | 0.02667 | 0.02667 | 0.02667 | 0.0 | 6.02 Comm | 0.012476 | 0.012476 | 0.012476 | 0.0 | 2.82 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.09 Other | | 0.03308 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 355246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355246 -394.70365 -394.70365 80.00502 79.274323 -12.71266 173.4534 -394.70365 0 355300 -394.70397 -394.70397 2.8560465 2.8383148 2.556197 3.1736278 -394.70397 0 355400 -394.70399 -394.70399 1.1319457 0.97151185 1.5972719 0.82705333 -394.70399 0 355500 -394.70399 -394.70399 -1.023721 -1.8340924 -0.75670374 -0.48036675 -394.70399 0 355600 -394.70399 -394.70399 0.13943025 -0.23894848 0.11679671 0.54044253 -394.70399 0 355700 -394.70399 -394.70399 -0.35429854 -0.20343192 -0.55662209 -0.30284162 -394.70399 0 355800 -394.70399 -394.70399 -0.0091276828 0.0023661412 -0.0176652 -0.01208399 -394.70399 0 355900 -394.70399 -394.70399 -0.036859167 0.022924909 -0.069792915 -0.063709497 -394.70399 0 356000 -394.70399 -394.70399 0.0035588909 0.0031720259 0.0041703889 0.0033342578 -394.70399 0 356100 -394.70399 -394.70399 -0.00094691288 -0.0016156994 0.0013414443 -0.0025664835 -394.70399 0 356200 -394.70399 -394.70399 -0.000409223 -0.00049886684 -0.00034385247 -0.00038494969 -394.70399 0 356284 -394.70399 -394.70399 -8.2541439e-05 -0.00033267971 0.00014062143 -5.5566039e-05 -394.70399 0 Loop time of 0.915748 on 1 procs for 1038 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.70365135 -394.703992284 -394.703992284 Force two-norm initial, final = 0.233915 4.64418e-07 Force max component initial, final = 0.208795 4.00494e-07 Final line search alpha, max atom move = 1 4.00494e-07 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79851 | 0.79851 | 0.79851 | 0.0 | 87.20 Neigh | 0.020271 | 0.020271 | 0.020271 | 0.0 | 2.21 Comm | 0.024427 | 0.024427 | 0.024427 | 0.0 | 2.67 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.09 Other | | 0.07149 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 356284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356284 -394.7012 -394.7012 28.247013 38.944447 -17.164294 62.960884 -394.7012 0 356300 -394.70124 -394.70124 -15.110316 -0.40406932 -16.841571 -28.085309 -394.70124 0 356400 -394.70125 -394.70125 -0.48337421 -0.3564672 -0.17658348 -0.91707195 -394.70125 0 356500 -394.70125 -394.70125 -1.0498322 -1.2538766 -0.10736618 -1.788254 -394.70125 0 356600 -394.70125 -394.70125 -0.37271226 -0.64639035 0.0067523155 -0.47849873 -394.70125 0 356700 -394.70125 -394.70125 0.32279633 0.54718479 0.48032332 -0.059119119 -394.70125 0 356800 -394.70125 -394.70125 -0.18876965 -0.30107271 -0.10053716 -0.16469909 -394.70125 0 356900 -394.70125 -394.70125 -0.046047325 -0.021162323 -0.023296737 -0.093682915 -394.70125 0 357000 -394.70125 -394.70125 0.15478623 0.17449907 0.15421339 0.13564624 -394.70125 0 357100 -394.70125 -394.70125 0.049157842 0.043491243 0.040722614 0.06325967 -394.70125 0 357200 -394.70125 -394.70125 0.00080154618 0.00076193839 0.00070071653 0.00094198363 -394.70125 0 357300 -394.70125 -394.70125 1.2038626e-05 3.3141219e-05 -1.2043955e-05 1.5018612e-05 -394.70125 0 357400 -394.70125 -394.70125 1.4301854e-08 3.7535894e-08 2.2374783e-07 -2.1837816e-07 -394.70125 0 357500 -394.70125 -394.70125 -8.6632722e-09 -5.2857364e-09 -1.3255522e-08 -7.4485581e-09 -394.70125 0 357575 -394.70125 -394.70125 -8.0679143e-10 -2.8929671e-09 1.7532128e-10 2.9727156e-10 -394.70125 0 Loop time of 1.12911 on 1 procs for 1291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.701202857 -394.701247532 -394.701247532 Force two-norm initial, final = 0.0924631 3.85688e-12 Force max component initial, final = 0.0758005 3.48295e-12 Final line search alpha, max atom move = 1 3.48295e-12 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0004 | 1.0004 | 1.0004 | 0.0 | 88.60 Neigh | 0.0074222 | 0.0074222 | 0.0074222 | 0.0 | 0.66 Comm | 0.029318 | 0.029318 | 0.029318 | 0.0 | 2.60 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.001127 | 0.001127 | 0.001127 | 0.0 | 0.10 Other | | 0.09055 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 357575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357575 -394.70452 -394.70452 -24.643809 -7.3671054 -19.996346 -46.567975 -394.70452 0 357600 -394.7046 -394.7046 -3.0169758 -3.9316798 -2.5702836 -2.548964 -394.7046 0 357700 -394.70461 -394.70461 0.24313273 0.57032407 0.76535994 -0.6062858 -394.70461 0 357800 -394.70461 -394.70461 0.26306886 0.37059497 0.25252422 0.16608737 -394.70461 0 357900 -394.70461 -394.70461 -0.029712161 -0.031369093 -0.011154127 -0.046613265 -394.70461 0 358000 -394.70461 -394.70461 0.014352975 -0.0015628556 0.027084169 0.01753761 -394.70461 0 358100 -394.70461 -394.70461 0.00053314341 4.2089966e-05 0.00085377492 0.00070356534 -394.70461 0 358200 -394.70461 -394.70461 6.0633893e-05 8.367337e-05 4.1414032e-05 5.6814277e-05 -394.70461 0 358300 -394.70461 -394.70461 -2.8571118e-06 2.1008912e-06 -6.7634676e-06 -3.908759e-06 -394.70461 0 358400 -394.70461 -394.70461 1.5538292e-09 -1.689099e-10 3.8920094e-09 9.3838812e-10 -394.70461 0 358477 -394.70461 -394.70461 -4.4531916e-09 -7.6481739e-09 -9.1321468e-09 3.4207459e-09 -394.70461 0 Loop time of 0.785548 on 1 procs for 902 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 = -394.704523498 -394.704606705 -394.704606705 Force two-norm initial, final = 0.0665384 1.53906e-11 Force max component initial, final = 0.0560672 1.09945e-11 Final line search alpha, max atom move = 1 1.09945e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69612 | 0.69612 | 0.69612 | 0.0 | 88.62 Neigh | 0.00583 | 0.00583 | 0.00583 | 0.0 | 0.74 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 2.64 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.10 Other | | 0.06192 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 358477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358477 -394.71421 -394.71421 -60.544503 -28.694405 -13.829303 -139.1098 -394.71421 0 358500 -394.71456 -394.71456 -22.231514 -56.766628 -8.5680912 -1.3598226 -394.71456 0 358600 -394.71461 -394.71461 0.65293179 0.94261693 0.2121293 0.80404913 -394.71461 0 358700 -394.71462 -394.71462 -0.28733896 -0.20351968 -0.74711129 0.088614094 -394.71462 0 358800 -394.71462 -394.71462 0.031274558 0.072987879 -0.010150789 0.030986585 -394.71462 0 358900 -394.71462 -394.71462 -0.00010083822 0.0002751042 -0.00082751714 0.00024989827 -394.71462 0 359000 -394.71462 -394.71462 -1.168374e-05 1.6023213e-06 -2.6728155e-05 -9.9253853e-06 -394.71462 0 359100 -394.71462 -394.71462 -3.6283472e-06 -5.4033986e-07 -2.4272339e-06 -7.9174678e-06 -394.71462 0 359200 -394.71462 -394.71462 -2.4288308e-09 -1.690585e-09 3.9126162e-10 -5.9871691e-09 -394.71462 0 359300 -394.71462 -394.71462 1.0914424e-08 1.6577712e-08 1.0482626e-08 5.6829333e-09 -394.71462 0 359343 -394.71462 -394.71462 1.5481958e-09 1.4869044e-09 2.3952205e-09 7.6246238e-10 -394.71462 0 Loop time of 0.796505 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 = -394.714210614 -394.71461598 -394.71461598 Force two-norm initial, final = 0.179413 5.03456e-12 Force max component initial, final = 0.167477 2.88321e-12 Final line search alpha, max atom move = 1 2.88321e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69861 | 0.69861 | 0.69861 | 0.0 | 87.71 Neigh | 0.011614 | 0.011614 | 0.011614 | 0.0 | 1.46 Comm | 0.021157 | 0.021157 | 0.021157 | 0.0 | 2.66 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.10 Other | | 0.06416 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359343 -394.73137 -394.73137 -84.58527 -30.361224 -5.6963724 -217.69821 -394.73137 0 359400 -394.73225 -394.73225 -3.976418 -9.861317 -1.1859911 -0.88194582 -394.73225 0 359500 -394.73228 -394.73228 1.0386279 2.1079036 0.76469614 0.24328385 -394.73228 0 359600 -394.73228 -394.73228 1.0806199 0.58292819 1.7856677 0.87326373 -394.73228 0 359700 -394.73228 -394.73228 -0.39213288 -0.25337736 1.5804625 -2.5034838 -394.73228 0 359800 -394.73228 -394.73228 0.047905118 0.068038044 -0.0058536991 0.081531008 -394.73228 0 359900 -394.73228 -394.73228 0.015021774 -0.0083059138 -0.025724478 0.079095714 -394.73228 0 360000 -394.73228 -394.73228 -0.042801701 -0.044263948 -0.05253202 -0.031609136 -394.73228 0 360100 -394.73228 -394.73228 -0.0094174503 -0.026985719 -0.0015015355 0.00023490356 -394.73228 0 360200 -394.73228 -394.73228 0.0018997902 0.0014322273 0.0043733612 -0.0001062178 -394.73228 0 360300 -394.73228 -394.73228 0.0010697341 -0.00082061967 -1.953433e-05 0.0040493563 -394.73228 0 360400 -394.73228 -394.73228 0.0031221793 0.0039748312 0.0054412903 -4.9583729e-05 -394.73228 0 360500 -394.73228 -394.73228 9.1897443e-06 0.00012181172 -4.064213e-05 -5.3600358e-05 -394.73228 0 360600 -394.73228 -394.73228 6.955236e-07 9.6380059e-07 -1.5167737e-07 1.2744476e-06 -394.73228 0 360700 -394.73228 -394.73228 6.0030548e-09 3.7839267e-10 1.4711798e-08 2.9189734e-09 -394.73228 0 360800 -394.73228 -394.73228 -6.1588872e-10 4.0443178e-10 -4.2666963e-10 -1.8254283e-09 -394.73228 0 360819 -394.73228 -394.73228 -2.3303139e-09 4.2817479e-10 -3.5501811e-09 -3.8689352e-09 -394.73228 0 Loop time of 1.30219 on 1 procs for 1476 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 = -394.731374221 -394.73228352 -394.73228352 Force two-norm initial, final = 0.275237 7.73058e-12 Force max component initial, final = 0.262056 4.65741e-12 Final line search alpha, max atom move = 1 4.65741e-12 Iterations, force evaluations = 1476 2952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1387 | 1.1387 | 1.1387 | 0.0 | 87.44 Neigh | 0.025399 | 0.025399 | 0.025399 | 0.0 | 1.95 Comm | 0.034522 | 0.034522 | 0.034522 | 0.0 | 2.65 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.15 Other | | 0.1013 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 360819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360819 -394.75734 -394.75734 -105.0597 -25.52885 -3.1298465 -286.5204 -394.75734 0 360900 -394.75881 -394.75881 0.35606319 -4.573666 4.105666 1.5361895 -394.75881 0 361000 -394.75886 -394.75886 0.44612911 1.2994486 -0.17215943 0.21109814 -394.75886 0 361100 -394.75886 -394.75886 0.25353913 0.058771656 0.29153059 0.41031513 -394.75886 0 361200 -394.75886 -394.75886 0.43399167 0.11522281 0.76056326 0.42618893 -394.75886 0 361300 -394.75886 -394.75886 0.029345711 -0.012867233 0.054250307 0.046654059 -394.75886 0 361400 -394.75886 -394.75886 -0.0064406724 -0.017269426 0.030122911 -0.032175503 -394.75886 0 361449 -394.75886 -394.75886 -0.03797949 -0.057059283 -0.037920229 -0.018958958 -394.75886 0 Loop time of 0.589508 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.757338407 -394.758855499 -394.758855499 Force two-norm initial, final = 0.359398 9.3129e-05 Force max component initial, final = 0.344834 6.86545e-05 Final line search alpha, max atom move = 1 6.86545e-05 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49454 | 0.49454 | 0.49454 | 0.0 | 83.89 Neigh | 0.031936 | 0.031936 | 0.031936 | 0.0 | 5.42 Comm | 0.016746 | 0.016746 | 0.016746 | 0.0 | 2.84 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.09 Other | | 0.04563 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 361449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361449 -394.79319 -394.79319 -127.98879 -26.214411 -9.8750812 -347.87687 -394.79319 0 361500 -394.79528 -394.79528 -3.3208928 -4.4678396 -3.9391318 -1.5557071 -394.79528 0 361600 -394.79535 -394.79535 -3.8871372 -3.1552771 -4.9827523 -3.5233821 -394.79535 0 361700 -394.79535 -394.79535 -0.047310009 -0.045863596 -0.046812559 -0.049253873 -394.79535 0 361800 -394.79535 -394.79535 -0.022144855 -0.020349543 -0.025252658 -0.020832363 -394.79535 0 361900 -394.79535 -394.79535 -0.085556425 -0.057521328 -0.086643266 -0.11250468 -394.79535 0 362000 -394.79535 -394.79535 -0.057903734 -0.062416917 -0.060131019 -0.051163265 -394.79535 0 362100 -394.79535 -394.79535 -4.7025135e-05 -0.01770148 0.0038014993 0.013758905 -394.79535 0 362200 -394.79535 -394.79535 -0.00098895513 -0.00080666874 -0.00059701433 -0.0015631823 -394.79535 0 362300 -394.79535 -394.79535 -2.7257404e-05 -3.6812858e-05 -2.8302684e-05 -1.665667e-05 -394.79535 0 362400 -394.79535 -394.79535 7.2402885e-09 3.9845504e-07 -1.0214347e-06 6.4470052e-07 -394.79535 0 362500 -394.79535 -394.79535 -1.5434286e-08 -1.5418549e-08 -1.431609e-08 -1.6568219e-08 -394.79535 0 362554 -394.79535 -394.79535 -5.9542083e-09 -7.2442294e-09 -3.1925116e-09 -7.425884e-09 -394.79535 0 Loop time of 0.958441 on 1 procs for 1105 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 = -394.793193349 -394.795354637 -394.795354637 Force two-norm initial, final = 0.435303 1.51758e-11 Force max component initial, final = 0.418574 8.93572e-12 Final line search alpha, max atom move = 1 8.93572e-12 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83172 | 0.83172 | 0.83172 | 0.0 | 86.78 Neigh | 0.024859 | 0.024859 | 0.024859 | 0.0 | 2.59 Comm | 0.02627 | 0.02627 | 0.02627 | 0.0 | 2.74 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.10 Other | | 0.07446 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 65 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 : 362554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362554 -394.83954 -394.83954 -147.6708 -21.1251 -22.303896 -399.58339 -394.83954 0 362600 -394.84215 -394.84215 12.379389 18.536355 19.730156 -1.1283442 -394.84215 0 362700 -394.84229 -394.84229 7.3055337 10.661547 6.0389407 5.2161134 -394.84229 0 362800 -394.84229 -394.84229 0.17484979 0.42736777 1.3441078 -1.2469262 -394.84229 0 362900 -394.84229 -394.84229 0.1268416 -0.056498397 0.18811496 0.24890823 -394.84229 0 363000 -394.84229 -394.84229 0.014599451 -0.0042281108 0.03737351 0.010652955 -394.84229 0 363100 -394.84229 -394.84229 0.00012159391 9.3862166e-05 0.00013855042 0.00013236913 -394.84229 0 363200 -394.84229 -394.84229 1.5888353e-05 -2.949405e-05 5.4411729e-05 2.2747379e-05 -394.84229 0 363213 -394.84229 -394.84229 -6.6049967e-05 -0.00016001817 1.5763026e-05 -5.389476e-05 -394.84229 0 Loop time of 0.608267 on 1 procs for 659 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.839536866 -394.842294868 -394.842294868 Force two-norm initial, final = 0.499188 2.04499e-07 Force max component initial, final = 0.480647 1.92407e-07 Final line search alpha, max atom move = 1 1.92407e-07 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5147 | 0.5147 | 0.5147 | 0.0 | 84.62 Neigh | 0.028081 | 0.028081 | 0.028081 | 0.0 | 4.62 Comm | 0.017142 | 0.017142 | 0.017142 | 0.0 | 2.82 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.09 Other | | 0.04766 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 363213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363213 -394.89649 -394.89649 -157.53314 3.0859951 -34.280457 -441.40496 -394.89649 0 363300 -394.89978 -394.89978 -10.992571 -33.743813 -1.2982893 2.0643899 -394.89978 0 363400 -394.89983 -394.89983 0.22751756 -1.7330746 0.9025284 1.5130988 -394.89983 0 363500 -394.89983 -394.89983 -0.11099636 -0.12298496 -0.19462778 -0.015376347 -394.89983 0 363600 -394.89984 -394.89984 0.016701824 0.014067824 0.01913545 0.016902198 -394.89984 0 363700 -394.89984 -394.89984 -0.001891896 -0.0018139834 -0.0095591077 0.0056974032 -394.89984 0 363800 -394.89984 -394.89984 -4.4182928e-05 -3.1934741e-05 -0.00010328074 2.6667001e-06 -394.89984 0 363900 -394.89984 -394.89984 -9.3195752e-06 -1.5933253e-05 -1.1809958e-05 -2.1551381e-07 -394.89984 0 364000 -394.89984 -394.89984 -5.1913618e-08 -2.0795982e-08 -8.0243043e-08 -5.4701828e-08 -394.89984 0 364071 -394.89984 -394.89984 8.4492808e-09 1.278305e-08 2.7511411e-08 -1.4946619e-08 -394.89984 0 Loop time of 0.857665 on 1 procs for 858 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.89649273 -394.8998351 -394.8998351 Force two-norm initial, final = 0.551206 4.10793e-11 Force max component initial, final = 0.530777 3.30691e-11 Final line search alpha, max atom move = 1 3.30691e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71947 | 0.71947 | 0.71947 | 0.0 | 83.89 Neigh | 0.04413 | 0.04413 | 0.04413 | 0.0 | 5.15 Comm | 0.03057 | 0.03057 | 0.03057 | 0.0 | 3.56 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.09 Other | | 0.06255 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 106 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 : 364071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364071 -394.96393 -394.96393 -157.41104 56.959058 -43.392103 -485.80007 -394.96393 0 364100 -394.96767 -394.96767 -9.9532191 -95.512439 79.083402 -13.430621 -394.96767 0 364200 -394.96808 -394.96808 10.479553 2.7354701 8.1383958 20.564792 -394.96808 0 364300 -394.96809 -394.96809 2.0869162 1.6532241 3.0972838 1.5102409 -394.96809 0 364400 -394.96809 -394.96809 0.071263427 0.022926242 0.18972066 0.0011433794 -394.96809 0 364500 -394.96809 -394.96809 -0.0058694273 0.008087205 -0.017016989 -0.0086784982 -394.96809 0 364600 -394.96809 -394.96809 0.021378782 0.028616906 0.028276583 0.007242858 -394.96809 0 364700 -394.96809 -394.96809 0.0012113609 0.0025368611 0.0052173507 -0.0041201292 -394.96809 0 364800 -394.96809 -394.96809 -0.0003855712 -0.0004168221 -0.00031722865 -0.00042266286 -394.96809 0 364900 -394.96809 -394.96809 -3.2747779e-08 6.167436e-08 -1.2160523e-07 -3.831247e-08 -394.96809 0 364995 -394.96809 -394.96809 1.49298e-08 2.0542301e-08 1.1903465e-08 1.2343634e-08 -394.96809 0 Loop time of 0.889773 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 = -394.963928676 -394.968093602 -394.968093602 Force two-norm initial, final = 0.611474 3.50661e-11 Force max component initial, final = 0.583953 2.46789e-11 Final line search alpha, max atom move = 1 2.46789e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75026 | 0.75026 | 0.75026 | 0.0 | 84.32 Neigh | 0.041157 | 0.041157 | 0.041157 | 0.0 | 4.63 Comm | 0.025567 | 0.025567 | 0.025567 | 0.0 | 2.87 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.10 Other | | 0.07171 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 364995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364995 -395.03986 -395.03986 -96.227894 184.08927 -33.034302 -439.73865 -395.03986 0 365000 -395.04189 -395.04189 -230.04938 -484.2217 101.25542 -307.18187 -395.04189 0 365100 -395.04299 -395.04299 -4.3514068 -2.1292394 -3.9662597 -6.9587213 -395.04299 0 365200 -395.04302 -395.04302 -1.2988801 -0.97965848 -0.81648863 -2.1004932 -395.04302 0 365300 -395.04302 -395.04302 0.048763348 0.086482617 0.052568041 0.0072393861 -395.04302 0 365400 -395.04302 -395.04302 -0.13609576 -0.32468667 -0.086950166 0.003349553 -395.04302 0 365500 -395.04302 -395.04302 -0.050645886 -0.041518582 -0.0029766752 -0.1074424 -395.04302 0 365600 -395.04302 -395.04302 -0.01104099 -0.017050383 -0.016974573 0.00090198605 -395.04302 0 365700 -395.04302 -395.04302 -0.00077041057 -0.00075608531 -0.00075191579 -0.00080323061 -395.04302 0 365790 -395.04302 -395.04302 1.2918681e-05 0.00013008855 0.00014486637 -0.00023619888 -395.04302 0 Loop time of 0.745536 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 = -395.039863787 -395.043017029 -395.043017029 Force two-norm initial, final = 0.592936 3.68421e-07 Force max component initial, final = 0.528395 2.83909e-07 Final line search alpha, max atom move = 1 2.83909e-07 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63172 | 0.63172 | 0.63172 | 0.0 | 84.73 Neigh | 0.032014 | 0.032014 | 0.032014 | 0.0 | 4.29 Comm | 0.021197 | 0.021197 | 0.021197 | 0.0 | 2.84 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.09 Other | | 0.05975 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 365790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365790 -395.11251 -395.11251 -44.444784 196.87907 -1.7728095 -328.44061 -395.11251 0 365800 -395.11375 -395.11375 -11.467916 -8.9374462 5.6584439 -31.124747 -395.11375 0 365900 -395.11416 -395.11416 2.0826029 2.1962565 2.054708 1.9968442 -395.11416 0 366000 -395.11416 -395.11416 0.1722834 0.059079576 0.076955071 0.38081557 -395.11416 0 366100 -395.11416 -395.11416 0.09136563 -0.11061919 -0.102634 0.48735007 -395.11416 0 366200 -395.11416 -395.11416 -0.16553321 -0.19352024 -0.18818469 -0.11489469 -395.11416 0 366300 -395.11416 -395.11416 0.0036653829 0.0049938116 -0.0011027859 0.0071051231 -395.11416 0 366400 -395.11416 -395.11416 0.00084180567 0.00053094986 0.0009693997 0.0010250675 -395.11416 0 366500 -395.11416 -395.11416 1.0534867e-06 1.5319127e-06 1.6995264e-06 -7.0978911e-08 -395.11416 0 366600 -395.11416 -395.11416 -1.4862733e-08 5.888427e-08 -7.8147569e-08 -2.5324899e-08 -395.11416 0 366700 -395.11416 -395.11416 1.9921568e-08 1.7341759e-08 2.0081689e-08 2.2341257e-08 -395.11416 0 366800 -395.11416 -395.11416 -2.5168965e-09 -5.0749928e-09 -1.6629084e-09 -8.1278835e-10 -395.11416 0 366807 -395.11416 -395.11416 -1.5187398e-09 -6.236989e-10 -1.9516797e-09 -1.980841e-09 -395.11416 0 Loop time of 0.95614 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112510871 -395.114164453 -395.114164453 Force two-norm initial, final = 0.473374 3.64536e-12 Force max component initial, final = 0.39458 2.3805e-12 Final line search alpha, max atom move = 1 2.3805e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82185 | 0.82185 | 0.82185 | 0.0 | 85.95 Neigh | 0.027822 | 0.027822 | 0.027822 | 0.0 | 2.91 Comm | 0.026562 | 0.026562 | 0.026562 | 0.0 | 2.78 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.10 Other | | 0.0788 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 70 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 : 366807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366807 -395.17539 -395.17539 -87.251859 24.114285 22.272408 -308.14227 -395.17539 0 366900 -395.17681 -395.17681 3.2351393 16.052588 -8.5860047 2.2388346 -395.17681 0 367000 -395.17682 -395.17682 0.46858684 0.78685463 0.48253185 0.13637403 -395.17682 0 367100 -395.17682 -395.17682 -0.34231388 -0.20494715 -0.48389335 -0.33810115 -395.17682 0 367200 -395.17682 -395.17682 0.087588771 0.18951229 0.052527392 0.020726628 -395.17682 0 367300 -395.17682 -395.17682 -0.014405543 0.0018632688 -0.051392581 0.0063126827 -395.17682 0 367390 -395.17682 -395.17682 -0.019446225 -0.045731543 -0.015960245 0.0033531126 -395.17682 0 Loop time of 0.728381 on 1 procs for 583 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.175389976 -395.176821459 -395.176821459 Force two-norm initial, final = 0.386643 6.66507e-05 Force max component initial, final = 0.370165 5.49223e-05 Final line search alpha, max atom move = 1 5.49223e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63444 | 0.63444 | 0.63444 | 0.0 | 87.10 Neigh | 0.021764 | 0.021764 | 0.021764 | 0.0 | 2.99 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 2.26 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.08 Other | | 0.05498 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 367390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367390 -395.22918 -395.22918 -136.04287 -139.20697 39.968564 -308.89019 -395.22918 0 367400 -395.23019 -395.23019 -12.20675 12.81161 -28.270395 -21.161463 -395.23019 0 367500 -395.23067 -395.23067 -1.580466 -2.0608296 -1.1586488 -1.5219196 -395.23067 0 367600 -395.23067 -395.23067 0.12087282 0.2767354 0.22821369 -0.14233062 -395.23067 0 367700 -395.23067 -395.23067 -0.03798554 0.088759417 0.070100092 -0.27281613 -395.23067 0 367800 -395.23067 -395.23067 0.00066728763 -0.00076790545 0.0026301628 0.00013960552 -395.23067 0 367900 -395.23067 -395.23067 0.00029515261 0.0003550249 0.00035250063 0.00017793229 -395.23067 0 368000 -395.23067 -395.23067 2.3987226e-05 3.2179663e-05 8.2234061e-06 3.1558608e-05 -395.23067 0 368056 -395.23067 -395.23067 -6.4098177e-08 -1.0624728e-07 5.1282763e-08 -1.3733001e-07 -395.23067 0 Loop time of 0.642368 on 1 procs for 666 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 = -395.229183543 -395.230674921 -395.230674921 Force two-norm initial, final = 0.42252 4.70646e-10 Force max component initial, final = 0.37101 1.64963e-10 Final line search alpha, max atom move = 1 1.64963e-10 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5423 | 0.5423 | 0.5423 | 0.0 | 84.42 Neigh | 0.026601 | 0.026601 | 0.026601 | 0.0 | 4.14 Comm | 0.018614 | 0.018614 | 0.018614 | 0.0 | 2.90 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.10 Other | | 0.0541 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 368056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368056 -395.27463 -395.27463 -153.95627 -226.97518 47.173126 -282.06676 -395.27463 0 368100 -395.27577 -395.27577 -3.0912697 -0.72195783 -4.6621325 -3.8897187 -395.27577 0 368200 -395.27587 -395.27587 0.086135284 -1.0896839 -3.4774716 4.8255614 -395.27587 0 368300 -395.27587 -395.27587 0.12851896 0.057228629 0.090489458 0.23783879 -395.27587 0 368400 -395.27587 -395.27587 -0.13965521 0.21844149 -0.34474947 -0.29265763 -395.27587 0 368500 -395.27587 -395.27587 0.0098747743 -0.032550216 0.068151947 -0.0059774087 -395.27587 0 368600 -395.27587 -395.27587 -0.0090377474 -0.016947748 0.012552956 -0.02271845 -395.27587 0 368700 -395.27587 -395.27587 0.025191062 0.02155774 0.030397742 0.023617705 -395.27587 0 368800 -395.27587 -395.27587 0.00062185372 -0.0053465564 0.0020405192 0.0051715983 -395.27587 0 368900 -395.27587 -395.27587 0.0010002035 0.0012160614 0.00088599781 0.0008985512 -395.27587 0 369000 -395.27587 -395.27587 4.6640757e-06 -1.3817401e-06 2.1591184e-05 -6.2172166e-06 -395.27587 0 369100 -395.27587 -395.27587 5.1678866e-06 1.1517304e-05 3.6434847e-06 3.428709e-07 -395.27587 0 369200 -395.27587 -395.27587 3.1611392e-08 3.152712e-08 3.0227662e-08 3.3079393e-08 -395.27587 0 369269 -395.27587 -395.27587 -4.175681e-09 -5.0864658e-09 -4.7633585e-09 -2.6772187e-09 -395.27587 0 Loop time of 1.08304 on 1 procs for 1213 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 = -395.274630934 -395.275867568 -395.275867568 Force two-norm initial, final = 0.447641 1.012e-11 Force max component initial, final = 0.338721 6.1079e-12 Final line search alpha, max atom move = 1 6.1079e-12 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93057 | 0.93057 | 0.93057 | 0.0 | 85.92 Neigh | 0.030788 | 0.030788 | 0.030788 | 0.0 | 2.84 Comm | 0.030863 | 0.030863 | 0.030863 | 0.0 | 2.85 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.10 Other | | 0.08949 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 369269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369269 -395.3093 -395.3093 -154.72795 -280.09242 41.027137 -225.11858 -395.3093 0 369300 -395.30995 -395.30995 7.0773547 -13.089162 17.072475 17.248751 -395.30995 0 369400 -395.31002 -395.31002 1.1560023 -3.4311965 1.0816067 5.8175966 -395.31002 0 369500 -395.31002 -395.31002 -0.0060800451 -0.044756099 -0.20834374 0.2348597 -395.31002 0 369600 -395.31002 -395.31002 0.061151042 0.084525451 0.10894229 -0.010014615 -395.31002 0 369700 -395.31002 -395.31002 0.072335541 0.11266712 -0.016645466 0.12098497 -395.31002 0 369800 -395.31002 -395.31002 -0.0081034992 -0.0065500063 -0.0078638662 -0.009896625 -395.31002 0 369900 -395.31002 -395.31002 -0.003680207 -0.0003210486 -0.0064567688 -0.0042628037 -395.31002 0 370000 -395.31002 -395.31002 -0.0014875401 -0.0074010241 0.0086551368 -0.0057167332 -395.31002 0 370100 -395.31002 -395.31002 -4.5899365e-06 -1.1345854e-05 -2.8526896e-06 4.2873389e-07 -395.31002 0 370200 -395.31002 -395.31002 -1.1928189e-07 -8.772911e-07 4.5150426e-07 6.7941179e-08 -395.31002 0 370300 -395.31002 -395.31002 6.1455532e-10 -9.1433004e-10 -1.6427379e-09 4.4007339e-09 -395.31002 0 370338 -395.31002 -395.31002 1.0473637e-09 1.6183649e-10 3.1678863e-09 -1.8763169e-10 -395.31002 0 Loop time of 0.966706 on 1 procs for 1069 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.309299173 -395.310020826 -395.310020826 Force two-norm initial, final = 0.439205 4.59593e-12 Force max component initial, final = 0.336272 3.80156e-12 Final line search alpha, max atom move = 1 3.80156e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83681 | 0.83681 | 0.83681 | 0.0 | 86.56 Neigh | 0.018826 | 0.018826 | 0.018826 | 0.0 | 1.95 Comm | 0.027112 | 0.027112 | 0.027112 | 0.0 | 2.80 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.0010414 | 0.0010414 | 0.0010414 | 0.0 | 0.11 Other | | 0.08272 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 49 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 : 370338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370338 -395.32852 -395.32852 -104.70802 -253.75028 48.089847 -108.46362 -395.32852 0 370400 -395.3287 -395.3287 1.5691191 3.1607361 1.2865314 0.26008984 -395.3287 0 370500 -395.32871 -395.32871 -0.39643027 -0.43631224 -0.023862596 -0.72911596 -395.32871 0 370600 -395.32871 -395.32871 0.31252733 0.47528628 0.29243798 0.16985773 -395.32871 0 370700 -395.32871 -395.32871 0.07365568 0.086268976 0.050918439 0.083779625 -395.32871 0 370800 -395.32871 -395.32871 0.0003333675 0.00069010825 0.0002839292 2.6065038e-05 -395.32871 0 370900 -395.32871 -395.32871 -1.3053894e-05 -5.9328642e-05 -8.4342545e-07 2.1010387e-05 -395.32871 0 371000 -395.32871 -395.32871 6.7260227e-07 -2.3157262e-07 -7.6614022e-07 3.0155196e-06 -395.32871 0 371100 -395.32871 -395.32871 -1.4974494e-09 -1.0687067e-08 -5.9162548e-09 1.2110973e-08 -395.32871 0 371200 -395.32871 -395.32871 1.6427264e-09 -2.7214884e-09 1.8468699e-08 -1.0819031e-08 -395.32871 0 371238 -395.32871 -395.32871 3.5465119e-11 1.6482317e-10 2.538843e-10 -3.1231211e-10 -395.32871 0 Loop time of 0.87217 on 1 procs for 900 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.328524441 -395.328708102 -395.328708102 Force two-norm initial, final = 0.337359 1.17939e-12 Force max component initial, final = 0.304578 3.74834e-13 Final line search alpha, max atom move = 1 3.74834e-13 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7697 | 0.7697 | 0.7697 | 0.0 | 88.25 Neigh | 0.012231 | 0.012231 | 0.012231 | 0.0 | 1.40 Comm | 0.022215 | 0.022215 | 0.022215 | 0.0 | 2.55 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.10 Other | | 0.06699 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 371238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371238 -395.32843 -395.32843 20.958852 -91.644602 85.299432 69.221725 -395.32843 0 371300 -395.3286 -395.3286 -2.0978209 -4.370927 -1.2849871 -0.63754857 -395.3286 0 371400 -395.32861 -395.32861 0.49905168 0.62504285 0.15003548 0.72207672 -395.32861 0 371500 -395.32861 -395.32861 0.51027503 0.52144911 0.97305023 0.036325758 -395.32861 0 371600 -395.32861 -395.32861 0.81138642 0.73895329 0.80164141 0.89356456 -395.32861 0 371700 -395.32861 -395.32861 0.20595425 -0.016864677 0.12939767 0.50532975 -395.32861 0 371800 -395.32861 -395.32861 0.16774486 0.14681943 0.054249958 0.30216519 -395.32861 0 371900 -395.32861 -395.32861 0.11417236 0.20876929 0.069519113 0.064228693 -395.32861 0 372000 -395.32861 -395.32861 -0.098736467 -0.10163408 -0.073523258 -0.12105206 -395.32861 0 372100 -395.32861 -395.32861 -0.19065221 -0.27927088 -0.2278011 -0.064884646 -395.32861 0 372200 -395.32861 -395.32861 -0.11408168 -0.16147104 -0.0325591 -0.1482149 -395.32861 0 372300 -395.32861 -395.32861 0.0052865298 -0.088127702 0.072739023 0.031248268 -395.32861 0 372400 -395.32861 -395.32861 -0.051884296 -0.09663138 -0.069786186 0.010764676 -395.32861 0 372500 -395.32861 -395.32861 0.015078442 0.0081991262 -0.045420609 0.082456809 -395.32861 0 372600 -395.32861 -395.32861 0.013265596 0.027782478 0.0036240512 0.0083902598 -395.32861 0 372700 -395.32861 -395.32861 -0.0016214507 0.0023105858 0.0032658374 -0.010440775 -395.32861 0 372800 -395.32861 -395.32861 -0.00018400292 0.00095720966 -0.00059719147 -0.00091202695 -395.32861 0 372900 -395.32861 -395.32861 -2.0996679e-06 7.4359197e-06 -7.2916435e-06 -6.44328e-06 -395.32861 0 373000 -395.32861 -395.32861 4.5527309e-07 3.6336058e-07 5.2312393e-07 4.7933474e-07 -395.32861 0 373091 -395.32861 -395.32861 1.6780858e-10 6.7922694e-10 6.6891256e-10 -8.4471376e-10 -395.32861 0 Loop time of 1.71274 on 1 procs for 1853 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 = -395.328426245 -395.328607061 -395.328607061 Force two-norm initial, final = 0.176712 4.69157e-12 Force max component initial, final = 0.109986 1.2145e-12 Final line search alpha, max atom move = 1 1.2145e-12 Iterations, force evaluations = 1853 3706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 84.01 Neigh | 0.010696 | 0.010696 | 0.010696 | 0.0 | 0.62 Comm | 0.044821 | 0.044821 | 0.044821 | 0.0 | 2.62 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.02 Modify | 0.0017381 | 0.0017381 | 0.0017381 | 0.0 | 0.10 Other | | 0.2163 | | | 12.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 373091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373091 -395.28254 -395.28254 204.06912 118.73661 151.48242 341.98835 -395.28254 0 373100 -395.28357 -395.28357 -16.985527 9.8663373 -8.0390918 -52.783827 -395.28357 0 373200 -395.28396 -395.28396 18.121935 15.598806 5.6945447 33.072454 -395.28396 0 373300 -395.28397 -395.28397 0.50033136 1.1047015 0.49684706 -0.10055452 -395.28397 0 373400 -395.28397 -395.28397 0.15803663 0.16681145 0.32668151 -0.019383052 -395.28397 0 373500 -395.28397 -395.28397 -0.054816092 -0.014112887 -0.01846987 -0.13186552 -395.28397 0 373600 -395.28397 -395.28397 -0.048075888 -0.080459758 -0.034022265 -0.029745641 -395.28397 0 373700 -395.28397 -395.28397 -0.006979587 -0.028655893 0.026515954 -0.018798822 -395.28397 0 373800 -395.28397 -395.28397 -0.0040250558 -0.0035005862 -0.0038651321 -0.0047094492 -395.28397 0 373900 -395.28397 -395.28397 -0.00097364527 -0.00063277032 -0.00095226532 -0.0013359002 -395.28397 0 374000 -395.28397 -395.28397 -0.00056232167 -0.00029192158 -0.00026145441 -0.001133589 -395.28397 0 374100 -395.28397 -395.28397 -1.4096791e-05 -6.9236514e-05 1.7476672e-05 9.469469e-06 -395.28397 0 374200 -395.28397 -395.28397 -4.7113104e-05 -5.2993255e-05 -4.2224674e-05 -4.6121382e-05 -395.28397 0 374300 -395.28397 -395.28397 -1.2507128e-09 3.3283559e-09 -1.7234808e-08 1.0154313e-08 -395.28397 0 374394 -395.28397 -395.28397 1.3994764e-10 -1.725251e-09 -3.759988e-10 2.5210927e-09 -395.28397 0 Loop time of 1.18879 on 1 procs for 1303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.282544723 -395.283972074 -395.283972074 Force two-norm initial, final = 0.483014 3.73493e-12 Force max component initial, final = 0.410443 3.02577e-12 Final line search alpha, max atom move = 1 3.02577e-12 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0247 | 1.0247 | 1.0247 | 0.0 | 86.19 Neigh | 0.028257 | 0.028257 | 0.028257 | 0.0 | 2.38 Comm | 0.033905 | 0.033905 | 0.033905 | 0.0 | 2.85 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.02 Modify | 0.0012729 | 0.0012729 | 0.0012729 | 0.0 | 0.11 Other | | 0.1005 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 374394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374394 -395.26108 -395.26108 70.473884 -3.0542991 58.837393 155.63856 -395.26108 0 374400 -395.26142 -395.26142 -71.66413 -86.237879 -58.438097 -70.316415 -395.26142 0 374500 -395.26151 -395.26151 -0.13115651 -0.1176866 -0.16312947 -0.11265346 -395.26151 0 374600 -395.26151 -395.26151 0.22707003 0.34886516 0.016600981 0.31574396 -395.26151 0 374700 -395.26151 -395.26151 0.10117523 0.19259133 0.15604573 -0.04511138 -395.26151 0 374800 -395.26151 -395.26151 -0.15408638 -0.13172803 -0.16285928 -0.16767184 -395.26151 0 374900 -395.26151 -395.26151 -0.022829359 0.0015945151 -0.053569613 -0.016512979 -395.26151 0 375000 -395.26151 -395.26151 0.027588338 0.009108692 0.055446584 0.018209739 -395.26151 0 375100 -395.26151 -395.26151 0.00020486472 -0.00010016231 0.00014980171 0.00056495475 -395.26151 0 375200 -395.26151 -395.26151 -1.4453525e-06 -1.7320003e-05 1.0586325e-05 2.3976213e-06 -395.26151 0 375300 -395.26151 -395.26151 -7.453049e-08 -3.4843766e-07 2.8788421e-08 9.6057771e-08 -395.26151 0 375400 -395.26151 -395.26151 -3.3047693e-09 -2.8371129e-09 -5.2409382e-09 -1.8362568e-09 -395.26151 0 375478 -395.26151 -395.26151 1.9830416e-09 5.2914447e-09 1.1006362e-09 -4.4295611e-10 -395.26151 0 Loop time of 0.979438 on 1 procs for 1084 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 = -395.261081546 -395.26151231 -395.26151231 Force two-norm initial, final = 0.209968 8.39515e-12 Force max component initial, final = 0.186841 6.3534e-12 Final line search alpha, max atom move = 1 6.3534e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8481 | 0.8481 | 0.8481 | 0.0 | 86.59 Neigh | 0.019582 | 0.019582 | 0.019582 | 0.0 | 2.00 Comm | 0.027393 | 0.027393 | 0.027393 | 0.0 | 2.80 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.02 Modify | 0.0010095 | 0.0010095 | 0.0010095 | 0.0 | 0.10 Other | | 0.08311 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 46 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 : 375478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375478 -395.22255 -395.22255 97.658352 32.858577 35.215213 224.90127 -395.22255 0 375500 -395.22324 -395.22324 11.994737 -19.231389 33.835596 21.380004 -395.22324 0 375600 -395.22331 -395.22331 1.0175779 0.85481027 1.2835588 0.91436473 -395.22331 0 375700 -395.22331 -395.22331 0.40152978 0.48007008 0.71167522 0.012844045 -395.22331 0 375800 -395.22331 -395.22331 0.5982008 1.2102378 0.10939943 0.47496518 -395.22331 0 375900 -395.22331 -395.22331 -0.53069258 -1.0468276 -0.19601679 -0.3492333 -395.22331 0 376000 -395.22331 -395.22331 0.17003227 0.025322451 0.27488516 0.20988921 -395.22331 0 376100 -395.22331 -395.22331 0.022050367 0.018128679 0.030194704 0.017827718 -395.22331 0 376200 -395.22331 -395.22331 0.0081423112 0.027141765 0.07797508 -0.080689911 -395.22331 0 376300 -395.22331 -395.22331 0.049756207 0.055976843 0.051387681 0.041904098 -395.22331 0 376400 -395.22331 -395.22331 -0.027688466 -0.025398225 -0.022247681 -0.035419493 -395.22331 0 376500 -395.22331 -395.22331 0.01240689 0.015540577 0.013147199 0.0085328928 -395.22331 0 376600 -395.22331 -395.22331 0.0020936465 0.0029279633 0.0042100944 -0.00085711823 -395.22331 0 376700 -395.22331 -395.22331 0.0029236812 0.0065453284 -0.00059136865 0.0028170838 -395.22331 0 376800 -395.22331 -395.22331 0.0021845483 -0.00049680101 0.0020845355 0.0049659105 -395.22331 0 376900 -395.22331 -395.22331 0.00085425865 -0.00081686455 0.0014637647 0.0019158758 -395.22331 0 377000 -395.22331 -395.22331 1.2327781e-05 1.9085894e-05 1.453912e-05 3.3583273e-06 -395.22331 0 377100 -395.22331 -395.22331 -1.2571521e-06 -9.0681145e-07 -1.7024153e-06 -1.1622297e-06 -395.22331 0 377200 -395.22331 -395.22331 -5.2671721e-08 -6.9963137e-08 -4.961123e-08 -3.8440796e-08 -395.22331 0 377288 -395.22331 -395.22331 3.1728423e-10 8.2061663e-10 2.5013111e-10 -1.1889505e-10 -395.22331 0 Loop time of 1.60772 on 1 procs for 1810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.222548605 -395.223309783 -395.223309783 Force two-norm initial, final = 0.288132 1.65656e-12 Force max component initial, final = 0.270015 9.85393e-13 Final line search alpha, max atom move = 1 9.85393e-13 Iterations, force evaluations = 1810 3620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4085 | 1.4085 | 1.4085 | 0.0 | 87.61 Neigh | 0.01851 | 0.01851 | 0.01851 | 0.0 | 1.15 Comm | 0.04406 | 0.04406 | 0.04406 | 0.0 | 2.74 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.02 Modify | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.10 Other | | 0.1347 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 44 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 : 377288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377288 -395.1746 -395.1746 144.19158 93.393134 10.030705 329.15091 -395.1746 0 377300 -395.17587 -395.17587 -33.623407 31.682603 8.8314105 -141.38423 -395.17587 0 377400 -395.17616 -395.17616 -15.110143 -27.023904 -15.902362 -2.4041636 -395.17616 0 377500 -395.17617 -395.17617 -2.2243271 -0.13225389 -4.6736238 -1.8671037 -395.17617 0 377600 -395.17617 -395.17617 -0.67771582 -0.50904493 -0.24825006 -1.2758525 -395.17617 0 377700 -395.17617 -395.17617 -0.035823156 -0.12471766 -0.015034047 0.032282233 -395.17617 0 377800 -395.17617 -395.17617 0.0015967702 0.0025918157 0.00070487038 0.0014936245 -395.17617 0 377900 -395.17617 -395.17617 0.0019682876 0.0082983933 -0.00039592174 -0.0019976087 -395.17617 0 378000 -395.17617 -395.17617 -0.00052970368 -0.0004773198 -0.00040938251 -0.00070240873 -395.17617 0 378100 -395.17617 -395.17617 -0.00045551034 -0.00040874378 -0.00041889455 -0.00053889269 -395.17617 0 378200 -395.17617 -395.17617 1.1925202e-06 1.3332543e-07 1.7327516e-06 1.7114835e-06 -395.17617 0 378260 -395.17617 -395.17617 3.620483e-07 1.4715029e-06 -1.5200417e-06 1.1346836e-06 -395.17617 0 Loop time of 0.908704 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 = -395.174604141 -395.176169039 -395.176169039 Force two-norm initial, final = 0.425795 2.92161e-09 Force max component initial, final = 0.395227 1.82579e-09 Final line search alpha, max atom move = 1 1.82579e-09 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76925 | 0.76925 | 0.76925 | 0.0 | 84.65 Neigh | 0.038201 | 0.038201 | 0.038201 | 0.0 | 4.20 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 2.83 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00086689 | 0.00086689 | 0.00086689 | 0.0 | 0.10 Other | | 0.07452 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 91 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 : 378260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378260 -395.12651 -395.12651 138.13473 107.30212 -20.568329 327.67041 -395.12651 0 378300 -395.12783 -395.12783 10.055616 -11.151617 10.813724 30.504742 -395.12783 0 378400 -395.12793 -395.12793 3.6405416 2.6202415 5.0406022 3.2607811 -395.12793 0 378500 -395.12794 -395.12794 0.84589266 0.53440207 0.078108008 1.9251679 -395.12794 0 378600 -395.12794 -395.12794 -0.013956851 -0.029199664 -0.050276549 0.03760566 -395.12794 0 378636 -395.12794 -395.12794 -0.0026827617 -0.0040275579 -0.0038528585 -0.00016786891 -395.12794 0 Loop time of 0.488625 on 1 procs for 376 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.126507781 -395.127935704 -395.127935704 Force two-norm initial, final = 0.427958 1.74639e-05 Force max component initial, final = 0.393533 4.83765e-06 Final line search alpha, max atom move = 1 4.83765e-06 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40005 | 0.40005 | 0.40005 | 0.0 | 81.87 Neigh | 0.042788 | 0.042788 | 0.042788 | 0.0 | 8.76 Comm | 0.012866 | 0.012866 | 0.012866 | 0.0 | 2.63 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.08 Other | | 0.03245 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 378636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378636 -395.0798 -395.0798 73.246042 47.908697 -52.204628 224.03406 -395.0798 0 378700 -395.08038 -395.08038 9.2294061 22.376998 -2.0259453 7.3371659 -395.08038 0 378800 -395.08039 -395.08039 -0.06629687 -0.095831242 -0.10707328 0.0040139093 -395.08039 0 378900 -395.08039 -395.08039 -0.35652711 -0.47795051 -0.20680408 -0.38482674 -395.08039 0 379000 -395.08039 -395.08039 -0.00025693213 -0.013700015 0.059530926 -0.046601707 -395.08039 0 379100 -395.08039 -395.08039 -0.022605146 0.0522974 -0.12845209 0.0083392551 -395.08039 0 379200 -395.08039 -395.08039 -0.00017501912 -0.00035602522 -0.0003408666 0.00017183444 -395.08039 0 379300 -395.08039 -395.08039 -4.9730618e-06 -5.1607363e-07 2.1561899e-06 -1.6559302e-05 -395.08039 0 379400 -395.08039 -395.08039 1.2174924e-07 7.7452899e-08 1.7106498e-07 1.1672983e-07 -395.08039 0 379500 -395.08039 -395.08039 7.6955504e-09 -1.0169874e-08 2.4942641e-08 8.313884e-09 -395.08039 0 379523 -395.08039 -395.08039 -3.6257348e-09 -5.9722205e-09 -3.5996152e-09 -1.3053688e-09 -395.08039 0 Loop time of 0.819284 on 1 procs for 887 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 = -395.079795786 -395.080388807 -395.080388807 Force two-norm initial, final = 0.289637 9.27344e-12 Force max component initial, final = 0.269118 7.17443e-12 Final line search alpha, max atom move = 1 7.17443e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7129 | 0.7129 | 0.7129 | 0.0 | 87.01 Neigh | 0.01532 | 0.01532 | 0.01532 | 0.0 | 1.87 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 2.71 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.10 Other | | 0.06788 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 36 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 : 379523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379523 -395.03561 -395.03561 33.554838 3.6649587 -71.645098 168.64465 -395.03561 0 379600 -395.03589 -395.03589 -14.31257 -9.8952985 -20.306698 -12.735713 -395.03589 0 379700 -395.03589 -395.03589 -0.40743016 -0.56488559 -0.15904257 -0.49836233 -395.03589 0 379800 -395.03589 -395.03589 -0.50867414 -0.60475613 -0.31820201 -0.60306427 -395.03589 0 379900 -395.03589 -395.03589 -0.22312258 -0.41688199 -0.19218987 -0.060295881 -395.03589 0 380000 -395.03589 -395.03589 -0.18509097 -0.13379359 -0.13823624 -0.28324308 -395.03589 0 380100 -395.03589 -395.03589 -0.19073087 -0.12353948 -0.26261251 -0.18604064 -395.03589 0 380200 -395.03589 -395.03589 -0.096507368 -0.14910391 -0.10405879 -0.036359405 -395.03589 0 380300 -395.03589 -395.03589 -0.12366903 -0.043324373 -0.15610389 -0.17157882 -395.03589 0 380400 -395.03589 -395.03589 -0.11213463 -0.14818322 -0.10830525 -0.079915424 -395.03589 0 380500 -395.03589 -395.03589 -0.0049867365 0.01658088 -0.0091663218 -0.022374767 -395.03589 0 380600 -395.03589 -395.03589 -0.0049198241 0.030462757 -0.0077193579 -0.037502871 -395.03589 0 380700 -395.03589 -395.03589 -0.00120048 -0.0014074322 -0.001305359 -0.00088864867 -395.03589 0 380800 -395.03589 -395.03589 -0.00026327846 -0.00022755638 -0.0003337863 -0.00022849271 -395.03589 0 380900 -395.03589 -395.03589 -1.6076925e-05 -1.5423958e-05 -1.5674624e-05 -1.7132194e-05 -395.03589 0 381000 -395.03589 -395.03589 -1.1018929e-08 7.8202375e-08 -4.5561003e-10 -1.1080355e-07 -395.03589 0 381100 -395.03589 -395.03589 1.7353582e-08 4.3786481e-08 9.6733756e-09 -1.3991111e-09 -395.03589 0 381139 -395.03589 -395.03589 -1.014676e-08 -1.0036665e-08 -1.5257534e-08 -5.14608e-09 -395.03589 0 Loop time of 1.47566 on 1 procs for 1616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.035612336 -395.035893666 -395.035893666 Force two-norm initial, final = 0.223859 2.37901e-11 Force max component initial, final = 0.202603 1.83337e-11 Final line search alpha, max atom move = 1 1.83337e-11 Iterations, force evaluations = 1616 3232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2964 | 1.2964 | 1.2964 | 0.0 | 87.85 Neigh | 0.016867 | 0.016867 | 0.016867 | 0.0 | 1.14 Comm | 0.039377 | 0.039377 | 0.039377 | 0.0 | 2.67 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.10 Other | | 0.1212 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 381139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381139 -394.99836 -394.99836 22.250626 -14.185736 -64.714746 145.65236 -394.99836 0 381200 -394.99852 -394.99852 -0.90523029 -0.85222524 1.8963836 -3.7598492 -394.99852 0 381300 -394.99852 -394.99852 1.5329532 -0.068083982 3.6301136 1.03683 -394.99852 0 381400 -394.99852 -394.99852 1.1081613 -0.28384165 0.72574147 2.882584 -394.99852 0 381500 -394.99852 -394.99852 3.1487077 1.4886662 3.0798717 4.8775853 -394.99852 0 381600 -394.99852 -394.99852 0.019512498 -0.0040258143 0.03688327 0.025680038 -394.99852 0 381700 -394.99852 -394.99852 -0.0012168279 0.001620754 -0.0015692803 -0.0037019575 -394.99852 0 381800 -394.99852 -394.99852 2.0911473e-05 0.00024506666 5.5441257e-05 -0.0002377735 -394.99852 0 381900 -394.99852 -394.99852 8.4456515e-07 -3.0529809e-06 6.8422706e-06 -1.2555942e-06 -394.99852 0 382000 -394.99852 -394.99852 4.3666353e-09 4.1957613e-10 1.3364351e-08 -6.8402115e-10 -394.99852 0 382079 -394.99852 -394.99852 6.991439e-09 8.0822947e-09 5.3413995e-09 7.5506228e-09 -394.99852 0 Loop time of 1.12588 on 1 procs for 940 steps with 116 atoms 77.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.998356592 -394.998524345 -394.998524345 Force two-norm initial, final = 0.194035 1.72524e-11 Force max component initial, final = 0.174991 9.71084e-12 Final line search alpha, max atom move = 1 9.71084e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96043 | 0.96043 | 0.96043 | 0.0 | 85.30 Neigh | 0.013791 | 0.013791 | 0.013791 | 0.0 | 1.22 Comm | 0.023842 | 0.023842 | 0.023842 | 0.0 | 2.12 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.08 Other | | 0.1267 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 382079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382079 -394.97234 -394.97234 40.673014 -1.5554711 -21.586952 145.16146 -394.97234 0 382100 -394.97245 -394.97245 5.9844294 7.7297916 21.29998 -11.076483 -394.97245 0 382200 -394.97248 -394.97248 -0.10603485 0.2279404 -0.53534881 -0.01069615 -394.97248 0 382300 -394.97248 -394.97248 0.026936807 0.00018172295 -0.039176856 0.11980555 -394.97248 0 382400 -394.97248 -394.97248 0.024464057 0.018834804 0.065542998 -0.010985632 -394.97248 0 382500 -394.97248 -394.97248 0.0033446288 0.0031256502 0.0018099103 0.0050983258 -394.97248 0 382600 -394.97248 -394.97248 0.0017973073 0.0014194523 0.0089278485 -0.004955379 -394.97248 0 382700 -394.97248 -394.97248 0.0032299554 -0.0012620985 0.0090298725 0.0019220921 -394.97248 0 382800 -394.97248 -394.97248 0.0050972584 0.0055279948 0.0036697817 0.0060939985 -394.97248 0 382900 -394.97248 -394.97248 8.978858e-05 0.00038330624 -7.0740336e-05 -4.3200158e-05 -394.97248 0 383000 -394.97248 -394.97248 7.6919192e-05 -3.4132293e-06 0.00013733811 9.6832696e-05 -394.97248 0 383100 -394.97248 -394.97248 1.0732705e-06 1.3170632e-06 8.8721282e-07 1.0155355e-06 -394.97248 0 383200 -394.97248 -394.97248 -1.593304e-08 -1.0641929e-08 -7.9271197e-09 -2.9230071e-08 -394.97248 0 383219 -394.97248 -394.97248 1.0954078e-09 -3.7898048e-10 -2.6212809e-10 3.927332e-09 -394.97248 0 Loop time of 0.97847 on 1 procs for 1140 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.972341733 -394.972480248 -394.972480248 Force two-norm initial, final = 0.177501 1.91724e-11 Force max component initial, final = 0.17441 5.09463e-12 Final line search alpha, max atom move = 1 5.09463e-12 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85894 | 0.85894 | 0.85894 | 0.0 | 87.78 Neigh | 0.015532 | 0.015532 | 0.015532 | 0.0 | 1.59 Comm | 0.026114 | 0.026114 | 0.026114 | 0.0 | 2.67 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.10 Other | | 0.07675 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 383219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383219 -394.96052 -394.96052 68.044928 22.786108 35.806508 145.54217 -394.96052 0 383300 -394.96064 -394.96064 -0.3573203 2.4854035 -0.90945579 -2.6479086 -394.96064 0 383400 -394.96064 -394.96064 0.1589693 0.024578272 0.22684535 0.22548428 -394.96064 0 383500 -394.96064 -394.96064 0.45105852 1.0022084 0.28508284 0.065884342 -394.96064 0 383600 -394.96064 -394.96064 0.41246345 0.40406817 0.19569401 0.63762816 -394.96064 0 383700 -394.96064 -394.96064 -0.013562871 -0.016828084 0.0041600501 -0.02802058 -394.96064 0 383800 -394.96064 -394.96064 -0.0027854575 -0.005352423 -0.0010105099 -0.0019934396 -394.96064 0 383900 -394.96064 -394.96064 -0.0014527865 0.00045834462 -0.0024850632 -0.0023316409 -394.96064 0 384000 -394.96064 -394.96064 5.3813801e-07 2.2072569e-07 9.4632126e-07 4.4736707e-07 -394.96064 0 384100 -394.96064 -394.96064 -1.3075101e-08 9.1846728e-09 -9.4029637e-09 -3.9007011e-08 -394.96064 0 384200 -394.96064 -394.96064 -5.1286192e-09 -5.4585185e-09 -2.5344994e-09 -7.3928399e-09 -394.96064 0 384300 -394.96064 -394.96064 -3.9647653e-09 -5.9865951e-09 -5.56497e-09 -3.4273095e-10 -394.96064 0 384338 -394.96064 -394.96064 -1.2004255e-08 -1.3460688e-08 -9.5301011e-09 -1.3021976e-08 -394.96064 0 Loop time of 0.957492 on 1 procs for 1119 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.960517261 -394.960640414 -394.960640414 Force two-norm initial, final = 0.182968 2.53177e-11 Force max component initial, final = 0.17488 1.6176e-11 Final line search alpha, max atom move = 1 1.6176e-11 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84779 | 0.84779 | 0.84779 | 0.0 | 88.54 Neigh | 0.0065827 | 0.0065827 | 0.0065827 | 0.0 | 0.69 Comm | 0.024992 | 0.024992 | 0.024992 | 0.0 | 2.61 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.10 Other | | 0.07699 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384338 -394.96308 -394.96308 79.376907 29.274676 84.934343 123.9217 -394.96308 0 384400 -394.96316 -394.96316 1.3756876 1.2489437 1.5872538 1.2908653 -394.96316 0 384500 -394.96316 -394.96316 -0.32622479 -0.6371462 -0.52833069 0.18680252 -394.96316 0 384600 -394.96316 -394.96316 0.00061993167 0.12514867 0.030513668 -0.15380255 -394.96316 0 384700 -394.96316 -394.96316 -0.030558014 -0.071067809 0.24085104 -0.26145727 -394.96316 0 384800 -394.96316 -394.96316 0.010767385 -0.01991885 0.0062607703 0.045960234 -394.96316 0 384900 -394.96316 -394.96316 -0.0034617858 -0.00450485 -0.0040504441 -0.0018300634 -394.96316 0 385000 -394.96316 -394.96316 2.5391358e-05 4.944939e-05 1.9036355e-05 7.6883305e-06 -394.96316 0 385100 -394.96316 -394.96316 -7.7205311e-08 -1.0466792e-06 1.0627369e-06 -2.4767361e-07 -394.96316 0 385200 -394.96316 -394.96316 -5.9379603e-10 -9.6546514e-10 -2.3457628e-10 -5.8134667e-10 -394.96316 0 385300 -394.96316 -394.96316 9.1547392e-10 4.3076051e-10 8.2731383e-10 1.4883474e-09 -394.96316 0 385329 -394.96316 -394.96316 1.3524423e-09 7.7040817e-10 1.1806261e-09 2.1062927e-09 -394.96316 0 Loop time of 0.852278 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 = -394.963081281 -394.963164717 -394.963164717 Force two-norm initial, final = 0.184531 3.18261e-12 Force max component initial, final = 0.148917 2.53116e-12 Final line search alpha, max atom move = 1 2.53116e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74993 | 0.74993 | 0.74993 | 0.0 | 87.99 Neigh | 0.011587 | 0.011587 | 0.011587 | 0.0 | 1.36 Comm | 0.022546 | 0.022546 | 0.022546 | 0.0 | 2.65 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.10 Other | | 0.06723 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 385329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385329 -394.97763 -394.97763 56.776362 1.1930209 102.53091 66.605156 -394.97763 0 385400 -394.97769 -394.97769 -1.5119452 -2.1953452 -2.6565641 0.31607381 -394.97769 0 385500 -394.97769 -394.97769 0.47445797 0.48553993 0.46898047 0.46885352 -394.97769 0 385600 -394.97769 -394.97769 -0.23078226 -0.20014019 -0.64420199 0.15199539 -394.97769 0 385700 -394.97769 -394.97769 0.00038844009 0.02048314 0.00049681303 -0.019814633 -394.97769 0 385800 -394.97769 -394.97769 -0.013003992 0.016482023 -0.073594866 0.018100868 -394.97769 0 385831 -394.97769 -394.97769 0.00051053061 0.016120679 0.012158258 -0.026747345 -394.97769 0 Loop time of 0.427511 on 1 procs for 502 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 = -394.977633044 -394.977687531 -394.977687531 Force two-norm initial, final = 0.148429 4.05186e-05 Force max component initial, final = 0.123226 3.21471e-05 Final line search alpha, max atom move = 1 3.21471e-05 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37442 | 0.37442 | 0.37442 | 0.0 | 87.58 Neigh | 0.0076306 | 0.0076306 | 0.0076306 | 0.0 | 1.78 Comm | 0.01154 | 0.01154 | 0.01154 | 0.0 | 2.70 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.03 Modify | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.11 Other | | 0.03335 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 385831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385831 -395.00053 -395.00053 6.9402316 -49.1386 87.726677 -17.767382 -395.00053 0 385900 -395.0007 -395.0007 -1.4204805 0.73584544 -3.6452432 -1.3520436 -395.0007 0 386000 -395.0007 -395.0007 -1.5988194 0.39225046 -1.6165019 -3.5722069 -395.0007 0 386100 -395.0007 -395.0007 0.019723299 0.29661188 -0.26806094 0.030618949 -395.0007 0 386200 -395.0007 -395.0007 0.010089909 0.085584557 0.0087913224 -0.064106151 -395.0007 0 386300 -395.0007 -395.0007 0.0016106329 -0.0001616873 0.0027803562 0.0022132299 -395.0007 0 386400 -395.0007 -395.0007 0.00023128607 0.00046008227 4.2241317e-05 0.00019153462 -395.0007 0 386500 -395.0007 -395.0007 0.00024816607 0.00031399519 8.705126e-05 0.00034345177 -395.0007 0 386600 -395.0007 -395.0007 -2.2828533e-08 -9.4888452e-08 1.2879907e-07 -1.0239622e-07 -395.0007 0 386675 -395.0007 -395.0007 -1.0749306e-08 -9.7252206e-09 -1.8969896e-08 -3.5528002e-09 -395.0007 0 Loop time of 0.769441 on 1 procs for 844 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 = -395.000531363 -395.00069981 -395.00069981 Force two-norm initial, final = 0.128779 2.68102e-11 Force max component initial, final = 0.105441 2.27967e-11 Final line search alpha, max atom move = 1 2.27967e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67768 | 0.67768 | 0.67768 | 0.0 | 88.07 Neigh | 0.0059295 | 0.0059295 | 0.0059295 | 0.0 | 0.77 Comm | 0.02067 | 0.02067 | 0.02067 | 0.0 | 2.69 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.06424 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 386675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386675 -395.02849 -395.02849 -57.324094 -101.28737 54.496589 -125.1815 -395.02849 0 386700 -395.02907 -395.02907 11.635523 16.329665 13.870181 4.7067214 -395.02907 0 386800 -395.02913 -395.02913 1.4526452 0.71337007 1.9405552 1.7040103 -395.02913 0 386900 -395.02914 -395.02914 -0.12711678 0.016835755 -0.011447374 -0.38673871 -395.02914 0 387000 -395.02914 -395.02914 -0.031286885 -0.033332031 -0.030345258 -0.030183366 -395.02914 0 387100 -395.02914 -395.02914 0.0017133598 0.0037890207 0.0048021792 -0.0034511205 -395.02914 0 387178 -395.02914 -395.02914 0.0028325601 0.0044122616 -0.0013882232 0.005473642 -395.02914 0 Loop time of 0.494591 on 1 procs for 503 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 = -395.028492556 -395.029136277 -395.029136277 Force two-norm initial, final = 0.214845 9.6984e-06 Force max component initial, final = 0.150455 6.57896e-06 Final line search alpha, max atom move = 1 6.57896e-06 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41851 | 0.41851 | 0.41851 | 0.0 | 84.62 Neigh | 0.021683 | 0.021683 | 0.021683 | 0.0 | 4.38 Comm | 0.01372 | 0.01372 | 0.01372 | 0.0 | 2.77 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.09 Other | | 0.0401 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 49 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 : 387178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387178 -395.0605 -395.0605 -128.02706 -142.00732 13.606341 -255.68021 -395.0605 0 387200 -395.06194 -395.06194 11.165805 26.402936 -5.4903778 12.584857 -395.06194 0 387300 -395.06218 -395.06218 4.1046387 7.9657609 -0.58173448 4.9298896 -395.06218 0 387400 -395.0622 -395.0622 0.14627191 0.11123754 0.11032653 0.21725167 -395.0622 0 387500 -395.0622 -395.0622 0.22672834 0.21919251 0.42071652 0.040275977 -395.0622 0 387600 -395.0622 -395.0622 -0.01212083 -0.0084367058 -0.058548992 0.030623208 -395.0622 0 387700 -395.0622 -395.0622 -0.0039618423 -0.0052583494 -0.0075569066 0.00092972898 -395.0622 0 387800 -395.0622 -395.0622 -0.001205873 -0.0022475419 0.0012484766 -0.0026185537 -395.0622 0 387900 -395.0622 -395.0622 -0.0011789188 -0.0011407188 -0.00098642876 -0.0014096089 -395.0622 0 387918 -395.0622 -395.0622 -0.00023132639 -0.00034798354 1.2641965e-05 -0.0003586376 -395.0622 0 Loop time of 0.726076 on 1 procs for 740 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.060498134 -395.062200363 -395.062200363 Force two-norm initial, final = 0.36637 1.23743e-06 Force max component initial, final = 0.307254 4.31005e-07 Final line search alpha, max atom move = 1 4.31005e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61981 | 0.61981 | 0.61981 | 0.0 | 85.36 Neigh | 0.025399 | 0.025399 | 0.025399 | 0.0 | 3.50 Comm | 0.020178 | 0.020178 | 0.020178 | 0.0 | 2.78 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.05988 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 387918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387918 -395.09506 -395.09506 -116.65832 -82.899373 -26.252162 -240.82341 -395.09506 0 388000 -395.09624 -395.09624 6.3232955 8.4503503 4.6756335 5.8439028 -395.09624 0 388100 -395.09625 -395.09625 -0.47399827 -1.1973727 -0.62311319 0.3984911 -395.09625 0 388200 -395.09625 -395.09625 -0.44490342 -0.97844833 -0.24677264 -0.10948929 -395.09625 0 388300 -395.09626 -395.09626 -0.2486265 -0.20248274 -0.3105478 -0.23284896 -395.09626 0 388400 -395.09626 -395.09626 -0.021060175 -0.017048249 -0.037743933 -0.0083883444 -395.09626 0 388500 -395.09626 -395.09626 -0.01267267 0.0087074668 -0.024059818 -0.022665659 -395.09626 0 388600 -395.09626 -395.09626 -0.0058901878 0.0014984907 -0.0092786686 -0.0098903854 -395.09626 0 388700 -395.09626 -395.09626 -1.3785305e-05 -2.1516373e-05 -2.9741917e-06 -1.6865351e-05 -395.09626 0 388800 -395.09626 -395.09626 -2.9269986e-07 -3.1436606e-07 -2.5428121e-07 -3.0945231e-07 -395.09626 0 388900 -395.09626 -395.09626 -1.474323e-09 3.188769e-09 -5.6486681e-09 -1.9630698e-09 -395.09626 0 388932 -395.09626 -395.09626 1.0635215e-10 -8.710264e-09 -3.099542e-09 1.2128862e-08 -395.09626 0 Loop time of 0.910972 on 1 procs for 1014 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 = -395.095055821 -395.096255481 -395.096255481 Force two-norm initial, final = 0.320664 1.84634e-11 Force max component initial, final = 0.289316 1.45719e-11 Final line search alpha, max atom move = 1 1.45719e-11 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78915 | 0.78915 | 0.78915 | 0.0 | 86.63 Neigh | 0.02479 | 0.02479 | 0.02479 | 0.0 | 2.72 Comm | 0.024594 | 0.024594 | 0.024594 | 0.0 | 2.70 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.09 Other | | 0.07142 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 388932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388932 -395.12256 -395.12256 -79.774918 -8.6644679 -61.070742 -169.58954 -395.12256 0 389000 -395.12308 -395.12308 -1.3312593 -1.057365 -1.2165655 -1.7198473 -395.12308 0 389100 -395.12309 -395.12309 0.35756679 0.46927558 0.2529278 0.35049698 -395.12309 0 389200 -395.12309 -395.12309 -0.47401326 -0.39542908 -0.71341154 -0.31319917 -395.12309 0 389300 -395.12309 -395.12309 0.0049397349 0.0047331324 -0.010871084 0.020957156 -395.12309 0 389323 -395.12309 -395.12309 -0.0074316004 -0.0089431102 0.0014801146 -0.014831806 -395.12309 0 Loop time of 0.37346 on 1 procs for 391 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 = -395.122555925 -395.123091598 -395.123091598 Force two-norm initial, final = 0.225223 2.4281e-05 Force max component initial, final = 0.203691 1.7815e-05 Final line search alpha, max atom move = 1 1.7815e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30781 | 0.30781 | 0.30781 | 0.0 | 82.42 Neigh | 0.026063 | 0.026063 | 0.026063 | 0.0 | 6.98 Comm | 0.010818 | 0.010818 | 0.010818 | 0.0 | 2.90 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.02 Modify | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.10 Other | | 0.02834 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 389323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389323 -395.13814 -395.13814 -43.59662 74.187776 -82.000121 -122.97752 -395.13814 0 389400 -395.13841 -395.13841 -0.29694307 -5.5197193 3.2324148 1.3964754 -395.13841 0 389500 -395.13842 -395.13842 -0.031614791 0.016297624 0.014245748 -0.12538775 -395.13842 0 389600 -395.13842 -395.13842 0.047550734 0.037410696 0.087641109 0.017600396 -395.13842 0 389700 -395.13842 -395.13842 -9.4256126e-05 0.015108446 0.026121448 -0.041512662 -395.13842 0 389800 -395.13842 -395.13842 -3.0767237e-05 -3.389628e-05 0.00014967508 -0.00020808051 -395.13842 0 389900 -395.13842 -395.13842 -5.6307033e-06 -2.0596212e-06 -6.0874344e-06 -8.7450541e-06 -395.13842 0 389924 -395.13842 -395.13842 -4.0640977e-08 7.2505901e-08 -7.3635844e-07 5.419296e-07 -395.13842 0 Loop time of 0.557531 on 1 procs for 601 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 = -395.138137013 -395.138423368 -395.138423368 Force two-norm initial, final = 0.202987 1.77138e-09 Force max component initial, final = 0.147684 8.84316e-10 Final line search alpha, max atom move = 1 8.84316e-10 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47796 | 0.47796 | 0.47796 | 0.0 | 85.73 Neigh | 0.019425 | 0.019425 | 0.019425 | 0.0 | 3.48 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 2.76 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.09 Other | | 0.04408 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 46 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 : 389924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389924 -395.14126 -395.14126 37.428312 228.3868 -76.941325 -39.16054 -395.14126 0 390000 -395.14135 -395.14135 1.0633362 3.0329223 -0.95206172 1.1091481 -395.14135 0 390100 -395.14135 -395.14135 0.0097586766 -0.14043115 0.067726328 0.10198086 -395.14135 0 390200 -395.14135 -395.14135 0.2219155 0.40442928 0.019645707 0.2416715 -395.14135 0 390300 -395.14135 -395.14135 -0.17198168 -0.034995389 -0.103065 -0.37788464 -395.14135 0 390400 -395.14135 -395.14135 0.068838665 0.032848976 0.029469991 0.14419703 -395.14135 0 390500 -395.14135 -395.14135 0.017199652 0.01961792 0.019639815 0.012341221 -395.14135 0 390600 -395.14135 -395.14135 0.00078978509 0.00075862695 0.00078365045 0.00082707788 -395.14135 0 390700 -395.14135 -395.14135 5.4940156e-07 4.9128841e-07 5.2933533e-07 6.2758095e-07 -395.14135 0 390800 -395.14135 -395.14135 9.2061775e-09 8.2400654e-09 1.0614231e-08 8.7642364e-09 -395.14135 0 390900 -395.14135 -395.14135 1.7296155e-09 -1.6871496e-09 2.4773993e-09 4.3985967e-09 -395.14135 0 391000 -395.14135 -395.14135 1.0793375e-09 1.545057e-09 3.2183318e-10 1.3711223e-09 -395.14135 0 391008 -395.14135 -395.14135 1.0009222e-09 2.8165087e-10 3.3467894e-09 -6.2567375e-10 -395.14135 0 Loop time of 0.933557 on 1 procs for 1084 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.141261621 -395.141351247 -395.141351247 Force two-norm initial, final = 0.293504 4.19148e-12 Force max component initial, final = 0.274242 4.01967e-12 Final line search alpha, max atom move = 1 4.01967e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82824 | 0.82824 | 0.82824 | 0.0 | 88.72 Neigh | 0.0065603 | 0.0065603 | 0.0065603 | 0.0 | 0.70 Comm | 0.024577 | 0.024577 | 0.024577 | 0.0 | 2.63 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00095367 | 0.00095367 | 0.00095367 | 0.0 | 0.10 Other | | 0.07301 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 391008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391008 -395.13308 -395.13308 85.000205 280.39655 -72.182566 46.786631 -395.13308 0 391100 -395.13323 -395.13323 -0.076603967 -0.054098909 0.029892448 -0.20560544 -395.13323 0 391200 -395.13323 -395.13323 0.99931312 0.69397194 0.97269693 1.3312705 -395.13323 0 391300 -395.13323 -395.13323 -0.24126521 -0.19326219 -0.21830032 -0.31223312 -395.13323 0 391400 -395.13323 -395.13323 -0.069863154 -0.026166844 -0.083084639 -0.10033798 -395.13323 0 391500 -395.13323 -395.13323 -0.040520984 -0.082600293 -0.01568633 -0.02327633 -395.13323 0 391600 -395.13323 -395.13323 -0.0068135951 -0.012741302 -0.017897715 0.010198232 -395.13323 0 391635 -395.13323 -395.13323 0.01259328 0.016913802 0.013986705 0.0068793318 -395.13323 0 Loop time of 0.553243 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 = -395.133082795 -395.133234902 -395.133234902 Force two-norm initial, final = 0.353112 3.16672e-05 Force max component initial, final = 0.336705 2.03058e-05 Final line search alpha, max atom move = 1 2.03058e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48693 | 0.48693 | 0.48693 | 0.0 | 88.01 Neigh | 0.0075135 | 0.0075135 | 0.0075135 | 0.0 | 1.36 Comm | 0.014638 | 0.014638 | 0.014638 | 0.0 | 2.65 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.02 Modify | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.10 Other | | 0.04351 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 391635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391635 -395.11693 -395.11693 90.601043 230.54528 -72.773128 114.03098 -395.11693 0 391700 -395.11734 -395.11734 1.0522948 2.0751191 0.55708102 0.52468415 -395.11734 0 391800 -395.11735 -395.11735 -0.14147241 -0.14314561 0.2647294 -0.54600101 -395.11735 0 391900 -395.11735 -395.11735 0.066105882 0.15865336 0.058286051 -0.018621765 -395.11735 0 392000 -395.11735 -395.11735 0.0024323193 -0.0073107974 0.016160167 -0.0015524115 -395.11735 0 392100 -395.11735 -395.11735 -1.5649542e-05 2.2993171e-05 -4.9965478e-06 -6.494525e-05 -395.11735 0 392143 -395.11735 -395.11735 -7.2882031e-05 1.2365297e-05 -0.00018830498 -4.2706415e-05 -395.11735 0 Loop time of 0.461898 on 1 procs for 508 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 = -395.116932989 -395.117351069 -395.117351069 Force two-norm initial, final = 0.325302 2.66083e-07 Force max component initial, final = 0.276881 2.26237e-07 Final line search alpha, max atom move = 1 2.26237e-07 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39248 | 0.39248 | 0.39248 | 0.0 | 84.97 Neigh | 0.020712 | 0.020712 | 0.020712 | 0.0 | 4.48 Comm | 0.012843 | 0.012843 | 0.012843 | 0.0 | 2.78 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.10 Other | | 0.03533 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 392143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392143 -395.09513 -395.09513 78.906049 149.43987 -69.075969 156.35425 -395.09513 0 392200 -395.09579 -395.09579 -7.9696907 -9.4345274 -6.7270214 -7.7475234 -395.09579 0 392300 -395.09581 -395.09581 3.1268315 3.5680166 2.843968 2.9685098 -395.09581 0 392400 -395.09581 -395.09581 0.098853534 0.1079861 0.10412601 0.084448492 -395.09581 0 392500 -395.09581 -395.09581 -0.18479156 -0.04188129 -0.44627699 -0.066216412 -395.09581 0 392600 -395.09581 -395.09581 -0.0061459471 -0.006182947 -0.023734618 0.011479724 -395.09581 0 392700 -395.09581 -395.09581 -0.037351107 -0.045227866 -0.053304464 -0.013520991 -395.09581 0 392742 -395.09581 -395.09581 -0.0016080962 -0.0016424896 -0.00090533014 -0.0022764688 -395.09581 0 Loop time of 0.558405 on 1 procs for 599 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 = -395.095134822 -395.095810129 -395.095810129 Force two-norm initial, final = 0.282261 1.02296e-05 Force max component initial, final = 0.187812 2.73446e-06 Final line search alpha, max atom move = 1 2.73446e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47988 | 0.47988 | 0.47988 | 0.0 | 85.94 Neigh | 0.018412 | 0.018412 | 0.018412 | 0.0 | 3.30 Comm | 0.015134 | 0.015134 | 0.015134 | 0.0 | 2.71 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.02 Modify | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.10 Other | | 0.0443 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 392742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392742 -395.06654 -395.06654 39.302804 19.320504 -59.912335 158.50024 -395.06654 0 392800 -395.06724 -395.06724 -2.1599077 -8.2972813 1.7301852 0.087372974 -395.06724 0 392900 -395.06726 -395.06726 -0.26903975 -0.26499402 -0.061868061 -0.48025718 -395.06726 0 393000 -395.06726 -395.06726 -0.39479396 -0.52906159 -0.76897673 0.11365645 -395.06726 0 393100 -395.06726 -395.06726 0.33903761 -0.77025642 0.23942715 1.5479421 -395.06726 0 393200 -395.06726 -395.06726 0.032390981 0.045733143 0.01551613 0.03592367 -395.06726 0 393300 -395.06726 -395.06726 -0.020197302 0.0047954145 -0.050577402 -0.014809918 -395.06726 0 393400 -395.06726 -395.06726 -0.02014403 -0.016067221 -0.01747984 -0.02688503 -395.06726 0 393500 -395.06726 -395.06726 0.00066024568 0.00028100622 0.0011646486 0.00053508221 -395.06726 0 393600 -395.06726 -395.06726 4.7755312e-07 -8.4042191e-06 9.0082121e-06 8.2866637e-07 -395.06726 0 393700 -395.06726 -395.06726 -1.0140379e-08 -1.7729285e-08 1.2104621e-09 -1.3902315e-08 -395.06726 0 393701 -395.06726 -395.06726 1.9948492e-08 -2.4479122e-08 2.0875509e-08 6.3449088e-08 -395.06726 0 Loop time of 0.915189 on 1 procs for 959 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 = -395.066543464 -395.067258874 -395.067258874 Force two-norm initial, final = 0.220069 8.5785e-11 Force max component initial, final = 0.19042 7.622e-11 Final line search alpha, max atom move = 1 7.622e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79507 | 0.79507 | 0.79507 | 0.0 | 86.88 Neigh | 0.019059 | 0.019059 | 0.019059 | 0.0 | 2.08 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 2.70 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.10 Other | | 0.07526 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 393701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393701 -395.02833 -395.02833 -25.792047 -167.56513 -50.613699 140.80269 -395.02833 0 393800 -395.02902 -395.02902 0.42497052 0.70982149 0.060908227 0.50418184 -395.02902 0 393900 -395.02902 -395.02902 -0.1147785 -0.10502095 -0.1121803 -0.12713425 -395.02902 0 394000 -395.02902 -395.02902 -0.10581535 -0.067689648 -0.3096655 0.059909094 -395.02902 0 394100 -395.02902 -395.02902 -0.0074784397 -0.0009867494 0.004021767 -0.025470337 -395.02902 0 394191 -395.02902 -395.02902 0.0046631229 0.012873524 -0.0064985916 0.0076144364 -395.02902 0 Loop time of 0.546731 on 1 procs for 490 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.02832589 -395.02901891 -395.02901891 Force two-norm initial, final = 0.28173 2.02934e-05 Force max component initial, final = 0.201331 1.54717e-05 Final line search alpha, max atom move = 1 1.54717e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46723 | 0.46723 | 0.46723 | 0.0 | 85.46 Neigh | 0.029825 | 0.029825 | 0.029825 | 0.0 | 5.46 Comm | 0.013009 | 0.013009 | 0.013009 | 0.0 | 2.38 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.08 Other | | 0.03613 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 394191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394191 -394.98012 -394.98012 -24.328536 -242.04455 -28.363164 197.42211 -394.98012 0 394200 -394.98111 -394.98111 19.426188 21.265364 34.179382 2.8338183 -394.98111 0 394300 -394.98137 -394.98137 -0.93562517 -1.5584333 -1.5834843 0.33504205 -394.98137 0 394400 -394.98137 -394.98137 0.16775782 -0.23478426 0.80207794 -0.064020229 -394.98137 0 394500 -394.98137 -394.98137 0.30517321 0.11839575 0.34475486 0.45236903 -394.98137 0 394600 -394.98137 -394.98137 0.0071392417 -0.010822934 0.02098339 0.011257269 -394.98137 0 394700 -394.98137 -394.98137 0.00014730776 0.00014502057 0.00018344966 0.00011345304 -394.98137 0 394800 -394.98137 -394.98137 7.826829e-05 0.0001437867 2.6397432e-05 6.462074e-05 -394.98137 0 394900 -394.98137 -394.98137 3.8023213e-07 -1.9874957e-06 -1.0099254e-07 3.2291846e-06 -394.98137 0 394981 -394.98137 -394.98137 5.6995836e-08 8.0945498e-08 1.0747763e-08 7.9294247e-08 -394.98137 0 Loop time of 0.916876 on 1 procs for 790 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.980118473 -394.981372044 -394.981372044 Force two-norm initial, final = 0.390824 1.39375e-10 Force max component initial, final = 0.290819 9.72964e-11 Final line search alpha, max atom move = 1 9.72964e-11 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79719 | 0.79719 | 0.79719 | 0.0 | 86.95 Neigh | 0.021117 | 0.021117 | 0.021117 | 0.0 | 2.30 Comm | 0.021439 | 0.021439 | 0.021439 | 0.0 | 2.34 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.08 Other | | 0.07621 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 394981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394981 -394.92856 -394.92856 75.044876 -115.29933 -0.13147639 340.56544 -394.92856 0 395000 -394.93117 -394.93117 -51.244747 32.283495 -46.691124 -139.32661 -394.93117 0 395100 -394.93143 -394.93143 -0.09891 0.36937974 -2.8297015 2.1635918 -394.93143 0 395200 -394.93143 -394.93143 -0.61630332 -1.9166482 0.9696207 -0.90188245 -394.93143 0 395300 -394.93143 -394.93143 -0.01381819 0.57449851 -0.072959385 -0.5429937 -394.93143 0 395400 -394.93143 -394.93143 -0.01947093 -0.0071982468 -0.026195065 -0.025019479 -394.93143 0 395500 -394.93143 -394.93143 0.00059076877 -0.00016767564 0.0041861319 -0.0022461499 -394.93143 0 395600 -394.93143 -394.93143 0.00057593966 0.00039451064 0.00048808578 0.00084522255 -394.93143 0 395700 -394.93143 -394.93143 3.6777152e-06 3.5237107e-06 3.9319047e-06 3.5775303e-06 -394.93143 0 395800 -394.93143 -394.93143 -1.6578577e-08 -1.9165616e-08 -1.0118934e-08 -2.0451182e-08 -394.93143 0 395840 -394.93143 -394.93143 -5.3369467e-09 -1.0044602e-09 -6.5329771e-09 -8.4734028e-09 -394.93143 0 Loop time of 0.993182 on 1 procs for 859 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.928559385 -394.931428676 -394.931428676 Force two-norm initial, final = 0.457661 1.41187e-11 Force max component initial, final = 0.409206 1.01795e-11 Final line search alpha, max atom move = 1 1.01795e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84532 | 0.84532 | 0.84532 | 0.0 | 85.11 Neigh | 0.041085 | 0.041085 | 0.041085 | 0.0 | 4.14 Comm | 0.040309 | 0.040309 | 0.040309 | 0.0 | 4.06 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00078845 | 0.00078845 | 0.00078845 | 0.0 | 0.08 Other | | 0.0655 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 395840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395840 -394.88293 -394.88293 108.81555 -30.659821 4.3062023 352.80026 -394.88293 0 395900 -394.88564 -394.88564 -11.371222 -17.253386 -5.8100259 -11.050255 -394.88564 0 396000 -394.88569 -394.88569 -0.12859663 -1.9610476 0.36029471 1.214963 -394.88569 0 396100 -394.88569 -394.88569 0.036529425 0.032991553 0.038696806 0.037899914 -394.88569 0 396200 -394.88569 -394.88569 0.099511679 0.065952226 0.18446526 0.048117555 -394.88569 0 396300 -394.88569 -394.88569 -0.00010897294 0.00071791234 -0.00021165776 -0.0008331734 -394.88569 0 396400 -394.88569 -394.88569 2.1608532e-05 6.1337853e-05 8.171823e-05 -7.8230488e-05 -394.88569 0 396500 -394.88569 -394.88569 1.5909466e-05 1.6852047e-05 8.2978138e-06 2.2578536e-05 -394.88569 0 396503 -394.88569 -394.88569 6.3550641e-06 2.0498513e-06 -2.5081104e-06 1.9523451e-05 -394.88569 0 Loop time of 0.649547 on 1 procs for 663 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 = -394.882929352 -394.885690476 -394.885690476 Force two-norm initial, final = 0.451726 4.29964e-08 Force max component initial, final = 0.424004 2.34614e-08 Final line search alpha, max atom move = 1 2.34614e-08 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55805 | 0.55805 | 0.55805 | 0.0 | 85.91 Neigh | 0.023565 | 0.023565 | 0.023565 | 0.0 | 3.63 Comm | 0.017517 | 0.017517 | 0.017517 | 0.0 | 2.70 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.09 Other | | 0.04968 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 396503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396503 -394.84167 -394.84167 103.84923 -8.062913 -2.3771982 321.98779 -394.84167 0 396600 -394.84377 -394.84377 3.4040504 12.237524 -1.4914846 -0.5338888 -394.84377 0 396700 -394.84379 -394.84379 -0.04609735 -0.0038748141 -0.11315667 -0.021260565 -394.84379 0 396800 -394.84379 -394.84379 -0.0091369487 -0.061779099 0.043817708 -0.0094494552 -394.84379 0 396900 -394.84379 -394.84379 0.0021099638 -0.024469358 -0.0056380594 0.036437309 -394.84379 0 397000 -394.84379 -394.84379 -4.8447477e-05 0.00061313377 -0.00014047613 -0.00061800007 -394.84379 0 397100 -394.84379 -394.84379 -0.00090058007 -0.00099580137 -0.00083914596 -0.00086679289 -394.84379 0 397200 -394.84379 -394.84379 -0.0004091395 -0.00035130971 -0.0004049424 -0.00047116638 -394.84379 0 397300 -394.84379 -394.84379 6.3174197e-08 -2.0667634e-07 3.1984572e-07 7.6353213e-08 -394.84379 0 397400 -394.84379 -394.84379 -4.671699e-09 3.3168827e-10 -9.1769371e-08 7.7422586e-08 -394.84379 0 397500 -394.84379 -394.84379 7.8515495e-09 7.7096966e-09 7.6846935e-09 8.1602584e-09 -394.84379 0 397557 -394.84379 -394.84379 -1.2815329e-10 -7.3574385e-11 -2.7571338e-10 -3.5172121e-11 -394.84379 0 Loop time of 1.08595 on 1 procs for 1054 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.841672815 -394.843794277 -394.843794277 Force two-norm initial, final = 0.409356 8.91236e-13 Force max component initial, final = 0.38707 3.31511e-13 Final line search alpha, max atom move = 1 3.31511e-13 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93533 | 0.93533 | 0.93533 | 0.0 | 86.13 Neigh | 0.0282 | 0.0282 | 0.0282 | 0.0 | 2.60 Comm | 0.026631 | 0.026631 | 0.026631 | 0.0 | 2.45 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.09 Other | | 0.09459 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 64 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 : 397557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397557 -394.8042 -394.8042 109.56255 10.830162 -6.6677516 324.52524 -394.8042 0 397600 -394.80601 -394.80601 4.1507139 5.4033021 2.7833071 4.2655326 -394.80601 0 397700 -394.80608 -394.80608 -0.51225359 -0.85376706 -1.1730669 0.49007315 -394.80608 0 397800 -394.80608 -394.80608 -1.0260241 -0.42247865 -0.87764739 -1.7779461 -394.80608 0 397900 -394.80608 -394.80608 0.011366579 -0.01489686 -0.025296388 0.074292986 -394.80608 0 398000 -394.80608 -394.80608 -8.2013192e-05 -0.0038402861 -0.0041258518 0.0077200983 -394.80608 0 398100 -394.80608 -394.80608 0.0019987418 -0.015218727 0.0029252899 0.018289662 -394.80608 0 398200 -394.80608 -394.80608 0.0019985648 0.0032335741 0.0018269287 0.00093519155 -394.80608 0 398300 -394.80608 -394.80608 -0.00027678441 -0.00021443122 -0.00032162051 -0.00029430152 -394.80608 0 398400 -394.80608 -394.80608 -7.3795081e-05 -0.00011654653 -1.5279172e-05 -8.9559537e-05 -394.80608 0 398500 -394.80608 -394.80608 -1.6045261e-06 -1.9423861e-06 -1.6315049e-06 -1.2396873e-06 -394.80608 0 398600 -394.80608 -394.80608 -4.6759121e-09 -6.8032575e-09 -1.9737871e-08 1.2513392e-08 -394.80608 0 398700 -394.80608 -394.80608 2.0408569e-08 4.0415348e-08 -2.6198942e-10 2.1072348e-08 -394.80608 0 398790 -394.80608 -394.80608 -9.08931e-10 -1.4876958e-10 -1.2991396e-09 -1.2788838e-09 -394.80608 0 Loop time of 1.17239 on 1 procs for 1233 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 = -394.804202916 -394.806077468 -394.806077468 Force two-norm initial, final = 0.409018 5.20328e-12 Force max component initial, final = 0.390207 1.56246e-12 Final line search alpha, max atom move = 1 1.56246e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0135 | 1.0135 | 1.0135 | 0.0 | 86.45 Neigh | 0.036115 | 0.036115 | 0.036115 | 0.0 | 3.08 Comm | 0.030843 | 0.030843 | 0.030843 | 0.0 | 2.63 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.10 Other | | 0.09057 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 82 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 : 398790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398790 -394.77223 -394.77223 118.90188 38.640804 -8.6810531 326.74588 -394.77223 0 398800 -394.77341 -394.77341 -81.308486 -101.70524 -106.27011 -35.950106 -394.77341 0 398900 -394.77387 -394.77387 1.2601916 2.3435041 -0.87646528 2.3135359 -394.77387 0 399000 -394.77388 -394.77388 0.15031782 -0.047733834 0.32540104 0.17328627 -394.77388 0 399100 -394.77388 -394.77388 -0.29149158 -0.2063564 -0.50095115 -0.16716718 -394.77388 0 399200 -394.77388 -394.77388 -0.0021681424 -0.0099785537 -0.0077757974 0.011249924 -394.77388 0 399227 -394.77388 -394.77388 0.0048453091 -0.0031965045 0.012315514 0.0054169178 -394.77388 0 Loop time of 0.441235 on 1 procs for 437 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.772227006 -394.773877661 -394.773877661 Force two-norm initial, final = 0.410802 1.67904e-05 Force max component initial, final = 0.392966 1.48157e-05 Final line search alpha, max atom move = 1 1.48157e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3501 | 0.3501 | 0.3501 | 0.0 | 79.35 Neigh | 0.046645 | 0.046645 | 0.046645 | 0.0 | 10.57 Comm | 0.011872 | 0.011872 | 0.011872 | 0.0 | 2.69 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.02 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.09 Other | | 0.03213 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 70 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 : 399227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399227 -394.74702 -394.74702 123.65607 71.864526 -8.2886163 307.39229 -394.74702 0 399300 -394.7483 -394.7483 -30.599827 -26.364633 -39.314341 -26.120507 -394.7483 0 399400 -394.74832 -394.74832 0.79451559 0.73182114 1.0444634 0.60726222 -394.74832 0 399500 -394.74832 -394.74832 -0.015616621 0.02133096 0.034248435 -0.10242926 -394.74832 0 399600 -394.74832 -394.74832 -0.11049572 -0.10642152 -0.15594637 -0.06911925 -394.74832 0 399700 -394.74832 -394.74832 -0.25020909 -0.21307035 -0.184226 -0.35333093 -394.74832 0 399800 -394.74832 -394.74832 0.01591143 0.010593753 0.017385988 0.019754549 -394.74832 0 399900 -394.74832 -394.74832 0.00052073369 -0.0017072445 0.001126756 0.0021426895 -394.74832 0 400000 -394.74832 -394.74832 -6.6100915e-09 3.2523122e-07 -2.8805495e-07 -5.7006536e-08 -394.74832 0 400100 -394.74832 -394.74832 -1.0725482e-08 -6.3651616e-08 3.5777003e-08 -4.3018328e-09 -394.74832 0 400200 -394.74832 -394.74832 2.9748508e-09 3.8460596e-09 2.1573111e-09 2.9211819e-09 -394.74832 0 Loop time of 1.01174 on 1 procs for 973 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.747021374 -394.74832367 -394.74832367 Force two-norm initial, final = 0.391206 6.48508e-12 Force max component initial, final = 0.369777 4.62752e-12 Final line search alpha, max atom move = 1 4.62752e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88513 | 0.88513 | 0.88513 | 0.0 | 87.49 Neigh | 0.027633 | 0.027633 | 0.027633 | 0.0 | 2.73 Comm | 0.024596 | 0.024596 | 0.024596 | 0.0 | 2.43 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.10 Other | | 0.07324 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 70 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 : 400200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400200 -394.72919 -394.72919 116.24324 93.575315 -6.5808095 261.73521 -394.72919 0 400300 -394.73002 -394.73002 -10.633213 -24.428775 -19.995746 12.524882 -394.73002 0 400400 -394.73003 -394.73003 -0.21743114 0.088873128 -0.15459625 -0.5865703 -394.73003 0 400500 -394.73003 -394.73003 -1.0677907 -1.7465375 -1.1462953 -0.31053925 -394.73003 0 400600 -394.73003 -394.73003 -0.099923589 -0.26926067 0.071202432 -0.10171253 -394.73003 0 400700 -394.73003 -394.73003 0.029504446 0.02830767 0.036511284 0.023694384 -394.73003 0 400800 -394.73003 -394.73003 0.0054755014 -0.012896564 0.024409551 0.0049135175 -394.73003 0 400842 -394.73003 -394.73003 0.017562486 0.012730609 -0.017434354 0.057391203 -394.73003 0 Loop time of 0.668556 on 1 procs for 642 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 = -394.729185387 -394.730032728 -394.730032728 Force two-norm initial, final = 0.342046 7.96e-05 Force max component initial, final = 0.314927 6.90534e-05 Final line search alpha, max atom move = 1 6.90534e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57614 | 0.57614 | 0.57614 | 0.0 | 86.18 Neigh | 0.020699 | 0.020699 | 0.020699 | 0.0 | 3.10 Comm | 0.017733 | 0.017733 | 0.017733 | 0.0 | 2.65 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.02 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.10 Other | | 0.05321 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 400842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400842 -394.71882 -394.71882 88.114182 85.839683 -6.1303188 184.63318 -394.71882 0 400900 -394.71918 -394.71918 -8.6414418 -9.4025529 -6.2729544 -10.248818 -394.71918 0 401000 -394.71919 -394.71919 0.71519261 1.2114795 0.0154671 0.91863122 -394.71919 0 401100 -394.71919 -394.71919 0.7136223 0.86121677 0.34060911 0.93904103 -394.71919 0 401200 -394.71919 -394.71919 -0.22493138 -0.62895356 0.24739437 -0.29323495 -394.71919 0 401300 -394.71919 -394.71919 0.0091121196 -0.22243666 0.26995778 -0.020184763 -394.71919 0 401400 -394.71919 -394.71919 -0.068583316 0.037755232 -0.17672274 -0.06678244 -394.71919 0 401500 -394.71919 -394.71919 0.024943672 0.060138182 0.0096191951 0.0050736396 -394.71919 0 401600 -394.71919 -394.71919 0.00024357455 0.00045266023 0.00046663565 -0.00018857222 -394.71919 0 401700 -394.71919 -394.71919 0.00028979106 0.00028441431 0.00030781797 0.0002771409 -394.71919 0 401800 -394.71919 -394.71919 2.4337284e-05 2.2170827e-05 4.097569e-05 9.865334e-06 -394.71919 0 401900 -394.71919 -394.71919 -1.5566968e-07 -1.2727296e-07 -1.6826594e-08 -3.229095e-07 -394.71919 0 402000 -394.71919 -394.71919 -5.7071628e-09 3.1863354e-09 -1.1181421e-08 -9.1264024e-09 -394.71919 0 402007 -394.71919 -394.71919 2.8641069e-08 1.213889e-07 3.3815043e-08 -6.9280739e-08 -394.71919 0 Loop time of 1.11697 on 1 procs for 1165 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 = -394.71882055 -394.719192001 -394.719192001 Force two-norm initial, final = 0.249008 1.79605e-10 Force max component initial, final = 0.222204 1.46102e-10 Final line search alpha, max atom move = 1 1.46102e-10 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97857 | 0.97857 | 0.97857 | 0.0 | 87.61 Neigh | 0.019719 | 0.019719 | 0.019719 | 0.0 | 1.77 Comm | 0.028958 | 0.028958 | 0.028958 | 0.0 | 2.59 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.10 Other | | 0.08842 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 402007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402007 -394.71549 -394.71549 36.757438 40.118854 -10.37657 80.530029 -394.71549 0 402100 -394.71555 -394.71555 -0.87528209 -0.8696565 -0.56964128 -1.1865485 -394.71555 0 402200 -394.71555 -394.71555 -0.64750274 -0.3515883 -0.46837128 -1.1225487 -394.71555 0 402300 -394.71555 -394.71555 -1.0915262 -0.4427612 -1.1415551 -1.6902623 -394.71555 0 402400 -394.71555 -394.71555 -0.02566153 -0.083046107 -0.0061022011 0.012163717 -394.71555 0 402500 -394.71555 -394.71555 -0.0049740533 0.0039727708 -0.01975601 0.00086107982 -394.71555 0 402600 -394.71555 -394.71555 0.039357377 0.078573441 0.021046523 0.018452167 -394.71555 0 402700 -394.71555 -394.71555 0.010187899 0.02269192 0.013855625 -0.0059838483 -394.71555 0 402800 -394.71555 -394.71555 6.3802879e-06 2.4754241e-06 1.2764898e-05 3.9005411e-06 -394.71555 0 402878 -394.71555 -394.71555 -5.6237097e-05 -6.0615405e-05 -7.0448995e-05 -3.7646892e-05 -394.71555 0 Loop time of 0.823617 on 1 procs for 871 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 = -394.715494391 -394.715552353 -394.715552353 Force two-norm initial, final = 0.109997 1.20928e-07 Force max component initial, final = 0.0969324 8.48074e-08 Final line search alpha, max atom move = 1 8.48074e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72514 | 0.72514 | 0.72514 | 0.0 | 88.04 Neigh | 0.0090995 | 0.0090995 | 0.0090995 | 0.0 | 1.10 Comm | 0.021698 | 0.021698 | 0.021698 | 0.0 | 2.63 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.10 Other | | 0.06671 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 402878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402878 -394.71889 -394.71889 -16.701935 -13.020119 -12.497253 -24.588434 -394.71889 0 402900 -394.71895 -394.71895 -1.1129064 13.346773 -0.62052944 -16.064963 -394.71895 0 403000 -394.71895 -394.71895 1.8706647 -1.3438538 3.5040004 3.4518476 -394.71895 0 403100 -394.71895 -394.71895 -0.10221107 -0.065023172 -0.039738643 -0.20187138 -394.71895 0 403200 -394.71895 -394.71895 -0.0030178676 -0.0021981155 -0.0071524593 0.00029697213 -394.71895 0 403300 -394.71895 -394.71895 -0.0011079633 -0.0026735262 0.00044999945 -0.0011003632 -394.71895 0 403342 -394.71895 -394.71895 -0.0015713463 -0.0016547444 -0.001268148 -0.0017911464 -394.71895 0 Loop time of 0.419183 on 1 procs for 464 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 = -394.71888582 -394.718954242 -394.718954242 Force two-norm initial, final = 0.0441081 3.31545e-06 Force max component initial, final = 0.0295984 2.15604e-06 Final line search alpha, max atom move = 1 2.15604e-06 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3668 | 0.3668 | 0.3668 | 0.0 | 87.50 Neigh | 0.0072479 | 0.0072479 | 0.0072479 | 0.0 | 1.73 Comm | 0.01146 | 0.01146 | 0.01146 | 0.0 | 2.73 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.10 Other | | 0.03316 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403342 -394.72936 -394.72936 -53.260725 -40.096497 -5.4967676 -114.18891 -394.72936 0 403400 -394.72971 -394.72971 -2.3539435 -4.1453738 -2.5378677 -0.37858904 -394.72971 0 403500 -394.72972 -394.72972 0.36146307 0.55243829 0.43864062 0.093310295 -394.72972 0 403600 -394.72972 -394.72972 -0.17481774 -0.29169254 -0.083548067 -0.14921261 -394.72972 0 403700 -394.72972 -394.72972 -0.29029816 -0.46701306 -0.16562647 -0.23825495 -394.72972 0 403800 -394.72972 -394.72972 0.049797766 0.054826027 0.029819501 0.064747769 -394.72972 0 403863 -394.72972 -394.72972 -0.028003373 -0.0020009326 -0.044494058 -0.037515127 -394.72972 0 Loop time of 0.559702 on 1 procs for 521 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.729359232 -394.729716542 -394.729716542 Force two-norm initial, final = 0.154436 7.1304e-05 Force max component initial, final = 0.137449 5.35495e-05 Final line search alpha, max atom move = 1 5.35495e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48812 | 0.48812 | 0.48812 | 0.0 | 87.21 Neigh | 0.019817 | 0.019817 | 0.019817 | 0.0 | 3.54 Comm | 0.013554 | 0.013554 | 0.013554 | 0.0 | 2.42 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.08 Other | | 0.03766 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 48 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 : 403863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403863 -394.7476 -394.7476 -75.269316 -41.56658 5.1133202 -189.35469 -394.7476 0 403900 -394.74837 -394.74837 -0.14603742 -1.45353 4.9149249 -3.8995072 -394.74837 0 404000 -394.7484 -394.7484 -3.8103807 -4.8257953 -2.5607052 -4.0446415 -394.7484 0 404100 -394.74841 -394.74841 -0.58696843 0.024739133 -1.3420219 -0.44362249 -394.74841 0 404200 -394.74841 -394.74841 -0.24622034 -0.351991 -0.65028413 0.26361411 -394.74841 0 404300 -394.74841 -394.74841 0.03559358 -0.0081651284 0.0027722569 0.11217361 -394.74841 0 404400 -394.74841 -394.74841 0.05197854 0.063157384 0.083250385 0.0095278518 -394.74841 0 404500 -394.74841 -394.74841 0.015895073 0.0075158231 0.017990665 0.02217873 -394.74841 0 404600 -394.74841 -394.74841 0.035107364 0.044912924 0.046437033 0.013972135 -394.74841 0 404700 -394.74841 -394.74841 0.0015443927 -0.0099382595 -0.00065760735 0.015229045 -394.74841 0 404800 -394.74841 -394.74841 0.00056449008 -0.0025689998 0.0022153658 0.0020471042 -394.74841 0 404900 -394.74841 -394.74841 0.0010938418 0.0014366969 0.00103113 0.00081369864 -394.74841 0 405000 -394.74841 -394.74841 -6.4109034e-09 -4.1590919e-07 4.9888108e-06 -4.5921343e-06 -394.74841 0 405100 -394.74841 -394.74841 8.3098139e-08 5.1821308e-08 1.0665623e-07 9.0816878e-08 -394.74841 0 405200 -394.74841 -394.74841 2.0151532e-09 -9.5338067e-11 1.6157304e-09 4.5250673e-09 -394.74841 0 405267 -394.74841 -394.74841 1.3435125e-09 -8.5601211e-10 3.0700894e-09 1.8164602e-09 -394.74841 0 Loop time of 1.48675 on 1 procs for 1404 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.747601821 -394.748405755 -394.748405755 Force two-norm initial, final = 0.244708 4.53513e-12 Force max component initial, final = 0.227898 3.69416e-12 Final line search alpha, max atom move = 1 3.69416e-12 Iterations, force evaluations = 1404 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2967 | 1.2967 | 1.2967 | 0.0 | 87.22 Neigh | 0.027023 | 0.027023 | 0.027023 | 0.0 | 1.82 Comm | 0.035853 | 0.035853 | 0.035853 | 0.0 | 2.41 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0013311 | 0.0013311 | 0.0013311 | 0.0 | 0.09 Other | | 0.1256 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 405267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405267 -394.77434 -394.77434 -90.486425 -29.897228 11.901437 -253.46348 -394.77434 0 405300 -394.77554 -394.77554 9.7190021 -0.69119555 18.149926 11.698276 -394.77554 0 405400 -394.77566 -394.77566 -0.59405901 -2.2791234 0.55890018 -0.061953866 -394.77566 0 405500 -394.77566 -394.77566 -0.20896092 -0.044243259 -0.32307959 -0.2595599 -394.77566 0 405600 -394.77566 -394.77566 -0.21026405 -0.13994774 -0.18776818 -0.30307622 -394.77566 0 405700 -394.77566 -394.77566 -0.13830363 -0.19580992 -0.13895393 -0.08014702 -394.77566 0 405800 -394.77566 -394.77566 0.0058064197 -0.013773406 0.014631119 0.016561545 -394.77566 0 405900 -394.77566 -394.77566 0.0088985951 -0.0046118913 0.011437729 0.019869948 -394.77566 0 406000 -394.77566 -394.77566 0.00088220856 0.00097646603 0.00096791167 0.00070224799 -394.77566 0 406100 -394.77566 -394.77566 6.8741425e-07 -1.2147639e-06 3.3353451e-06 -5.8338405e-08 -394.77566 0 406200 -394.77566 -394.77566 1.3604797e-08 1.2370562e-08 1.4083557e-08 1.4360271e-08 -394.77566 0 406252 -394.77566 -394.77566 6.0083919e-10 8.1611302e-10 8.1157641e-10 1.7482813e-10 -394.77566 0 Loop time of 0.92483 on 1 procs for 985 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 = -394.774344623 -394.775661138 -394.775661138 Force two-norm initial, final = 0.320991 1.95743e-12 Force max component initial, final = 0.305002 9.8185e-13 Final line search alpha, max atom move = 1 9.8185e-13 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80536 | 0.80536 | 0.80536 | 0.0 | 87.08 Neigh | 0.016888 | 0.016888 | 0.016888 | 0.0 | 1.83 Comm | 0.024762 | 0.024762 | 0.024762 | 0.0 | 2.68 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.10 Other | | 0.07671 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 46 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 : 406252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406252 -394.81006 -394.81006 -107.41216 -21.835171 9.8649481 -310.26626 -394.81006 0 406300 -394.8118 -394.8118 9.4687161 -41.734854 14.791195 55.349807 -394.8118 0 406400 -394.8119 -394.8119 2.6687008 -0.72056924 -2.1215199 10.848192 -394.8119 0 406500 -394.81191 -394.81191 0.0064252571 -0.45980771 -0.086652498 0.56573598 -394.81191 0 406600 -394.81191 -394.81191 0.083848835 0.093247402 0.18330608 -0.025006976 -394.81191 0 406700 -394.81191 -394.81191 0.0013645317 0.0086405321 -0.016857968 0.012311031 -394.81191 0 406800 -394.81191 -394.81191 -0.026559554 -0.034902564 -0.021798766 -0.022977333 -394.81191 0 406900 -394.81191 -394.81191 6.1464704e-05 -0.0071391799 0.010946478 -0.0036229039 -394.81191 0 407000 -394.81191 -394.81191 0.0063600674 -0.012434608 0.0082937187 0.023221091 -394.81191 0 407100 -394.81191 -394.81191 9.4902679e-05 9.7596518e-05 0.00011000675 7.7104767e-05 -394.81191 0 407200 -394.81191 -394.81191 6.0295824e-06 6.3419704e-06 3.618535e-06 8.1282416e-06 -394.81191 0 407300 -394.81191 -394.81191 2.0397165e-07 2.481637e-07 1.6007138e-07 2.0367989e-07 -394.81191 0 407400 -394.81191 -394.81191 -1.16884e-08 -8.3501987e-09 -1.8006997e-08 -8.7080038e-09 -394.81191 0 407433 -394.81191 -394.81191 5.4182936e-09 8.999406e-09 2.8767267e-09 4.3787481e-09 -394.81191 0 Loop time of 1.5206 on 1 procs for 1181 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.81006189 -394.811910217 -394.811910217 Force two-norm initial, final = 0.389656 1.49164e-11 Force max component initial, final = 0.373272 1.08239e-11 Final line search alpha, max atom move = 1 1.08239e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1674 | 1.1674 | 1.1674 | 0.0 | 76.77 Neigh | 0.17062 | 0.17062 | 0.17062 | 0.0 | 11.22 Comm | 0.061877 | 0.061877 | 0.061877 | 0.0 | 4.07 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.07 Other | | 0.1193 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 230 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407433 -394.85484 -394.85484 -126.41212 -16.896325 0.20901619 -362.54904 -394.85484 0 407500 -394.85718 -394.85718 -1.1150139 -0.052040894 -0.27211272 -3.020888 -394.85718 0 407600 -394.85725 -394.85725 0.086447323 0.17891986 0.18379091 -0.10336881 -394.85725 0 407700 -394.85725 -394.85725 -0.12005878 -0.25706784 0.41471777 -0.51782629 -394.85725 0 407800 -394.85725 -394.85725 -0.024103569 -0.017877415 -0.0088798897 -0.045553403 -394.85725 0 407823 -394.85725 -394.85725 0.005122964 -0.00033076635 -0.010149195 0.025848853 -394.85725 0 Loop time of 0.408863 on 1 procs for 390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.854835018 -394.857246291 -394.857246291 Force two-norm initial, final = 0.453251 3.6161e-05 Force max component initial, final = 0.43606 3.10933e-05 Final line search alpha, max atom move = 1 3.10933e-05 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33724 | 0.33724 | 0.33724 | 0.0 | 82.48 Neigh | 0.025033 | 0.025033 | 0.025033 | 0.0 | 6.12 Comm | 0.012166 | 0.012166 | 0.012166 | 0.0 | 2.98 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.02 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.09 Other | | 0.03394 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 407823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407823 -394.90882 -394.90882 -142.88226 0.34322692 -11.892375 -417.09762 -394.90882 0 407900 -394.91194 -394.91194 11.781288 20.148385 6.5894487 8.6060309 -394.91194 0 408000 -394.912 -394.912 0.25678993 0.86709746 0.16052398 -0.25725164 -394.912 0 408100 -394.912 -394.912 0.54249813 0.66517389 0.20881571 0.75350479 -394.912 0 408200 -394.912 -394.912 0.036613497 0.25171679 -0.27744315 0.13556685 -394.912 0 408291 -394.912 -394.912 -0.072644009 0.0041883875 -0.074193711 -0.1479267 -394.912 0 Loop time of 0.494197 on 1 procs for 468 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 = -394.908822195 -394.91199893 -394.91199893 Force two-norm initial, final = 0.520227 0.000230329 Force max component initial, final = 0.501518 0.000177892 Final line search alpha, max atom move = 1 0.000177892 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40903 | 0.40903 | 0.40903 | 0.0 | 82.77 Neigh | 0.028654 | 0.028654 | 0.028654 | 0.0 | 5.80 Comm | 0.014737 | 0.014737 | 0.014737 | 0.0 | 2.98 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.10 Other | | 0.04121 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 408291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408291 -394.97293 -394.97293 -148.98232 48.663224 -20.400747 -475.20942 -394.97293 0 408300 -394.97559 -394.97559 47.867473 61.363105 55.773893 26.46542 -394.97559 0 408400 -394.97698 -394.97698 -0.88381594 9.4904372 -8.6484395 -3.4934455 -394.97698 0 408500 -394.977 -394.977 -0.11478352 -0.07341691 0.10241888 -0.37335254 -394.977 0 408600 -394.977 -394.977 -0.46471396 -0.39505958 -0.28060602 -0.71847628 -394.977 0 408700 -394.977 -394.977 -0.13146011 -0.33773109 -0.044487013 -0.012162233 -394.977 0 408800 -394.977 -394.977 0.0039280912 -0.00086333758 0.02496952 -0.012321909 -394.977 0 408900 -394.977 -394.977 2.1583809e-05 1.1903224e-05 1.5010859e-05 3.7837343e-05 -394.977 0 409000 -394.977 -394.977 -1.6137123e-07 -3.1646216e-07 3.1316635e-08 -1.9896818e-07 -394.977 0 409059 -394.977 -394.977 -3.5586768e-07 -2.7892132e-07 -3.7778863e-07 -4.108931e-07 -394.977 0 Loop time of 0.795498 on 1 procs for 768 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 = -394.972927904 -394.976997292 -394.976997292 Force two-norm initial, final = 0.595761 7.51484e-10 Force max component initial, final = 0.571194 4.93989e-10 Final line search alpha, max atom move = 1 4.93989e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66527 | 0.66527 | 0.66527 | 0.0 | 83.63 Neigh | 0.038116 | 0.038116 | 0.038116 | 0.0 | 4.79 Comm | 0.023618 | 0.023618 | 0.023618 | 0.0 | 2.97 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00079608 | 0.00079608 | 0.00079608 | 0.0 | 0.10 Other | | 0.06756 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 78 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 : 409059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409059 -395.04392 -395.04392 -61.448817 193.87114 1.2808019 -379.4984 -395.04392 0 409100 -395.04616 -395.04616 9.4849078 12.21819 8.145588 8.0909456 -395.04616 0 409200 -395.04626 -395.04626 -0.80286794 -0.70090551 -0.90204879 -0.80564951 -395.04626 0 409300 -395.04626 -395.04626 -0.19266304 -0.22233671 -0.17934106 -0.17631134 -395.04626 0 409400 -395.04626 -395.04626 0.41745689 0.89070941 0.54780329 -0.18614204 -395.04626 0 409500 -395.04626 -395.04626 -6.9423006e-05 -0.0027419792 0.0020259168 0.00050779334 -395.04626 0 409520 -395.04626 -395.04626 0.0022508009 -0.0081431691 0.0056799383 0.0092156335 -395.04626 0 Loop time of 0.460441 on 1 procs for 461 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.043918481 -395.046264456 -395.046264456 Force two-norm initial, final = 0.527818 1.67164e-05 Force max component initial, final = 0.455989 1.10767e-05 Final line search alpha, max atom move = 1 1.10767e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38091 | 0.38091 | 0.38091 | 0.0 | 82.73 Neigh | 0.027755 | 0.027755 | 0.027755 | 0.0 | 6.03 Comm | 0.013925 | 0.013925 | 0.013925 | 0.0 | 3.02 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.10 Other | | 0.0373 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 61 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 : 409520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409520 -395.10811 -395.10811 -12.334133 202.46304 32.810217 -272.27566 -395.10811 0 409600 -395.10928 -395.10928 3.664427 3.3653272 4.2442745 3.3836794 -395.10928 0 409700 -395.10929 -395.10929 -2.7057891 -0.6926483 -5.6146084 -1.8101106 -395.10929 0 409800 -395.10929 -395.10929 0.068926847 -0.037639495 0.14974961 0.094670427 -395.10929 0 409900 -395.10929 -395.10929 -0.011158509 0.0086291967 0.20753851 -0.24964324 -395.10929 0 410000 -395.10929 -395.10929 -0.0071067789 -0.0094343321 -0.027105963 0.015219958 -395.10929 0 410100 -395.10929 -395.10929 0.0017293121 0.0025700345 0.0021688684 0.0004490334 -395.10929 0 410200 -395.10929 -395.10929 -0.0014608509 -0.0017154731 -0.0012120858 -0.0014549937 -395.10929 0 410300 -395.10929 -395.10929 -2.5371913e-06 1.1386247e-05 -1.0231767e-07 -1.8895503e-05 -395.10929 0 410400 -395.10929 -395.10929 -9.4322287e-08 -6.0369331e-08 -1.5196364e-07 -7.0633892e-08 -395.10929 0 410440 -395.10929 -395.10929 2.1501964e-08 1.8086113e-08 2.451625e-08 2.190353e-08 -395.10929 0 Loop time of 0.90255 on 1 procs for 920 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 = -395.108113246 -395.109288013 -395.109288013 Force two-norm initial, final = 0.419778 4.69534e-11 Force max component initial, final = 0.327108 2.94526e-11 Final line search alpha, max atom move = 1 2.94526e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77504 | 0.77504 | 0.77504 | 0.0 | 85.87 Neigh | 0.024422 | 0.024422 | 0.024422 | 0.0 | 2.71 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 2.82 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.09 Other | | 0.07657 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 52 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 : 410440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410440 -395.16202 -395.16202 -57.618234 39.71502 46.669979 -259.2397 -395.16202 0 410500 -395.16305 -395.16305 -0.91685328 -4.451487 6.2109303 -4.5100032 -395.16305 0 410600 -395.16309 -395.16309 -0.75869192 -1.3519425 -0.90964016 -0.014493073 -395.16309 0 410700 -395.16309 -395.16309 -0.53951758 -0.38474401 -0.18034314 -1.0534656 -395.16309 0 410800 -395.16309 -395.16309 -0.11578626 -0.1113103 -0.046857998 -0.1891905 -395.16309 0 410900 -395.16309 -395.16309 -0.055064035 -0.037671458 0.019734845 -0.14725549 -395.16309 0 411000 -395.16309 -395.16309 0.072535339 0.073152959 0.085299005 0.059154053 -395.16309 0 411100 -395.16309 -395.16309 -0.010328309 -0.012835878 -0.0095217053 -0.0086273431 -395.16309 0 411200 -395.16309 -395.16309 1.1625308e-05 -9.4835948e-05 -0.00034634203 0.0004760539 -395.16309 0 411300 -395.16309 -395.16309 -9.4757694e-07 3.33019e-06 -1.9578922e-06 -4.2150286e-06 -395.16309 0 411400 -395.16309 -395.16309 2.4611827e-07 2.3783777e-07 2.1589026e-07 2.8462676e-07 -395.16309 0 411500 -395.16309 -395.16309 4.7123366e-09 9.1853503e-09 5.2490004e-09 -2.9734083e-10 -395.16309 0 411526 -395.16309 -395.16309 5.7990678e-10 6.5340214e-10 8.0872857e-13 1.0855095e-09 -395.16309 0 Loop time of 1.02397 on 1 procs for 1086 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 = -395.162020837 -395.163087104 -395.163087104 Force two-norm initial, final = 0.331701 2.2355e-12 Force max component initial, final = 0.311435 1.30432e-12 Final line search alpha, max atom move = 1 1.30432e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87953 | 0.87953 | 0.87953 | 0.0 | 85.89 Neigh | 0.029618 | 0.029618 | 0.029618 | 0.0 | 2.89 Comm | 0.028581 | 0.028581 | 0.028581 | 0.0 | 2.79 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.03 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.11 Other | | 0.08489 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 411526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411526 -395.20777 -395.20777 -99.284979 -99.240451 54.334602 -252.94909 -395.20777 0 411600 -395.20878 -395.20878 0.34608278 0.77613356 0.74166499 -0.47955021 -395.20878 0 411700 -395.2088 -395.2088 -1.7527301 -2.3854798 -2.8946347 0.02192422 -395.2088 0 411800 -395.2088 -395.2088 -0.0082231021 -0.042417608 -0.00069304643 0.018441349 -395.2088 0 411900 -395.2088 -395.2088 0.10271164 0.17817031 0.16844519 -0.038480568 -395.2088 0 412000 -395.2088 -395.2088 0.034838925 0.040767495 0.037197058 0.026552222 -395.2088 0 412051 -395.2088 -395.2088 0.00066696048 0.0015647413 0.0011511239 -0.00071498376 -395.2088 0 Loop time of 0.489278 on 1 procs for 525 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 = -395.207767176 -395.208802548 -395.208802548 Force two-norm initial, final = 0.343019 2.67907e-06 Force max component initial, final = 0.303843 1.87937e-06 Final line search alpha, max atom move = 1 1.87937e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40461 | 0.40461 | 0.40461 | 0.0 | 82.69 Neigh | 0.030251 | 0.030251 | 0.030251 | 0.0 | 6.18 Comm | 0.014784 | 0.014784 | 0.014784 | 0.0 | 3.02 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.02 Modify | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.10 Other | | 0.03907 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 412051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412051 -395.24633 -395.24633 -115.6569 -186.68844 56.3383 -216.62057 -395.24633 0 412100 -395.24698 -395.24698 8.2024692 6.889318 17.624163 0.09392667 -395.24698 0 412200 -395.24704 -395.24704 -2.6613026 -0.45453027 -5.2002155 -2.3291621 -395.24704 0 412300 -395.24705 -395.24705 0.55768237 1.0686747 -0.12319675 0.72756918 -395.24705 0 412400 -395.24705 -395.24705 0.039766778 0.056457576 0.10474845 -0.041905698 -395.24705 0 412500 -395.24705 -395.24705 -0.012026979 -0.012806549 -0.012181254 -0.011093132 -395.24705 0 412600 -395.24705 -395.24705 -0.0076053388 -0.013354616 -0.0091549205 -0.00030647999 -395.24705 0 412700 -395.24705 -395.24705 -0.001840836 -0.0026634376 -0.0026107798 -0.00024829051 -395.24705 0 412800 -395.24705 -395.24705 2.2154296e-06 1.1710071e-05 -7.6668202e-05 7.160442e-05 -395.24705 0 412900 -395.24705 -395.24705 9.7748349e-09 -5.6144787e-09 3.2299091e-08 2.6398921e-09 -395.24705 0 412997 -395.24705 -395.24705 -1.5186688e-09 -2.335566e-09 8.3307109e-10 -3.0535117e-09 -395.24705 0 Loop time of 0.865198 on 1 procs for 946 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 = -395.246328556 -395.247045418 -395.247045418 Force two-norm initial, final = 0.356317 4.90836e-12 Force max component initial, final = 0.260159 3.66733e-12 Final line search alpha, max atom move = 1 3.66733e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73497 | 0.73497 | 0.73497 | 0.0 | 84.95 Neigh | 0.032175 | 0.032175 | 0.032175 | 0.0 | 3.72 Comm | 0.024944 | 0.024944 | 0.024944 | 0.0 | 2.88 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.10 Other | | 0.07206 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 412997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412997 -395.27478 -395.27478 -115.16234 -248.99447 53.646707 -150.13927 -395.27478 0 413000 -395.27484 -395.27484 0.42624698 10.510244 -15.112874 5.8813715 -395.27484 0 413100 -395.27508 -395.27508 -2.55091 -3.0418243 -2.4115793 -2.1993265 -395.27508 0 413200 -395.27508 -395.27508 -0.33831803 -0.28764651 -0.2883598 -0.43894777 -395.27508 0 413300 -395.27509 -395.27509 0.0043920068 0.045254893 0.045738884 -0.077817756 -395.27509 0 413400 -395.27509 -395.27509 -0.029919184 -0.0093364425 -0.068208178 -0.012212932 -395.27509 0 413500 -395.27509 -395.27509 0.0060484785 -0.01350983 0.020473964 0.011181302 -395.27509 0 413600 -395.27509 -395.27509 0.001019721 0.0014568495 0.0024161551 -0.00081384154 -395.27509 0 413700 -395.27509 -395.27509 2.0325284e-05 -0.00012049049 8.4152406e-05 9.7313936e-05 -395.27509 0 413800 -395.27509 -395.27509 3.4591639e-06 2.9833344e-06 3.4847456e-06 3.9094118e-06 -395.27509 0 413900 -395.27509 -395.27509 2.7226242e-09 -4.9599616e-09 1.4829704e-08 -1.7018696e-09 -395.27509 0 413927 -395.27509 -395.27509 -4.8965674e-09 -9.4681755e-09 1.2850246e-09 -6.5065514e-09 -395.27509 0 Loop time of 0.805568 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 = -395.274779289 -395.275085204 -395.275085204 Force two-norm initial, final = 0.3572 1.41916e-11 Force max component initial, final = 0.298986 1.13705e-11 Final line search alpha, max atom move = 1 1.13705e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70143 | 0.70143 | 0.70143 | 0.0 | 87.07 Neigh | 0.013426 | 0.013426 | 0.013426 | 0.0 | 1.67 Comm | 0.022745 | 0.022745 | 0.022745 | 0.0 | 2.82 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.06697 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 413927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413927 -395.2883 -395.2883 -76.212876 -234.98533 56.782551 -50.435851 -395.2883 0 414000 -395.28838 -395.28838 0.41997782 0.43357844 0.37781531 0.44853972 -395.28838 0 414100 -395.28838 -395.28838 -0.251957 -0.1700881 -0.53220028 -0.053582607 -395.28838 0 414200 -395.28838 -395.28838 -0.22868357 -0.11714461 -0.41152453 -0.15738159 -395.28838 0 414300 -395.28838 -395.28838 -1.437698 -0.62954307 -1.2998949 -2.3836561 -395.28838 0 414400 -395.28838 -395.28838 -0.11148835 -0.4868301 -0.0077507147 0.16011576 -395.28838 0 414500 -395.28838 -395.28838 -0.037563991 -0.05087953 -0.055242491 -0.006569952 -395.28838 0 414600 -395.28838 -395.28838 -0.077830031 -0.17081125 -0.02887937 -0.033799477 -395.28838 0 414700 -395.28838 -395.28838 -0.015339212 0.011413756 -0.029031723 -0.028399669 -395.28838 0 414800 -395.28838 -395.28838 -0.013463494 -0.0037286787 -0.0061849178 -0.030476885 -395.28838 0 414900 -395.28838 -395.28838 -0.0027148468 0.0049483396 -0.00063356036 -0.01245932 -395.28838 0 415000 -395.28838 -395.28838 0.0091169913 0.0042601094 0.010977719 0.012113146 -395.28838 0 415100 -395.28838 -395.28838 0.00077479854 -9.1911964e-05 0.0016288592 0.00078744839 -395.28838 0 415101 -395.28838 -395.28838 -0.0064980335 -0.0093637697 -0.0016240275 -0.0085063033 -395.28838 0 Loop time of 1.03689 on 1 procs for 1174 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 = -395.288300198 -395.288380379 -395.288380379 Force two-norm initial, final = 0.296777 1.57035e-05 Force max component initial, final = 0.282118 1.12443e-05 Final line search alpha, max atom move = 1 1.12443e-05 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91174 | 0.91174 | 0.91174 | 0.0 | 87.93 Neigh | 0.0068719 | 0.0068719 | 0.0068719 | 0.0 | 0.66 Comm | 0.028832 | 0.028832 | 0.028832 | 0.0 | 2.78 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.10 Other | | 0.08819 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 415101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415101 -395.28361 -395.28361 17.027543 -91.212161 67.600731 74.694059 -395.28361 0 415200 -395.2838 -395.2838 -0.33583967 0.56430297 0.25017126 -1.8219932 -395.2838 0 415300 -395.2838 -395.2838 0.14359165 -0.028875665 0.26223743 0.19741317 -395.2838 0 415400 -395.2838 -395.2838 0.16949866 0.24705107 -0.12611167 0.38755656 -395.2838 0 415500 -395.2838 -395.2838 0.1159507 0.072522444 0.02852954 0.24680012 -395.2838 0 415600 -395.2838 -395.2838 0.096834108 0.10847166 0.14773988 0.034290778 -395.2838 0 415700 -395.2838 -395.2838 0.013845431 0.029249845 0.013883081 -0.001596634 -395.2838 0 415800 -395.2838 -395.2838 0.16280279 0.1691604 0.27645308 0.042794892 -395.2838 0 415900 -395.2838 -395.2838 0.00085183626 0.0011339273 0.0015746027 -0.0001530212 -395.2838 0 416000 -395.2838 -395.2838 0.0023526425 -0.0013211414 -0.00023188875 0.0086109576 -395.2838 0 416100 -395.2838 -395.2838 0.002174381 0.003370007 0.0029353289 0.00021780702 -395.2838 0 416200 -395.2838 -395.2838 1.1275077e-05 0.00030911284 -2.6232308e-06 -0.00027266437 -395.2838 0 416300 -395.2838 -395.2838 9.115883e-07 1.2865949e-06 8.0857694e-07 6.3959301e-07 -395.2838 0 416369 -395.2838 -395.2838 3.6832214e-09 2.3202588e-09 2.4126486e-09 6.3167566e-09 -395.2838 0 Loop time of 1.13367 on 1 procs for 1268 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 = -395.283610553 -395.283803859 -395.283803859 Force two-norm initial, final = 0.168674 1.17433e-11 Force max component initial, final = 0.109496 7.58254e-12 Final line search alpha, max atom move = 1 7.58254e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99421 | 0.99421 | 0.99421 | 0.0 | 87.70 Neigh | 0.0099535 | 0.0099535 | 0.0099535 | 0.0 | 0.88 Comm | 0.03153 | 0.03153 | 0.03153 | 0.0 | 2.78 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.10 Other | | 0.09658 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 416369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416369 -395.23862 -395.23862 184.50726 110.4439 114.43639 328.64148 -395.23862 0 416400 -395.23982 -395.23982 -4.0339475 -0.96892283 -5.4021437 -5.730776 -395.23982 0 416500 -395.23993 -395.23993 2.2376457 1.1722111 2.9453209 2.5954053 -395.23993 0 416600 -395.23993 -395.23993 0.50280058 0.53607023 0.48419914 0.48813237 -395.23993 0 416700 -395.23993 -395.23993 -0.32408671 -0.21210164 -0.25098616 -0.50917234 -395.23993 0 416800 -395.23993 -395.23993 0.10599837 0.21876807 -0.038843664 0.13807072 -395.23993 0 416900 -395.23993 -395.23993 0.013682666 0.019164386 0.0072054364 0.014678174 -395.23993 0 417000 -395.23993 -395.23993 0.0072807848 0.014194755 0.0001695642 0.0074780348 -395.23993 0 417100 -395.23993 -395.23993 0.001441888 0.005428739 -0.00073272262 -0.00037035228 -395.23993 0 417200 -395.23993 -395.23993 3.0237431e-06 6.5772969e-05 -4.5183817e-05 -1.1517924e-05 -395.23993 0 417300 -395.23993 -395.23993 6.7621144e-09 -2.4586695e-07 -3.0720055e-08 2.9687335e-07 -395.23993 0 417400 -395.23993 -395.23993 2.4250971e-09 -3.281922e-09 3.5394024e-08 -2.483681e-08 -395.23993 0 417500 -395.23993 -395.23993 -1.0444125e-09 -6.1252719e-10 -8.1775602e-10 -1.7029544e-09 -395.23993 0 417580 -395.23993 -395.23993 8.5340714e-11 8.052688e-11 -2.3119975e-10 4.0669501e-10 -395.23993 0 Loop time of 1.09581 on 1 procs for 1211 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 = -395.238617564 -395.239934433 -395.239934433 Force two-norm initial, final = 0.45048 8.31627e-13 Force max component initial, final = 0.394529 4.8823e-13 Final line search alpha, max atom move = 1 4.8823e-13 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94946 | 0.94946 | 0.94946 | 0.0 | 86.64 Neigh | 0.021066 | 0.021066 | 0.021066 | 0.0 | 1.92 Comm | 0.031042 | 0.031042 | 0.031042 | 0.0 | 2.83 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.10 Other | | 0.09291 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 56 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 : 417580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417580 -395.21343 -395.21343 63.151122 -18.219081 35.577759 172.09469 -395.21343 0 417600 -395.21393 -395.21393 -3.2275298 10.291836 -12.153801 -7.8206241 -395.21393 0 417700 -395.21397 -395.21397 -0.077188419 -0.063065533 0.14754564 -0.31604536 -395.21397 0 417800 -395.21397 -395.21397 0.28547195 0.55240272 -0.08507514 0.38908829 -395.21397 0 417900 -395.21397 -395.21397 0.016055441 -0.0084982093 0.025527885 0.031136648 -395.21397 0 418000 -395.21397 -395.21397 0.14530445 0.050080651 0.1666253 0.2192074 -395.21397 0 418100 -395.21397 -395.21397 0.0038572589 0.00046019759 0.0044697121 0.0066418671 -395.21397 0 418180 -395.21397 -395.21397 0.003185643 0.0090751385 -0.00016049669 0.00064228706 -395.21397 0 Loop time of 0.554176 on 1 procs for 600 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 = -395.213429451 -395.213969594 -395.213969594 Force two-norm initial, final = 0.223939 1.09654e-05 Force max component initial, final = 0.206646 1.08992e-05 Final line search alpha, max atom move = 1 1.08992e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4776 | 0.4776 | 0.4776 | 0.0 | 86.18 Neigh | 0.013772 | 0.013772 | 0.013772 | 0.0 | 2.49 Comm | 0.015664 | 0.015664 | 0.015664 | 0.0 | 2.83 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.10 Other | | 0.04644 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 418180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418180 -395.17352 -395.17352 87.227793 22.433714 -4.2315735 243.48124 -395.17352 0 418200 -395.17441 -395.17441 -11.232243 -9.9294514 -7.8245922 -15.942685 -395.17441 0 418300 -395.1745 -395.1745 1.0693175 1.8329431 -0.054521433 1.4295309 -395.1745 0 418400 -395.1745 -395.1745 0.79380647 1.438351 0.98762632 -0.044557937 -395.1745 0 418500 -395.1745 -395.1745 0.78386737 -0.16656963 1.6116757 0.90649603 -395.1745 0 418600 -395.1745 -395.1745 -0.04161893 0.087402276 0.070898575 -0.28315764 -395.1745 0 418700 -395.1745 -395.1745 -0.24061075 -0.24156936 -0.16926268 -0.31100021 -395.1745 0 418776 -395.1745 -395.1745 0.027570997 -0.00010025001 0.06316921 0.019644031 -395.1745 0 Loop time of 0.563818 on 1 procs for 596 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 = -395.173522246 -395.174501469 -395.174501469 Force two-norm initial, final = 0.307409 9.30869e-05 Force max component initial, final = 0.29239 7.58729e-05 Final line search alpha, max atom move = 1 7.58729e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47618 | 0.47618 | 0.47618 | 0.0 | 84.46 Neigh | 0.023484 | 0.023484 | 0.023484 | 0.0 | 4.17 Comm | 0.016733 | 0.016733 | 0.016733 | 0.0 | 2.97 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.11 Other | | 0.04669 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 60 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 : 418776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418776 -395.12742 -395.12742 126.22916 85.331862 -38.722162 332.07778 -395.12742 0 418800 -395.12899 -395.12899 -5.4219136 -2.5422382 -6.0606943 -7.6628084 -395.12899 0 418900 -395.12914 -395.12914 -0.89676538 -2.7307387 -0.031538174 0.071980712 -395.12914 0 419000 -395.12914 -395.12914 -0.5587975 -1.0638949 -0.42353502 -0.18896263 -395.12914 0 419100 -395.12914 -395.12914 -0.52173978 -0.17630737 -0.6063063 -0.78260566 -395.12914 0 419200 -395.12914 -395.12914 0.1821463 0.56338102 -0.23626352 0.2193214 -395.12914 0 419300 -395.12914 -395.12914 0.0034581756 0.009253277 -0.00031911277 0.0014403626 -395.12914 0 419400 -395.12914 -395.12914 0.0018663564 0.0036915584 -0.00083284614 0.0027403568 -395.12914 0 419500 -395.12914 -395.12914 -0.00011090956 -6.4007293e-07 -0.00023418849 -9.7900115e-05 -395.12914 0 419600 -395.12914 -395.12914 -7.0873315e-08 2.6580383e-07 -4.8202786e-07 3.604079e-09 -395.12914 0 419649 -395.12914 -395.12914 -4.0335772e-10 -1.6626225e-09 -1.2041783e-10 5.7296717e-10 -395.12914 0 Loop time of 0.799372 on 1 procs for 873 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127423565 -395.129138616 -395.129138616 Force two-norm initial, final = 0.430006 3.19658e-12 Force max component initial, final = 0.398836 1.99717e-12 Final line search alpha, max atom move = 1 1.99717e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6784 | 0.6784 | 0.6784 | 0.0 | 84.87 Neigh | 0.032025 | 0.032025 | 0.032025 | 0.0 | 4.01 Comm | 0.023127 | 0.023127 | 0.023127 | 0.0 | 2.89 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.06483 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 419649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419649 -395.08186 -395.08186 93.544779 73.814428 -70.158923 276.97883 -395.08186 0 419700 -395.08292 -395.08292 -11.697198 -12.8421 -15.516866 -6.7326267 -395.08292 0 419800 -395.08295 -395.08295 0.54349627 0.52045484 0.37392338 0.7361106 -395.08295 0 419900 -395.08295 -395.08295 0.0019084085 0.073631962 -0.080479725 0.012572989 -395.08295 0 420000 -395.08295 -395.08295 0.0070013196 0.014636714 -0.0056379864 0.012005231 -395.08295 0 420100 -395.08295 -395.08295 -0.011730707 -0.019212637 -0.0021428735 -0.013836612 -395.08295 0 420200 -395.08295 -395.08295 -0.032553538 -0.048298469 -0.023435579 -0.025926567 -395.08295 0 420300 -395.08295 -395.08295 -0.0024287826 -0.0035254433 -0.0061178186 0.0023569142 -395.08295 0 420400 -395.08295 -395.08295 0.0014450009 -0.0047974277 0.0013842148 0.0077482156 -395.08295 0 420500 -395.08295 -395.08295 5.0785627e-06 3.8878374e-05 -5.0940526e-05 2.7297839e-05 -395.08295 0 420574 -395.08295 -395.08295 1.2722819e-05 9.8905217e-06 1.4179054e-05 1.4098882e-05 -395.08295 0 Loop time of 0.872508 on 1 procs for 925 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 = -395.081861314 -395.082950165 -395.082950165 Force two-norm initial, final = 0.365923 2.71375e-08 Force max component initial, final = 0.332727 1.70388e-08 Final line search alpha, max atom move = 1 1.70388e-08 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75355 | 0.75355 | 0.75355 | 0.0 | 86.37 Neigh | 0.02087 | 0.02087 | 0.02087 | 0.0 | 2.39 Comm | 0.023957 | 0.023957 | 0.023957 | 0.0 | 2.75 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.02 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.10 Other | | 0.07311 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 420574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420574 -395.03619 -395.03619 48.689352 35.090103 -88.365166 199.34312 -395.03619 0 420600 -395.03664 -395.03664 4.0440749 7.4812305 0.54928436 4.1017098 -395.03664 0 420700 -395.03668 -395.03668 2.411376 1.4341424 4.9848794 0.81510625 -395.03668 0 420800 -395.03668 -395.03668 -0.19974308 -0.22289799 -0.38522146 0.0088902157 -395.03668 0 420900 -395.03668 -395.03668 -0.041790814 0.16487419 -0.099366998 -0.19087963 -395.03668 0 421000 -395.03668 -395.03668 -0.00016359436 0.028120341 -0.010325835 -0.01828529 -395.03668 0 421052 -395.03668 -395.03668 4.1495597e-05 -0.00070411168 -0.0015286859 0.0023572844 -395.03668 0 Loop time of 0.45445 on 1 procs for 478 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 = -395.036185526 -395.036684095 -395.036684095 Force two-norm initial, final = 0.271704 4.76678e-06 Force max component initial, final = 0.239499 2.83175e-06 Final line search alpha, max atom move = 1 2.83175e-06 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38619 | 0.38619 | 0.38619 | 0.0 | 84.98 Neigh | 0.017633 | 0.017633 | 0.017633 | 0.0 | 3.88 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 2.81 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.02 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.10 Other | | 0.0373 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 421052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421052 -394.99306 -394.99306 30.918153 12.062632 -86.593452 167.28528 -394.99306 0 421100 -394.99334 -394.99334 1.3455458 3.6238114 6.488866 -6.07604 -394.99334 0 421200 -394.99335 -394.99335 1.4974619 1.915488 1.4038274 1.1730703 -394.99335 0 421300 -394.99335 -394.99335 0.25165648 0.9155797 0.15392787 -0.31453814 -394.99335 0 421400 -394.99336 -394.99336 0.49432821 0.21396774 0.62906256 0.63995434 -394.99336 0 421500 -394.99336 -394.99336 -0.0036837074 -0.0052377907 0.0034201364 -0.0092334679 -394.99336 0 421600 -394.99336 -394.99336 6.8895575e-05 -0.00018360893 0.00098615499 -0.00059585934 -394.99336 0 421700 -394.99336 -394.99336 -7.2688799e-06 -7.8116639e-06 -6.1147673e-06 -7.8802086e-06 -394.99336 0 421800 -394.99336 -394.99336 3.3902294e-06 5.040411e-06 2.5126615e-06 2.6176156e-06 -394.99336 0 421900 -394.99336 -394.99336 -1.4143015e-08 -1.9476151e-08 -1.5917982e-09 -2.1361097e-08 -394.99336 0 421993 -394.99336 -394.99336 9.0631584e-10 4.6059245e-09 -8.1636477e-10 -1.0706122e-09 -394.99336 0 Loop time of 0.869801 on 1 procs for 941 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 = -394.993059289 -394.993355276 -394.993355276 Force two-norm initial, final = 0.230419 5.99702e-12 Force max component initial, final = 0.200999 5.53436e-12 Final line search alpha, max atom move = 1 5.53436e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74916 | 0.74916 | 0.74916 | 0.0 | 86.13 Neigh | 0.024435 | 0.024435 | 0.024435 | 0.0 | 2.81 Comm | 0.024041 | 0.024041 | 0.024041 | 0.0 | 2.76 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.09 Other | | 0.07115 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 58 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 : 421993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421993 -394.95721 -394.95721 38.773285 8.4561973 -54.948982 162.81264 -394.95721 0 422000 -394.95735 -394.95735 -53.095438 -46.790701 -42.180726 -70.314886 -394.95735 0 422100 -394.95744 -394.95744 0.35214449 0.12501276 0.74205316 0.18936757 -394.95744 0 422200 -394.95744 -394.95744 0.42115653 -0.20926837 0.79179385 0.68094411 -394.95744 0 422300 -394.95744 -394.95744 0.24931386 0.53993075 0.011150052 0.19686077 -394.95744 0 422400 -394.95744 -394.95744 0.028502993 0.051275391 0.028967467 0.0052661214 -394.95744 0 422500 -394.95744 -394.95744 0.0012334688 -0.00051432219 -0.00023206905 0.0044467975 -394.95744 0 422600 -394.95744 -394.95744 -0.00020055713 -6.418766e-05 -0.00026998961 -0.00026749411 -394.95744 0 422700 -394.95744 -394.95744 -5.8650461e-09 -2.2597402e-07 2.3196567e-07 -2.3586789e-08 -394.95744 0 422800 -394.95744 -394.95744 -5.5852966e-09 -1.1712928e-08 -9.0465885e-09 4.0036265e-09 -394.95744 0 422900 -394.95744 -394.95744 -3.449188e-09 5.6354367e-09 -9.7522407e-09 -6.23076e-09 -394.95744 0 422940 -394.95744 -394.95744 -4.5182744e-09 -2.9039002e-09 -4.6975795e-09 -5.9533435e-09 -394.95744 0 Loop time of 0.911012 on 1 procs for 947 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 = -394.957212688 -394.957442414 -394.957442414 Force two-norm initial, final = 0.209066 1.14966e-11 Force max component initial, final = 0.195637 7.15279e-12 Final line search alpha, max atom move = 1 7.15279e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79282 | 0.79282 | 0.79282 | 0.0 | 87.03 Neigh | 0.016993 | 0.016993 | 0.016993 | 0.0 | 1.87 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 2.72 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010653 | 0.0010653 | 0.0010653 | 0.0 | 0.12 Other | | 0.07517 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 422940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422940 -394.93312 -394.93312 57.437529 18.66277 -10.011917 163.66173 -394.93312 0 423000 -394.9333 -394.9333 3.2419158 0.82929358 2.3701165 6.5263372 -394.9333 0 423100 -394.93331 -394.93331 2.3027498 4.0023799 0.47008052 2.4357891 -394.93331 0 423200 -394.93331 -394.93331 -0.78847076 -0.35760617 0.95724728 -2.9650534 -394.93331 0 423300 -394.93331 -394.93331 -0.068716235 -0.17052715 -0.15953646 0.1239149 -394.93331 0 423400 -394.93331 -394.93331 -0.0028395279 -0.0062287089 -0.003899153 0.0016092782 -394.93331 0 423500 -394.93331 -394.93331 0.0065328028 -0.0026114436 0.0055353349 0.016674517 -394.93331 0 423600 -394.93331 -394.93331 0.00010486122 0.00010940675 9.9028299e-05 0.00010614862 -394.93331 0 423700 -394.93331 -394.93331 2.0434425e-08 1.5727598e-07 9.1311683e-08 -1.8728439e-07 -394.93331 0 423800 -394.93331 -394.93331 -1.9376273e-09 -8.8551737e-09 -1.7380178e-09 4.7803095e-09 -394.93331 0 423831 -394.93331 -394.93331 -3.7573014e-09 -1.8292844e-09 -4.5586198e-09 -4.884e-09 -394.93331 0 Loop time of 0.835456 on 1 procs for 891 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 = -394.933124331 -394.93331263 -394.93331263 Force two-norm initial, final = 0.199772 9.23061e-12 Force max component initial, final = 0.196673 5.86866e-12 Final line search alpha, max atom move = 1 5.86866e-12 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72604 | 0.72604 | 0.72604 | 0.0 | 86.90 Neigh | 0.017528 | 0.017528 | 0.017528 | 0.0 | 2.10 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 2.74 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.10 Other | | 0.06803 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 423831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423831 -394.92341 -394.92341 69.15015 25.331165 32.237372 149.88191 -394.92341 0 423900 -394.92353 -394.92353 0.83390204 1.4208656 0.78128118 0.29955933 -394.92353 0 424000 -394.92353 -394.92353 0.077792332 0.17890984 -0.1772623 0.23172945 -394.92353 0 424100 -394.92353 -394.92353 -0.054746805 -0.0066590415 0.00024873776 -0.15783011 -394.92353 0 424200 -394.92353 -394.92353 0.013369224 0.052048584 0.019038274 -0.030979187 -394.92353 0 424300 -394.92353 -394.92353 0.0020299596 -0.0043575247 0.013615346 -0.0031679425 -394.92353 0 424400 -394.92353 -394.92353 0.00092909516 -0.0019545141 0.005084839 -0.00034303943 -394.92353 0 424500 -394.92353 -394.92353 0.0081265057 0.0039201133 0.015204829 0.0052545748 -394.92353 0 424600 -394.92353 -394.92353 0.00030003643 0.0014539049 0.0016740277 -0.0022278234 -394.92353 0 424700 -394.92353 -394.92353 5.7176412e-06 6.6760771e-06 4.1941437e-06 6.2827027e-06 -394.92353 0 424800 -394.92353 -394.92353 -1.0174132e-08 3.7620984e-08 1.7430336e-07 -2.4244674e-07 -394.92353 0 424853 -394.92353 -394.92353 -4.4373445e-08 -4.2211371e-08 -3.5615233e-08 -5.529373e-08 -394.92353 0 Loop time of 0.944712 on 1 procs for 1022 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 = -394.923406695 -394.92353448 -394.92353448 Force two-norm initial, final = 0.187554 9.49107e-11 Force max component initial, final = 0.180132 6.64506e-11 Final line search alpha, max atom move = 1 6.64506e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82414 | 0.82414 | 0.82414 | 0.0 | 87.24 Neigh | 0.017236 | 0.017236 | 0.017236 | 0.0 | 1.82 Comm | 0.025725 | 0.025725 | 0.025725 | 0.0 | 2.72 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.10 Other | | 0.0765 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 424853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424853 -394.92797 -394.92797 66.61625 15.629688 71.961258 112.25781 -394.92797 0 424900 -394.92803 -394.92803 0.063913106 -0.25203696 -1.9822995 2.4260757 -394.92803 0 425000 -394.92804 -394.92804 -0.49777593 -0.93183193 -0.53856089 -0.022934983 -394.92804 0 425100 -394.92804 -394.92804 -0.14566029 -0.11508017 -0.25741358 -0.064487129 -394.92804 0 425200 -394.92804 -394.92804 -0.47845618 -0.83063342 -0.11425004 -0.49048507 -394.92804 0 425300 -394.92804 -394.92804 0.038939932 -0.10415653 0.31371273 -0.092736409 -394.92804 0 425400 -394.92804 -394.92804 -0.026598507 -0.021280507 -0.026154699 -0.032360316 -394.92804 0 425497 -394.92804 -394.92804 -0.013607202 -0.022029258 -0.020490197 0.0016978501 -394.92804 0 Loop time of 0.568947 on 1 procs for 644 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 = -394.927971464 -394.928041821 -394.928041821 Force two-norm initial, final = 0.162239 3.66242e-05 Force max component initial, final = 0.134929 2.64819e-05 Final line search alpha, max atom move = 1 2.64819e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49755 | 0.49755 | 0.49755 | 0.0 | 87.45 Neigh | 0.010898 | 0.010898 | 0.010898 | 0.0 | 1.92 Comm | 0.015066 | 0.015066 | 0.015066 | 0.0 | 2.65 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.10 Other | | 0.04476 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 425497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425497 -394.94424 -394.94424 50.588009 -9.6879203 105.32235 56.1296 -394.94424 0 425500 -394.94425 -394.94425 12.244478 15.197778 10.227592 11.308063 -394.94425 0 425600 -394.9443 -394.9443 0.98687951 1.2206916 -0.18144956 1.9213965 -394.9443 0 425700 -394.9443 -394.9443 0.38375744 0.73758838 0.065462217 0.34822173 -394.9443 0 425800 -394.9443 -394.9443 0.88636557 0.8378118 1.5940428 0.22724207 -394.9443 0 425900 -394.9443 -394.9443 0.96147836 1.2993556 0.89551792 0.68956159 -394.9443 0 426000 -394.9443 -394.9443 0.089489494 0.11355292 0.0074047321 0.14751083 -394.9443 0 426100 -394.9443 -394.9443 0.050489828 0.0065744154 0.037967622 0.10692745 -394.9443 0 426200 -394.9443 -394.9443 0.011118524 0.017324837 0.033891611 -0.017860878 -394.9443 0 426300 -394.9443 -394.9443 0.01723788 0.02314935 0.0051356248 0.023428664 -394.9443 0 426400 -394.9443 -394.9443 0.0029326163 -0.00012030181 0.0055317862 0.0033863644 -394.9443 0 426500 -394.9443 -394.9443 7.8364339e-05 9.1894653e-05 9.7370941e-05 4.5827423e-05 -394.9443 0 426600 -394.9443 -394.9443 3.4068136e-08 2.1365132e-06 4.7912298e-06 -6.8255386e-06 -394.9443 0 426700 -394.9443 -394.9443 -1.2159083e-09 -1.23185e-10 3.0726352e-09 -6.5971749e-09 -394.9443 0 426800 -394.9443 -394.9443 -1.4981801e-08 -7.1970622e-09 -1.2759235e-08 -2.4989105e-08 -394.9443 0 426826 -394.9443 -394.9443 1.4164058e-09 1.806365e-09 -1.3796377e-10 2.5808161e-09 -394.9443 0 Loop time of 1.23251 on 1 procs for 1329 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 = -394.944236165 -394.944302681 -394.944302681 Force two-norm initial, final = 0.146149 4.49699e-12 Force max component initial, final = 0.126605 3.1024e-12 Final line search alpha, max atom move = 1 3.1024e-12 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0934 | 1.0934 | 1.0934 | 0.0 | 88.71 Neigh | 0.0043859 | 0.0043859 | 0.0043859 | 0.0 | 0.36 Comm | 0.032238 | 0.032238 | 0.032238 | 0.0 | 2.62 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.02 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.10 Other | | 0.101 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 426826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426826 -394.9684 -394.9684 17.434208 -44.117463 112.66029 -16.240201 -394.9684 0 426900 -394.96857 -394.96857 0.35025778 -0.93301666 -1.1364159 3.1202059 -394.96857 0 427000 -394.96858 -394.96858 -0.62384411 -1.1426466 0.58674039 -1.3156261 -394.96858 0 427100 -394.96858 -394.96858 0.20036688 0.13100314 0.3050075 0.16509 -394.96858 0 427200 -394.96858 -394.96858 0.088202826 0.022288373 0.038384194 0.20393591 -394.96858 0 427300 -394.96858 -394.96858 0.025489464 0.054615038 0.021674984 0.00017837066 -394.96858 0 427400 -394.96858 -394.96858 0.019658473 -0.015272461 0.054259001 0.01998888 -394.96858 0 427500 -394.96858 -394.96858 0.017722584 0.035845757 0.012777994 0.0045440001 -394.96858 0 427600 -394.96858 -394.96858 0.00014508943 0.0016078419 0.0027698469 -0.0039424205 -394.96858 0 427700 -394.96858 -394.96858 7.0299149e-06 0.00014129971 0.00017700379 -0.00029721375 -394.96858 0 427790 -394.96858 -394.96858 2.2448544e-05 5.6763523e-05 9.9536635e-05 -8.8954525e-05 -394.96858 0 Loop time of 0.930141 on 1 procs for 964 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 = -394.968400281 -394.968575632 -394.968575632 Force two-norm initial, final = 0.152273 3.1107e-07 Force max component initial, final = 0.135433 1.19636e-07 Final line search alpha, max atom move = 1 1.19636e-07 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81524 | 0.81524 | 0.81524 | 0.0 | 87.65 Neigh | 0.010704 | 0.010704 | 0.010704 | 0.0 | 1.15 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 2.67 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.10 Other | | 0.07833 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 427790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427790 -394.99698 -394.99698 -29.300228 -75.368331 95.266244 -107.7986 -394.99698 0 427800 -394.99738 -394.99738 -80.992531 -91.930294 -108.51073 -42.536574 -394.99738 0 427900 -394.9975 -394.9975 6.1015396 18.304433 -0.4391103 0.43929643 -394.9975 0 428000 -394.9975 -394.9975 -0.5771186 1.0794632 -3.1180841 0.30726513 -394.9975 0 428100 -394.9975 -394.9975 0.41316483 0.70668482 0.25318043 0.27962924 -394.9975 0 428200 -394.9975 -394.9975 -0.014329362 0.027960329 -0.12086493 0.049916513 -394.9975 0 428300 -394.9975 -394.9975 -0.002848595 0.004745311 -0.003245437 -0.010045659 -394.9975 0 428400 -394.9975 -394.9975 0.002107454 0.00542046 0.0036747538 -0.0027728518 -394.9975 0 428500 -394.9975 -394.9975 3.3458977e-05 -9.2189283e-05 0.00027155723 -7.8991014e-05 -394.9975 0 428600 -394.9975 -394.9975 -2.4584508e-06 -7.4192808e-06 7.5604283e-06 -7.5164998e-06 -394.9975 0 428700 -394.9975 -394.9975 -1.0487259e-07 1.0522694e-07 2.8944782e-06 -3.3143229e-06 -394.9975 0 428800 -394.9975 -394.9975 2.2144482e-09 2.1311518e-08 -5.0422123e-09 -9.6259612e-09 -394.9975 0 428863 -394.9975 -394.9975 -9.8960616e-10 2.0745652e-10 -5.5080928e-09 2.3318178e-09 -394.9975 0 Loop time of 1.02459 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.996981403 -394.997501694 -394.997501694 Force two-norm initial, final = 0.205028 7.40319e-12 Force max component initial, final = 0.129587 6.61948e-12 Final line search alpha, max atom move = 1 6.61948e-12 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87619 | 0.87619 | 0.87619 | 0.0 | 85.52 Neigh | 0.035251 | 0.035251 | 0.035251 | 0.0 | 3.44 Comm | 0.02839 | 0.02839 | 0.02839 | 0.0 | 2.77 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.10 Other | | 0.08353 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 82 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 : 428863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428863 -395.02839 -395.02839 -94.957565 -108.431 57.87551 -234.31721 -395.02839 0 428900 -395.02978 -395.02978 -97.384035 -87.080599 -94.79132 -110.28019 -395.02978 0 429000 -395.02989 -395.02989 5.3284448 1.4087973 3.2416597 11.334878 -395.02989 0 429100 -395.0299 -395.0299 0.80258529 0.74358242 1.9875761 -0.32340269 -395.0299 0 429200 -395.0299 -395.0299 -0.0032124249 0.076131217 0.11830702 -0.20407551 -395.0299 0 429300 -395.0299 -395.0299 0.040779962 0.05365056 0.02811007 0.040579254 -395.0299 0 429400 -395.0299 -395.0299 0.0073034337 0.0026134921 0.012546168 0.0067506412 -395.0299 0 429500 -395.0299 -395.0299 0.0022109762 0.001078907 0.0045511238 0.0010028979 -395.0299 0 429600 -395.0299 -395.0299 0.00011579933 0.00029187417 0.00037410212 -0.00031857831 -395.0299 0 429700 -395.0299 -395.0299 4.2624769e-07 3.2482705e-07 4.5819571e-07 4.9572031e-07 -395.0299 0 429800 -395.0299 -395.0299 7.2009511e-08 5.4539315e-08 7.8324092e-08 8.3165126e-08 -395.0299 0 429893 -395.0299 -395.0299 2.1810584e-09 8.7987939e-10 -8.9237018e-09 1.4586998e-08 -395.0299 0 Loop time of 0.948998 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.028393679 -395.029897613 -395.029897613 Force two-norm initial, final = 0.332478 2.15129e-11 Force max component initial, final = 0.28165 1.75355e-11 Final line search alpha, max atom move = 1 1.75355e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81887 | 0.81887 | 0.81887 | 0.0 | 86.29 Neigh | 0.027037 | 0.027037 | 0.027037 | 0.0 | 2.85 Comm | 0.025847 | 0.025847 | 0.025847 | 0.0 | 2.72 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00091124 | 0.00091124 | 0.00091124 | 0.0 | 0.10 Other | | 0.07613 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 429893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429893 -395.06325 -395.06325 -119.43915 -83.826078 10.583962 -285.07533 -395.06325 0 429900 -395.06439 -395.06439 -21.254707 -16.925701 -19.186469 -27.651952 -395.06439 0 430000 -395.06495 -395.06495 -0.77190536 -0.66898824 -0.41407057 -1.2326573 -395.06495 0 430100 -395.06496 -395.06496 0.20649198 0.7282051 -0.89752239 0.78879325 -395.06496 0 430200 -395.06496 -395.06496 -0.20366481 -0.48717269 0.18657877 -0.3104005 -395.06496 0 430300 -395.06496 -395.06496 -0.086978481 -0.079726331 0.0056993575 -0.18690847 -395.06496 0 430400 -395.06496 -395.06496 -0.037257515 -0.03597135 -0.037182463 -0.038618732 -395.06496 0 430500 -395.06496 -395.06496 -0.037752736 -0.021970425 -0.053984715 -0.037303067 -395.06496 0 430600 -395.06496 -395.06496 -0.092908019 -0.093017381 -0.080762075 -0.1049446 -395.06496 0 430700 -395.06496 -395.06496 -0.0098025924 -0.0072974252 -0.011453638 -0.010656714 -395.06496 0 430766 -395.06496 -395.06496 -0.014904641 -0.045961871 0.0049490759 -0.0037011268 -395.06496 0 Loop time of 0.823326 on 1 procs for 873 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.063253181 -395.064956685 -395.064956685 Force two-norm initial, final = 0.372781 6.46882e-05 Force max component initial, final = 0.34258 5.52198e-05 Final line search alpha, max atom move = 1 5.52198e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70259 | 0.70259 | 0.70259 | 0.0 | 85.34 Neigh | 0.031205 | 0.031205 | 0.031205 | 0.0 | 3.79 Comm | 0.02315 | 0.02315 | 0.02315 | 0.0 | 2.81 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.10 Other | | 0.06535 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 430766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430766 -395.09472 -395.09472 -83.888993 -5.6944204 -35.14707 -210.82549 -395.09472 0 430800 -395.09548 -395.09548 -0.37625042 -4.1590544 4.0901863 -1.0598831 -395.09548 0 430900 -395.09554 -395.09554 -0.66329071 -0.49739239 -0.89647486 -0.59600489 -395.09554 0 431000 -395.09554 -395.09554 -0.09041556 -0.19989334 -0.052701358 -0.018651981 -395.09554 0 431100 -395.09554 -395.09554 -0.1047223 -0.1440113 -0.16464744 -0.0055081449 -395.09554 0 431200 -395.09554 -395.09554 -0.0524101 -0.31678007 0.074719757 0.084830015 -395.09554 0 431227 -395.09554 -395.09554 0.04875595 0.066595023 -0.0027203088 0.082393136 -395.09554 0 Loop time of 0.456895 on 1 procs for 461 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094723137 -395.095537896 -395.095537896 Force two-norm initial, final = 0.267752 0.000153946 Force max component initial, final = 0.253288 9.89966e-05 Final line search alpha, max atom move = 1 9.89966e-05 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38558 | 0.38558 | 0.38558 | 0.0 | 84.39 Neigh | 0.019823 | 0.019823 | 0.019823 | 0.0 | 4.34 Comm | 0.013137 | 0.013137 | 0.013137 | 0.0 | 2.88 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.03 Modify | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.10 Other | | 0.03779 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 431227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431227 -395.11547 -395.11547 -49.91724 76.506094 -69.535677 -156.72214 -395.11547 0 431300 -395.1159 -395.1159 -9.2407623 -9.1085776 -17.509309 -1.1044005 -395.1159 0 431400 -395.11591 -395.11591 -0.53156232 0.77867576 -1.3695827 -1.00378 -395.11591 0 431500 -395.11591 -395.11591 -0.37232387 -0.7208179 -0.12503248 -0.27112122 -395.11591 0 431600 -395.11591 -395.11591 0.064845357 0.021252282 0.30578312 -0.13249933 -395.11591 0 431700 -395.11591 -395.11591 0.0023939367 -0.015088 0.0064039911 0.015865819 -395.11591 0 431800 -395.11591 -395.11591 0.0027669548 0.0055998163 0.0027777556 -7.6707586e-05 -395.11591 0 431900 -395.11591 -395.11591 0.00067542356 0.0016107673 0.00064164461 -0.00022614121 -395.11591 0 432000 -395.11591 -395.11591 -5.7721412e-05 0.00024016436 -0.00032371044 -8.9618155e-05 -395.11591 0 432100 -395.11591 -395.11591 -0.0001146565 -0.00014747639 -0.00013858291 -5.7910202e-05 -395.11591 0 432200 -395.11591 -395.11591 -3.650512e-05 -6.7459035e-06 3.3625649e-05 -0.00013639511 -395.11591 0 432300 -395.11591 -395.11591 -5.5467846e-07 -2.4703677e-07 -7.8742458e-07 -6.2957403e-07 -395.11591 0 432400 -395.11591 -395.11591 4.7540886e-09 1.4298759e-09 5.2041308e-09 7.6282592e-09 -395.11591 0 432500 -395.11591 -395.11591 -1.5461518e-09 -3.73565e-09 -2.6507706e-09 1.7479651e-09 -395.11591 0 432582 -395.11591 -395.11591 -1.5512158e-10 -4.6252323e-10 2.5707895e-10 -2.5992046e-10 -395.11591 0 Loop time of 1.28989 on 1 procs for 1355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115470974 -395.115913892 -395.115913892 Force two-norm initial, final = 0.23164 1.50749e-12 Force max component initial, final = 0.188256 5.55415e-13 Final line search alpha, max atom move = 1 5.55415e-13 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1174 | 1.1174 | 1.1174 | 0.0 | 86.63 Neigh | 0.029578 | 0.029578 | 0.029578 | 0.0 | 2.29 Comm | 0.035402 | 0.035402 | 0.035402 | 0.0 | 2.74 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.02 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.10 Other | | 0.106 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 70 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 : 432582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432582 -395.12409 -395.12409 20.348488 217.58511 -74.840244 -81.699403 -395.12409 0 432600 -395.12423 -395.12423 -6.59561 2.5254186 -5.9866017 -16.325647 -395.12423 0 432700 -395.12426 -395.12426 -1.0864562 -0.31846943 -1.7744203 -1.1664791 -395.12426 0 432800 -395.12426 -395.12426 0.82015931 1.0590138 0.79983644 0.60162771 -395.12426 0 432900 -395.12426 -395.12426 -0.25765349 -0.6736622 -0.44329521 0.34399693 -395.12426 0 433000 -395.12426 -395.12426 0.1320027 0.11669782 0.17021586 0.10909442 -395.12426 0 433100 -395.12426 -395.12426 0.030840742 0.038165461 0.028327587 0.026029177 -395.12426 0 433200 -395.12426 -395.12426 0.019959228 -0.00015078297 0.083703566 -0.0236751 -395.12426 0 433300 -395.12426 -395.12426 -0.058551643 -0.078698891 -0.013048854 -0.083907185 -395.12426 0 433370 -395.12426 -395.12426 -0.016571915 -0.013883758 0.019639993 -0.055471979 -395.12426 0 Loop time of 1.42677 on 1 procs for 788 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.124092035 -395.124259388 -395.124259388 Force two-norm initial, final = 0.294297 7.35242e-05 Force max component initial, final = 0.261335 6.66353e-05 Final line search alpha, max atom move = 1 6.66353e-05 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.204 | 1.204 | 1.204 | 0.0 | 84.39 Neigh | 0.029019 | 0.029019 | 0.029019 | 0.0 | 2.03 Comm | 0.04629 | 0.04629 | 0.04629 | 0.0 | 3.24 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.016004 | 0.016004 | 0.016004 | 0.0 | 1.12 Other | | 0.1313 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 Neighbor list builds = 66 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 : 433370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433370 -395.12202 -395.12202 58.930902 256.40624 -70.323964 -9.2895721 -395.12202 0 433400 -395.12209 -395.12209 -1.5427853 -0.40170485 -3.5297284 -0.69692266 -395.12209 0 433500 -395.12209 -395.12209 0.16906996 -0.11500667 0.16964404 0.4525725 -395.12209 0 433600 -395.12209 -395.12209 -0.12497742 0.04131452 0.12932773 -0.54557452 -395.12209 0 433700 -395.12209 -395.12209 -0.047190988 -0.058627912 -0.060081432 -0.022863619 -395.12209 0 433800 -395.12209 -395.12209 0.050447019 0.040076383 0.073667174 0.037597501 -395.12209 0 433900 -395.12209 -395.12209 -0.044010108 -0.01836636 -0.042419877 -0.071244087 -395.12209 0 434000 -395.12209 -395.12209 0.052630338 0.041846667 0.066874163 0.049170185 -395.12209 0 434100 -395.12209 -395.12209 -0.00028475786 -0.0015988635 -0.00091192328 0.0016565132 -395.12209 0 434200 -395.12209 -395.12209 -4.4424451e-05 -2.3675396e-05 -6.1299163e-05 -4.8298793e-05 -395.12209 0 434300 -395.12209 -395.12209 -6.9156945e-06 -3.0387243e-05 -2.4095418e-05 3.3735577e-05 -395.12209 0 434400 -395.12209 -395.12209 -9.0056064e-08 4.942198e-07 3.1622901e-07 -1.080617e-06 -395.12209 0 434487 -395.12209 -395.12209 2.4203516e-09 -1.8378956e-09 4.1993499e-10 8.6790155e-09 -395.12209 0 Loop time of 1.32884 on 1 procs for 1117 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122016688 -395.12208969 -395.12208969 Force two-norm initial, final = 0.319662 3.40924e-11 Force max component initial, final = 0.307958 1.04257e-11 Final line search alpha, max atom move = 1 1.04257e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1409 | 1.1409 | 1.1409 | 0.0 | 85.86 Neigh | 0.022179 | 0.022179 | 0.022179 | 0.0 | 1.67 Comm | 0.027478 | 0.027478 | 0.027478 | 0.0 | 2.07 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.010894 | 0.010894 | 0.010894 | 0.0 | 0.82 Other | | 0.1271 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434487 -395.11288 -395.11288 59.682865 195.33927 -68.574825 52.284149 -395.11288 0 434500 -395.11303 -395.11303 -13.138564 -18.805015 -3.5602129 -17.050465 -395.11303 0 434600 -395.11305 -395.11305 -0.85524875 -1.1178501 -1.5206172 0.072720998 -395.11305 0 434700 -395.11305 -395.11305 -0.73515705 -0.91881054 0.16756657 -1.4542272 -395.11305 0 434800 -395.11305 -395.11305 -0.68810943 0.15781468 -1.3359772 -0.88616572 -395.11305 0 434900 -395.11305 -395.11305 -0.16499979 -0.13124956 0.038584005 -0.40233381 -395.11305 0 435000 -395.11305 -395.11305 0.012224195 0.0001267561 0.019030059 0.01751577 -395.11305 0 435100 -395.11305 -395.11305 0.0026898289 0.0021568378 0.0012572771 0.0046553717 -395.11305 0 435200 -395.11305 -395.11305 0.00069509861 0.00074524042 0.00074612212 0.0005939333 -395.11305 0 435300 -395.11305 -395.11305 6.2698877e-06 5.823904e-06 7.5514824e-06 5.4342768e-06 -395.11305 0 435400 -395.11305 -395.11305 5.7518854e-08 -4.0099173e-07 8.6236051e-08 4.8731224e-07 -395.11305 0 435500 -395.11305 -395.11305 1.189327e-10 -2.9532626e-09 1.9509627e-09 1.359098e-09 -395.11305 0 435569 -395.11305 -395.11305 1.7321106e-09 3.8315332e-09 2.9821672e-09 -1.6173687e-09 -395.11305 0 Loop time of 1.91726 on 1 procs for 1082 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112884833 -395.113052904 -395.113052904 Force two-norm initial, final = 0.258508 6.22651e-12 Force max component initial, final = 0.234632 4.60159e-12 Final line search alpha, max atom move = 1 4.60159e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6299 | 1.6299 | 1.6299 | 0.0 | 85.01 Neigh | 0.020445 | 0.020445 | 0.020445 | 0.0 | 1.07 Comm | 0.056873 | 0.056873 | 0.056873 | 0.0 | 2.97 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0011413 | 0.0011413 | 0.0011413 | 0.0 | 0.06 Other | | 0.2087 | | | 10.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 435569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435569 -395.09901 -395.09901 48.44762 108.49135 -63.974389 100.8259 -395.09901 0 435600 -395.09936 -395.09936 -29.619029 -35.550682 -23.800867 -29.50554 -395.09936 0 435700 -395.09938 -395.09938 -0.40564359 0.017058779 -2.2202805 0.98629098 -395.09938 0 435800 -395.09938 -395.09938 -0.45801212 -0.86512641 -0.30108433 -0.20782563 -395.09938 0 435900 -395.09938 -395.09938 -0.18160315 -0.15590928 -0.24753258 -0.1413676 -395.09938 0 436000 -395.09938 -395.09938 0.0015270113 -0.00064182421 0.0020609204 0.0031619376 -395.09938 0 436069 -395.09938 -395.09938 -0.00091151193 -0.0018911696 -0.0012160905 0.00037272436 -395.09938 0 Loop time of 0.516558 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 = -395.09901174 -395.099377782 -395.099377782 Force two-norm initial, final = 0.201109 3.51904e-06 Force max component initial, final = 0.130331 2.27184e-06 Final line search alpha, max atom move = 1 2.27184e-06 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43643 | 0.43643 | 0.43643 | 0.0 | 84.49 Neigh | 0.023486 | 0.023486 | 0.023486 | 0.0 | 4.55 Comm | 0.014399 | 0.014399 | 0.014399 | 0.0 | 2.79 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.09 Other | | 0.04163 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 52 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 : 436069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436069 -395.07908 -395.07908 18.696093 -5.2668546 -57.010405 118.36554 -395.07908 0 436100 -395.07953 -395.07953 -35.875492 -65.068357 -37.662111 -4.8960085 -395.07953 0 436200 -395.07955 -395.07955 2.1388907 3.9578674 0.15115153 2.3076532 -395.07955 0 436300 -395.07955 -395.07955 0.024050496 0.020675225 -0.0030880269 0.054564289 -395.07955 0 436400 -395.07955 -395.07955 -0.0022962964 0.020150287 -0.025602956 -0.0014362205 -395.07955 0 436500 -395.07955 -395.07955 -0.010001699 -0.012258547 -0.011268127 -0.006478423 -395.07955 0 436600 -395.07955 -395.07955 -0.0056289599 -0.0033373953 -0.0069749346 -0.0065745498 -395.07955 0 436700 -395.07955 -395.07955 -0.0046319319 -0.0084321867 -0.0020814382 -0.0033821709 -395.07955 0 436800 -395.07955 -395.07955 -6.9360357e-05 2.4665915e-05 -0.00020047957 -3.2267414e-05 -395.07955 0 436900 -395.07955 -395.07955 -4.8291227e-07 8.3828068e-07 -3.0792892e-06 7.9227172e-07 -395.07955 0 437000 -395.07955 -395.07955 2.2064393e-07 2.8438921e-07 1.274335e-07 2.5010908e-07 -395.07955 0 437100 -395.07955 -395.07955 -4.6700579e-09 3.7417646e-10 -1.0930601e-08 -3.4537498e-09 -395.07955 0 437200 -395.07955 -395.07955 2.6736376e-09 2.7130509e-09 2.407326e-09 2.9005359e-09 -395.07955 0 437203 -395.07955 -395.07955 6.0307346e-10 4.4354168e-10 1.0884836e-09 2.7719504e-10 -395.07955 0 Loop time of 1.47602 on 1 procs for 1134 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.079078818 -395.079552204 -395.079552204 Force two-norm initial, final = 0.171073 1.81807e-12 Force max component initial, final = 0.142208 1.3079e-12 Final line search alpha, max atom move = 1 1.3079e-12 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3098 | 1.3098 | 1.3098 | 0.0 | 88.74 Neigh | 0.016739 | 0.016739 | 0.016739 | 0.0 | 1.13 Comm | 0.032395 | 0.032395 | 0.032395 | 0.0 | 2.19 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.09 Other | | 0.1154 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 437203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437203 -395.0493 -395.0493 -39.890018 -169.42846 -58.116668 107.87508 -395.0493 0 437300 -395.04977 -395.04977 -0.11784897 -0.10812205 0.054546443 -0.2999713 -395.04977 0 437400 -395.04978 -395.04978 0.060334256 0.050431213 0.074618504 0.055953049 -395.04978 0 437500 -395.04978 -395.04978 0.027804491 0.069021038 -0.0023961083 0.016788544 -395.04978 0 437600 -395.04978 -395.04978 0.0023639228 -0.0017585161 0.010080845 -0.0012305608 -395.04978 0 437700 -395.04978 -395.04978 0.0032284815 0.0001003362 -0.0049673016 0.01455241 -395.04978 0 437800 -395.04978 -395.04978 0.016542359 0.016877635 0.0092208587 0.023528583 -395.04978 0 437900 -395.04978 -395.04978 0.00067700692 0.0011950549 0.0016492069 -0.0008132411 -395.04978 0 438000 -395.04978 -395.04978 7.8662905e-05 1.4857394e-05 4.3762704e-05 0.00017736862 -395.04978 0 438100 -395.04978 -395.04978 7.5339803e-05 -9.6610594e-05 0.0001259166 0.0001967134 -395.04978 0 438200 -395.04978 -395.04978 1.0412548e-05 -3.5876282e-05 -3.1724316e-06 7.0286359e-05 -395.04978 0 438300 -395.04978 -395.04978 1.1542939e-05 9.0742171e-06 9.6347715e-06 1.5919828e-05 -395.04978 0 438400 -395.04978 -395.04978 -1.2104526e-09 -1.6882452e-08 6.1010213e-09 7.1500728e-09 -395.04978 0 438454 -395.04978 -395.04978 7.7102272e-10 1.3226115e-09 8.0902446e-10 1.8143217e-10 -395.04978 0 Loop time of 1.7234 on 1 procs for 1251 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.049298399 -395.049776192 -395.049776192 Force two-norm initial, final = 0.260209 2.20548e-12 Force max component initial, final = 0.20357 1.58948e-12 Final line search alpha, max atom move = 1 1.58948e-12 Iterations, force evaluations = 1251 2501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5215 | 1.5215 | 1.5215 | 0.0 | 88.28 Neigh | 0.015425 | 0.015425 | 0.015425 | 0.0 | 0.90 Comm | 0.047054 | 0.047054 | 0.047054 | 0.0 | 2.73 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0013549 | 0.0013549 | 0.0013549 | 0.0 | 0.08 Other | | 0.1378 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 438454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438454 -395.00779 -395.00779 -47.167074 -239.7933 -55.347281 153.63936 -395.00779 0 438500 -395.00859 -395.00859 -5.0070494 -4.3285122 -6.1894619 -4.503174 -395.00859 0 438600 -395.00861 -395.00861 -0.15382943 -0.60450935 -0.13367179 0.27669283 -395.00861 0 438700 -395.00861 -395.00861 -0.024769223 -0.023121963 0.017095011 -0.068280717 -395.00861 0 438800 -395.00861 -395.00861 -0.018735366 -0.024840832 -0.0019941211 -0.029371144 -395.00861 0 438900 -395.00861 -395.00861 0.0057419585 0.0039286357 -0.00055989294 0.013857133 -395.00861 0 439000 -395.00861 -395.00861 0.011019191 0.0075713307 0.010795165 0.014691078 -395.00861 0 439100 -395.00861 -395.00861 5.4467167e-05 0.0001047408 6.7846965e-05 -9.1862602e-06 -395.00861 0 439200 -395.00861 -395.00861 4.8892208e-09 -9.8535387e-07 -4.5855452e-06 5.5855668e-06 -395.00861 0 439300 -395.00861 -395.00861 -4.0004945e-09 7.7789245e-09 -2.5203918e-08 5.42351e-09 -395.00861 0 439400 -395.00861 -395.00861 -1.4640739e-08 -2.8719557e-08 8.4502569e-09 -2.3652917e-08 -395.00861 0 439476 -395.00861 -395.00861 -5.4000571e-09 -1.0167107e-08 -3.2117125e-09 -2.8213518e-09 -395.00861 0 Loop time of 1.3408 on 1 procs for 1022 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.007787193 -395.008607885 -395.008607885 Force two-norm initial, final = 0.359049 1.37774e-11 Force max component initial, final = 0.288106 1.22194e-11 Final line search alpha, max atom move = 1 1.22194e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1905 | 1.1905 | 1.1905 | 0.0 | 88.79 Neigh | 0.016878 | 0.016878 | 0.016878 | 0.0 | 1.26 Comm | 0.028267 | 0.028267 | 0.028267 | 0.0 | 2.11 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.0010695 | 0.0010695 | 0.0010695 | 0.0 | 0.08 Other | | 0.1039 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 439476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439476 -394.95929 -394.95929 50.208846 -118.24636 -32.504169 301.37706 -394.95929 0 439500 -394.96135 -394.96135 -6.9161183 -1.2987938 -2.4395983 -17.009963 -394.96135 0 439600 -394.9615 -394.9615 -7.2789338 -5.8890368 -7.5089477 -8.438817 -394.9615 0 439700 -394.9615 -394.9615 0.029784645 -0.073597987 -0.080093867 0.24304579 -394.9615 0 439800 -394.9615 -394.9615 -0.0024418716 0.0031691001 -0.0071376802 -0.0033570348 -394.9615 0 439900 -394.9615 -394.9615 0.0002813274 0.0027277523 0.0014893598 -0.0033731299 -394.9615 0 440000 -394.9615 -394.9615 5.9461306e-07 -8.3992333e-05 -3.2547396e-06 8.9030912e-05 -394.9615 0 440100 -394.9615 -394.9615 4.8403533e-05 2.3942773e-05 4.5021605e-05 7.624622e-05 -394.9615 0 440200 -394.9615 -394.9615 -5.4239809e-09 5.3372149e-08 3.550191e-08 -1.05146e-07 -394.9615 0 440300 -394.9615 -394.9615 -3.9417126e-08 -3.7341348e-08 -3.8129594e-08 -4.2780436e-08 -394.9615 0 440365 -394.9615 -394.9615 -1.3788925e-09 2.8686909e-09 1.0581887e-09 -8.0635572e-09 -394.9615 0 Loop time of 1.22581 on 1 procs for 889 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.959292246 -394.96150468 -394.96150468 Force two-norm initial, final = 0.413429 1.1451e-11 Force max component initial, final = 0.362089 9.68604e-12 Final line search alpha, max atom move = 1 9.68604e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0808 | 1.0808 | 1.0808 | 0.0 | 88.17 Neigh | 0.026314 | 0.026314 | 0.026314 | 0.0 | 2.15 Comm | 0.025913 | 0.025913 | 0.025913 | 0.0 | 2.11 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.08 Other | | 0.09161 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 58 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 : 440365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440365 -394.91382 -394.91382 113.0372 -16.947317 -15.41181 371.47072 -394.91382 0 440400 -394.9165 -394.9165 50.529497 87.458827 18.816347 45.313317 -394.9165 0 440500 -394.91666 -394.91666 -1.6927401 -2.6445851 -2.115181 -0.31845433 -394.91666 0 440600 -394.91666 -394.91666 -0.36160034 -0.25897401 -0.32544148 -0.50038551 -394.91666 0 440700 -394.91666 -394.91666 -0.073580531 0.098591395 0.19701634 -0.51634933 -394.91666 0 440800 -394.91667 -394.91667 0.12733047 -0.14897713 0.31943961 0.21152893 -394.91667 0 440900 -394.91667 -394.91667 0.046231571 0.019373913 -0.0016189183 0.12093972 -394.91667 0 441000 -394.91667 -394.91667 0.046619668 0.041546432 0.11338212 -0.01506955 -394.91667 0 441100 -394.91667 -394.91667 0.011557505 0.087964564 -0.049573509 -0.0037185398 -394.91667 0 441165 -394.91667 -394.91667 0.015514934 0.084624553 -0.0087858046 -0.029293946 -394.91667 0 Loop time of 1.0391 on 1 procs for 800 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.913818746 -394.916665152 -394.916665152 Force two-norm initial, final = 0.472808 0.00011533 Force max component initial, final = 0.446376 0.000101726 Final line search alpha, max atom move = 1 0.000101726 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87559 | 0.87559 | 0.87559 | 0.0 | 84.26 Neigh | 0.032521 | 0.032521 | 0.032521 | 0.0 | 3.13 Comm | 0.022883 | 0.022883 | 0.022883 | 0.0 | 2.20 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.09 Other | | 0.107 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 70 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 : 441165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441165 -394.87275 -394.87275 101.11443 -4.6918395 -17.882055 325.91718 -394.87275 0 441200 -394.87468 -394.87468 -19.886672 -55.894744 -24.53032 20.765048 -394.87468 0 441300 -394.87478 -394.87478 -1.4725324 -1.6717057 -0.32418481 -2.4217068 -394.87478 0 441400 -394.87478 -394.87478 0.10534321 0.13144945 0.18318227 0.0013979194 -394.87478 0 441500 -394.87478 -394.87478 0.020081103 0.034558432 -0.012170565 0.037855441 -394.87478 0 441600 -394.87478 -394.87478 -0.00023330294 -0.00020743882 -7.2122693e-05 -0.00042034732 -394.87478 0 441700 -394.87478 -394.87478 -1.1505943e-06 -1.8797431e-06 8.5587727e-06 -1.0130813e-05 -394.87478 0 441800 -394.87478 -394.87478 -6.0488678e-07 6.6837823e-07 -1.3229226e-06 -1.160116e-06 -394.87478 0 441900 -394.87478 -394.87478 -4.7236288e-08 -5.0617081e-08 -4.8161934e-08 -4.2929849e-08 -394.87478 0 442000 -394.87478 -394.87478 -4.225574e-10 -8.3559615e-10 1.6061616e-10 -5.926922e-10 -394.87478 0 442058 -394.87478 -394.87478 -1.3336206e-10 1.7994146e-09 -2.1960126e-09 -3.4882091e-12 -394.87478 0 Loop time of 1.15436 on 1 procs for 893 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.87274935 -394.874781157 -394.874781157 Force two-norm initial, final = 0.413541 3.44385e-12 Force max component initial, final = 0.391733 2.64006e-12 Final line search alpha, max atom move = 1 2.64006e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0056 | 1.0056 | 1.0056 | 0.0 | 87.12 Neigh | 0.031513 | 0.031513 | 0.031513 | 0.0 | 2.73 Comm | 0.037952 | 0.037952 | 0.037952 | 0.0 | 3.29 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.09 Other | | 0.07805 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 442058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442058 -394.83409 -394.83409 102.51801 7.7533852 -17.445433 317.24609 -394.83409 0 442100 -394.83573 -394.83573 -58.099028 -61.848025 -56.701232 -55.747826 -394.83573 0 442200 -394.83579 -394.83579 7.6232297 2.9654831 10.742414 9.1617924 -394.83579 0 442300 -394.83579 -394.83579 -0.20449628 -0.12578308 -0.19265941 -0.29504636 -394.83579 0 442400 -394.83579 -394.83579 -0.37889099 -0.48612085 -0.52445299 -0.12609912 -394.83579 0 442500 -394.83579 -394.83579 -0.0033897321 -0.0064215437 0.003290407 -0.0070380595 -394.83579 0 442600 -394.83579 -394.83579 -0.0027432971 -0.0056150653 -0.00031898376 -0.0022958423 -394.83579 0 442700 -394.83579 -394.83579 -0.0010682294 -0.0016477104 -0.00028488865 -0.0012720892 -394.83579 0 442800 -394.83579 -394.83579 4.942964e-06 0.00015596018 4.4910947e-05 -0.00018604224 -394.83579 0 442900 -394.83579 -394.83579 1.505417e-06 1.098453e-07 3.1684174e-06 1.2379883e-06 -394.83579 0 443000 -394.83579 -394.83579 6.7855559e-09 -1.3956927e-08 2.3356326e-08 1.0957269e-08 -394.83579 0 443100 -394.83579 -394.83579 1.1324161e-08 7.4586234e-09 1.0957229e-08 1.5556629e-08 -394.83579 0 443133 -394.83579 -394.83579 3.6009652e-09 4.5728916e-09 1.8284094e-09 4.4015948e-09 -394.83579 0 Loop time of 1.64191 on 1 procs for 1075 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.834086623 -394.835788807 -394.835788807 Force two-norm initial, final = 0.399558 8.05353e-12 Force max component initial, final = 0.381389 5.4989e-12 Final line search alpha, max atom move = 1 5.4989e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4667 | 1.4667 | 1.4667 | 0.0 | 89.33 Neigh | 0.036329 | 0.036329 | 0.036329 | 0.0 | 2.21 Comm | 0.030752 | 0.030752 | 0.030752 | 0.0 | 1.87 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.07 Other | | 0.1067 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 443133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443133 -394.79966 -394.79966 114.07926 38.456555 -13.084127 316.86534 -394.79966 0 443200 -394.80112 -394.80112 -24.498577 -11.82484 -17.09305 -44.577842 -394.80112 0 443300 -394.80116 -394.80116 -2.4272471 -2.1274438 -5.603038 0.44874065 -394.80116 0 443400 -394.80116 -394.80116 -0.45861259 -0.62073754 -0.77841757 0.02331733 -394.80116 0 443500 -394.80116 -394.80116 -0.010816758 0.030008587 -0.035053408 -0.027405452 -394.80116 0 443600 -394.80116 -394.80116 -0.089456663 -0.089958326 -0.083749984 -0.094661678 -394.80116 0 443700 -394.80116 -394.80116 -0.00021985737 -0.00086496271 -0.00092251585 0.0011279065 -394.80116 0 443800 -394.80116 -394.80116 1.6812195e-05 2.2806007e-05 -1.2056318e-05 3.9686897e-05 -394.80116 0 443900 -394.80116 -394.80116 -7.2704039e-09 3.0724494e-08 -9.7314056e-08 4.477835e-08 -394.80116 0 443972 -394.80116 -394.80116 3.7091547e-09 5.490999e-09 4.4955698e-09 1.1408954e-09 -394.80116 0 Loop time of 1.08491 on 1 procs for 839 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.799658041 -394.801159498 -394.801159498 Force two-norm initial, final = 0.398436 1.69763e-11 Force max component initial, final = 0.381008 6.60402e-12 Final line search alpha, max atom move = 1 6.60402e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94955 | 0.94955 | 0.94955 | 0.0 | 87.52 Neigh | 0.027171 | 0.027171 | 0.027171 | 0.0 | 2.50 Comm | 0.023559 | 0.023559 | 0.023559 | 0.0 | 2.17 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.08 Other | | 0.08361 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 67 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 : 443972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443972 -394.77132 -394.77132 121.81688 73.435355 -7.4445588 299.45984 -394.77132 0 444000 -394.7724 -394.7724 14.678629 40.669898 22.941063 -19.575074 -394.7724 0 444100 -394.77253 -394.77253 -0.59780998 -1.3517401 1.7618726 -2.2035625 -394.77253 0 444200 -394.77253 -394.77253 -0.23865224 -0.61964275 -0.0058233951 -0.090490588 -394.77253 0 444300 -394.77253 -394.77253 -0.015083312 -0.011540568 -0.025429619 -0.0082797492 -394.77253 0 444351 -394.77253 -394.77253 -0.021930311 -0.031625043 -0.01821587 -0.01595002 -394.77253 0 Loop time of 0.856932 on 1 procs for 379 steps with 116 atoms 48.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.771316997 -394.772533187 -394.772533187 Force two-norm initial, final = 0.381989 4.84556e-05 Force max component initial, final = 0.360156 3.80418e-05 Final line search alpha, max atom move = 1 3.80418e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74016 | 0.74016 | 0.74016 | 0.0 | 86.37 Neigh | 0.041492 | 0.041492 | 0.041492 | 0.0 | 4.84 Comm | 0.012113 | 0.012113 | 0.012113 | 0.0 | 1.41 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.05 Other | | 0.06264 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 62 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 : 444351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444351 -394.75045 -394.75045 117.81539 95.881117 -2.2268522 259.7919 -394.75045 0 444400 -394.75124 -394.75124 2.071863 3.5861909 1.6361539e-05 2.6293818 -394.75124 0 444500 -394.75127 -394.75127 1.8276397 1.7364149 1.6760856 2.0704187 -394.75127 0 444600 -394.75127 -394.75127 0.089770017 0.017209834 -0.90522393 1.1573241 -394.75127 0 444700 -394.75127 -394.75127 0.02419283 0.070479633 0.016728878 -0.014630019 -394.75127 0 444800 -394.75127 -394.75127 0.030088888 0.018973422 0.041217192 0.03007605 -394.75127 0 444900 -394.75127 -394.75127 -0.023226521 -0.03585115 -0.013501115 -0.020327298 -394.75127 0 445000 -394.75127 -394.75127 -0.0023812854 -0.0090911587 -0.0043740435 0.0063213459 -394.75127 0 445100 -394.75127 -394.75127 7.3914036e-06 0.011095084 0.00063475099 -0.011707661 -394.75127 0 445200 -394.75127 -394.75127 6.9529548e-05 0.00030455874 -0.00040223116 0.00030626106 -394.75127 0 445300 -394.75127 -394.75127 -2.4066492e-07 2.8366053e-05 -9.1486605e-06 -1.9939387e-05 -394.75127 0 445400 -394.75127 -394.75127 6.8433743e-08 4.4705286e-07 -9.2886815e-07 6.8711652e-07 -394.75127 0 445500 -394.75127 -394.75127 1.5175944e-09 7.2954758e-09 -1.1352176e-08 8.6094833e-09 -394.75127 0 445600 -394.75127 -394.75127 1.3139356e-09 -9.2759719e-10 6.7973557e-09 -1.9279516e-09 -394.75127 0 445617 -394.75127 -394.75127 5.6921483e-10 -7.5339393e-10 1.2620968e-09 1.1989416e-09 -394.75127 0 Loop time of 2.01491 on 1 procs for 1266 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.750449719 -394.751273862 -394.751273862 Force two-norm initial, final = 0.340551 2.76427e-12 Force max component initial, final = 0.312518 1.51872e-12 Final line search alpha, max atom move = 1 1.51872e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7345 | 1.7345 | 1.7345 | 0.0 | 86.08 Neigh | 0.059887 | 0.059887 | 0.059887 | 0.0 | 2.97 Comm | 0.036188 | 0.036188 | 0.036188 | 0.0 | 1.80 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.01 Modify | 0.0014322 | 0.0014322 | 0.0014322 | 0.0 | 0.07 Other | | 0.1826 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 50 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 : 445617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445617 -394.73784 -394.73784 94.143254 88.300004 -0.20806506 194.33782 -394.73784 0 445700 -394.73823 -394.73823 4.1030106 0.046047744 7.8854348 4.3775493 -394.73823 0 445800 -394.73824 -394.73824 -0.36539502 -0.019001652 -0.21450544 -0.86267797 -394.73824 0 445900 -394.73824 -394.73824 -0.50591781 -1.0688094 -0.12271901 -0.32622501 -394.73824 0 446000 -394.73824 -394.73824 0.016868992 -0.54290073 0.26373604 0.32977167 -394.73824 0 446100 -394.73824 -394.73824 -0.026769093 -0.026926151 0.0027645063 -0.056145634 -394.73824 0 446200 -394.73824 -394.73824 -0.010833744 -0.012711218 -0.013860992 -0.005929023 -394.73824 0 446300 -394.73824 -394.73824 0.014475451 0.012014622 0.0076416961 0.023770035 -394.73824 0 446400 -394.73824 -394.73824 -0.0021901005 -0.0025901038 -0.0017380216 -0.002242176 -394.73824 0 446500 -394.73824 -394.73824 2.763311e-07 2.4907601e-07 -1.0501875e-06 1.6301048e-06 -394.73824 0 446600 -394.73824 -394.73824 2.7101774e-08 3.5360975e-08 2.100376e-08 2.4940588e-08 -394.73824 0 446685 -394.73824 -394.73824 1.2268277e-09 -2.6635792e-10 2.3592795e-09 1.5875615e-09 -394.73824 0 Loop time of 1.63139 on 1 procs for 1068 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.737844138 -394.738235604 -394.738235604 Force two-norm initial, final = 0.260659 4.19426e-12 Force max component initial, final = 0.23383 2.83942e-12 Final line search alpha, max atom move = 1 2.83942e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4126 | 1.4126 | 1.4126 | 0.0 | 86.59 Neigh | 0.018786 | 0.018786 | 0.018786 | 0.0 | 1.15 Comm | 0.028853 | 0.028853 | 0.028853 | 0.0 | 1.77 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0011148 | 0.0011148 | 0.0011148 | 0.0 | 0.07 Other | | 0.1699 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 44 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 : 446685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446685 -394.73339 -394.73339 46.48685 41.729191 -3.1919924 100.92335 -394.73339 0 446700 -394.73344 -394.73344 0.60513802 -8.2537094 4.3284544 5.7406691 -394.73344 0 446800 -394.73346 -394.73346 -0.78285302 0.010097273 -0.90681617 -1.4518402 -394.73346 0 446900 -394.73347 -394.73347 -1.1416274 0.081569351 -2.4276125 -1.0788391 -394.73347 0 447000 -394.73347 -394.73347 -0.7288335 -0.10262896 -0.90577244 -1.1780991 -394.73347 0 447100 -394.73347 -394.73347 -0.33893117 -0.43419181 -0.017754876 -0.56484682 -394.73347 0 447200 -394.73347 -394.73347 0.12042072 -0.065477542 0.31038515 0.11635456 -394.73347 0 447300 -394.73347 -394.73347 0.077366588 0.011361907 0.15701108 0.063726776 -394.73347 0 447400 -394.73347 -394.73347 -0.00020999565 0.0016425225 -0.0023666338 9.4124328e-05 -394.73347 0 447500 -394.73347 -394.73347 -0.00011880358 -0.00012529029 -0.00010579998 -0.00012532046 -394.73347 0 447600 -394.73347 -394.73347 -1.3821566e-07 -1.1672346e-07 -2.210355e-07 -7.6888016e-08 -394.73347 0 447700 -394.73347 -394.73347 -6.8599512e-10 -4.6659612e-10 1.7026899e-09 -3.2940792e-09 -394.73347 0 447714 -394.73347 -394.73347 -6.0926434e-10 -3.9829533e-10 -2.383605e-09 9.541073e-10 -394.73347 0 Loop time of 1.82939 on 1 procs for 1029 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.733389322 -394.733466535 -394.733466535 Force two-norm initial, final = 0.132486 1.00914e-11 Force max component initial, final = 0.121452 2.86882e-12 Final line search alpha, max atom move = 1 2.86882e-12 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5783 | 1.5783 | 1.5783 | 0.0 | 86.28 Neigh | 0.012527 | 0.012527 | 0.012527 | 0.0 | 0.68 Comm | 0.078693 | 0.078693 | 0.078693 | 0.0 | 4.30 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.0011358 | 0.0011358 | 0.0011358 | 0.0 | 0.06 Other | | 0.1585 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 26 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 : 447714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447714 -394.73671 -394.73671 -6.0940155 -14.952779 -4.0783009 0.7490333 -394.73671 0 447800 -394.73676 -394.73676 0.21975694 0.27208746 0.27442257 0.1127608 -394.73676 0 447900 -394.73676 -394.73676 -0.33513543 0.04569559 -0.5027744 -0.54832747 -394.73676 0 448000 -394.73676 -394.73676 -0.16589146 0.1109042 -0.40453559 -0.20404299 -394.73676 0 448100 -394.73676 -394.73676 0.0035388409 0.024039516 -0.044541441 0.031118448 -394.73676 0 448200 -394.73676 -394.73676 0.0019549218 0.0041708798 0.0049610691 -0.0032671836 -394.73676 0 448300 -394.73676 -394.73676 0.0089635724 0.0063473271 0.012966485 0.0075769049 -394.73676 0 448400 -394.73676 -394.73676 0.0027779932 -0.0059581112 0.021786681 -0.00749459 -394.73676 0 448500 -394.73676 -394.73676 -0.00022629861 0.00090900055 -0.002791261 0.0012033646 -394.73676 0 448600 -394.73676 -394.73676 -2.1865487e-07 2.30142e-06 -6.583806e-07 -2.299004e-06 -394.73676 0 448700 -394.73676 -394.73676 -1.7668365e-08 -8.023794e-08 -5.1213716e-08 7.8446561e-08 -394.73676 0 448793 -394.73676 -394.73676 3.4395988e-09 -2.9163392e-08 -2.8640805e-08 6.8122994e-08 -394.73676 0 Loop time of 1.50615 on 1 procs for 1079 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.73670645 -394.736762058 -394.736762058 Force two-norm initial, final = 0.030142 9.60743e-11 Force max component initial, final = 0.0179957 8.19833e-11 Final line search alpha, max atom move = 1 8.19833e-11 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3071 | 1.3071 | 1.3071 | 0.0 | 86.78 Neigh | 0.006299 | 0.006299 | 0.006299 | 0.0 | 0.42 Comm | 0.031755 | 0.031755 | 0.031755 | 0.0 | 2.11 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.08 Other | | 0.1595 | | | 10.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 448793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448793 -394.74789 -394.74789 -44.288552 -48.34615 2.90259 -87.422095 -394.74789 0 448800 -394.74812 -394.74812 -10.263969 -12.067206 -11.640473 -7.0842282 -394.74812 0 448900 -394.7482 -394.7482 0.78460303 -0.37432635 1.4161648 1.3119706 -394.7482 0 449000 -394.7482 -394.7482 -0.45070203 -0.7940325 0.034336874 -0.59241047 -394.7482 0 449100 -394.7482 -394.7482 -0.18599506 -0.43957368 0.0216923 -0.14010379 -394.7482 0 449200 -394.7482 -394.7482 -0.022329077 -0.037035608 0.0016266531 -0.031578277 -394.7482 0 449300 -394.7482 -394.7482 -0.014127912 -0.007688826 -0.016122328 -0.018572582 -394.7482 0 449392 -394.7482 -394.7482 -0.00097267738 -0.0011324516 0.01086562 -0.0126512 -394.7482 0 Loop time of 0.88209 on 1 procs for 599 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.747890053 -394.748197056 -394.748197056 Force two-norm initial, final = 0.130067 2.34447e-05 Force max component initial, final = 0.10521 1.52249e-05 Final line search alpha, max atom move = 1 1.52249e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73377 | 0.73377 | 0.73377 | 0.0 | 83.19 Neigh | 0.044303 | 0.044303 | 0.044303 | 0.0 | 5.02 Comm | 0.033816 | 0.033816 | 0.033816 | 0.0 | 3.83 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.07 Other | | 0.06941 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 449392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449392 -394.76717 -394.76717 -65.510939 -51.131262 15.439981 -160.84154 -394.76717 0 449400 -394.76768 -394.76768 -61.144281 -66.560376 -61.666188 -55.20628 -394.76768 0 449500 -394.76787 -394.76787 5.562985 7.9141394 2.4868035 6.2880121 -394.76787 0 449600 -394.76787 -394.76787 0.23561035 0.61444179 -0.13366235 0.22605162 -394.76787 0 449700 -394.76787 -394.76787 0.30731793 0.25870294 0.044584824 0.61866602 -394.76787 0 449800 -394.76787 -394.76787 0.053270962 0.0016293599 0.093289157 0.064894369 -394.76787 0 449900 -394.76787 -394.76787 0.022233098 0.0088675928 0.015809287 0.042022414 -394.76787 0 450000 -394.76787 -394.76787 0.0013977955 -0.000802289 -0.0025506152 0.0075462906 -394.76787 0 450100 -394.76787 -394.76787 5.5079262e-06 0.00023152038 -0.00039636674 0.00018137014 -394.76787 0 450200 -394.76787 -394.76787 1.331572e-08 -7.6365187e-07 2.5144766e-07 5.5215137e-07 -394.76787 0 450300 -394.76787 -394.76787 3.6210527e-08 -9.2450187e-08 2.0598391e-08 1.8048338e-07 -394.76787 0 450400 -394.76787 -394.76787 -7.3991429e-09 -3.3521667e-09 -1.1515811e-08 -7.3294511e-09 -394.76787 0 450473 -394.76787 -394.76787 4.0438891e-10 -3.112983e-10 1.9141286e-09 -3.8966354e-10 -394.76787 0 Loop time of 2.05154 on 1 procs for 1081 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.767173717 -394.767873852 -394.767873852 Force two-norm initial, final = 0.215988 2.46482e-12 Force max component initial, final = 0.193547 2.30284e-12 Final line search alpha, max atom move = 1 2.30284e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7273 | 1.7273 | 1.7273 | 0.0 | 84.19 Neigh | 0.070919 | 0.070919 | 0.070919 | 0.0 | 3.46 Comm | 0.071301 | 0.071301 | 0.071301 | 0.0 | 3.48 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.05 Other | | 0.1807 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 450473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450473 -394.79465 -394.79465 -76.77633 -35.145381 26.045996 -221.22961 -394.79465 0 450500 -394.79567 -394.79567 -44.328749 -11.228483 -77.637796 -44.119968 -394.79567 0 450600 -394.79578 -394.79578 0.39196326 1.9794341 1.5682029 -2.3717472 -394.79578 0 450700 -394.79578 -394.79578 0.50827675 0.46354307 0.37964819 0.68163897 -394.79578 0 450800 -394.79578 -394.79578 -0.10418423 -0.27727404 -0.47409439 0.43881574 -394.79578 0 450900 -394.79578 -394.79578 0.015982823 0.0078360621 -0.054532453 0.09464486 -394.79578 0 451000 -394.79578 -394.79578 -0.0017198117 0.0036750375 0.0027897377 -0.01162421 -394.79578 0 451041 -394.79578 -394.79578 0.019790468 0.018811814 0.023508478 0.017051113 -394.79578 0 Loop time of 0.848156 on 1 procs for 568 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.794651409 -394.795777922 -394.795777922 Force two-norm initial, final = 0.285175 4.22941e-05 Force max component initial, final = 0.266171 2.82765e-05 Final line search alpha, max atom move = 1 2.82765e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7513 | 0.7513 | 0.7513 | 0.0 | 88.58 Neigh | 0.01083 | 0.01083 | 0.01083 | 0.0 | 1.28 Comm | 0.014278 | 0.014278 | 0.014278 | 0.0 | 1.68 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.07 Other | | 0.07105 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 451041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451041 -394.83015 -394.83015 -87.923593 -18.940074 29.377215 -274.20792 -394.83015 0 451100 -394.83166 -394.83166 4.1168293 6.9872227 1.6495101 3.7137552 -394.83166 0 451200 -394.83171 -394.83171 -0.11474011 -0.51281593 -0.25153543 0.42013102 -394.83171 0 451300 -394.83172 -394.83172 0.30016508 0.48382676 0.43397415 -0.017305657 -394.83172 0 451400 -394.83172 -394.83172 -0.31566041 0.75237065 0.24909892 -1.9484508 -394.83172 0 451500 -394.83172 -394.83172 -0.014085995 -0.020131516 0.036493055 -0.058619526 -394.83172 0 451600 -394.83172 -394.83172 -0.03743053 -0.043559356 -0.066512189 -0.0022200462 -394.83172 0 451700 -394.83172 -394.83172 -0.018275151 -0.017355472 0.003970459 -0.04144044 -394.83172 0 451800 -394.83172 -394.83172 0.0083441272 0.010988368 0.0051420061 0.0089020076 -394.83172 0 451900 -394.83172 -394.83172 0.0040943331 0.0029019055 0.010507053 -0.0011259589 -394.83172 0 452000 -394.83172 -394.83172 0.00044293711 4.7788535e-06 0.00042278653 0.00090124594 -394.83172 0 452100 -394.83172 -394.83172 4.9737507e-05 0.00011938945 0.00012371748 -9.3894413e-05 -394.83172 0 452187 -394.83172 -394.83172 1.089617e-06 1.8531113e-06 -8.5513518e-07 2.2708748e-06 -394.83172 0 Loop time of 1.26458 on 1 procs for 1146 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -394.830150759 -394.831715493 -394.831715493 Force two-norm initial, final = 0.347605 6.84596e-09 Force max component initial, final = 0.329848 2.73192e-09 Final line search alpha, max atom move = 0.5 1.36596e-09 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0955 | 1.0955 | 1.0955 | 0.0 | 86.63 Neigh | 0.026307 | 0.026307 | 0.026307 | 0.0 | 2.08 Comm | 0.030124 | 0.030124 | 0.030124 | 0.0 | 2.38 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.02 Modify | 0.0011191 | 0.0011191 | 0.0011191 | 0.0 | 0.09 Other | | 0.1112 | | | 8.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 452187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452187 -394.87331 -394.87331 -106.01823 -13.632344 23.930714 -328.35305 -394.87331 0 452200 -394.875 -394.875 4.4355568 18.854744 0.44168462 -5.9897584 -394.875 0 452300 -394.87539 -394.87539 -4.9775269 -2.9869742 -2.2442383 -9.7013683 -394.87539 0 452400 -394.87541 -394.87541 0.0050004423 -0.075522123 0.037492593 0.053030856 -394.87541 0 452500 -394.87541 -394.87541 0.092923275 0.17071989 0.05664469 0.051405246 -394.87541 0 452600 -394.87541 -394.87541 0.0080016495 0.013615323 0.00029013855 0.010099487 -394.87541 0 452700 -394.87541 -394.87541 0.0044351661 0.0036268429 0.0033007606 0.0063778948 -394.87541 0 452800 -394.87541 -394.87541 0.0010977389 0.0011880809 0.0010418128 0.0010633231 -394.87541 0 452900 -394.87541 -394.87541 0.0003632607 -7.495521e-05 -0.0002770101 0.0014417474 -394.87541 0 453000 -394.87541 -394.87541 4.3943332e-08 2.4195312e-09 8.8718515e-08 4.069195e-08 -394.87541 0 453100 -394.87541 -394.87541 3.3483027e-08 -3.444256e-09 3.378372e-08 7.0109616e-08 -394.87541 0 453200 -394.87541 -394.87541 4.923111e-09 5.1883088e-09 5.0906308e-09 4.4903933e-09 -394.87541 0 453300 -394.87541 -394.87541 -1.8326693e-09 -2.1726202e-09 -1.5015971e-09 -1.8237908e-09 -394.87541 0 453364 -394.87541 -394.87541 -8.655219e-10 -5.4625492e-10 -1.0696034e-09 -9.8070738e-10 -394.87541 0 Loop time of 1.48542 on 1 procs for 1177 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.873305161 -394.875413795 -394.875413795 Force two-norm initial, final = 0.412581 2.28538e-12 Force max component initial, final = 0.394892 1.2859e-12 Final line search alpha, max atom move = 1 1.2859e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2967 | 1.2967 | 1.2967 | 0.0 | 87.30 Neigh | 0.031265 | 0.031265 | 0.031265 | 0.0 | 2.10 Comm | 0.030438 | 0.030438 | 0.030438 | 0.0 | 2.05 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.08 Other | | 0.1256 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 453364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453364 -394.92435 -394.92435 -129.51347 -4.7255917 13.546521 -397.36135 -394.92435 0 453400 -394.92711 -394.92711 3.9842608 70.964303 -25.380807 -33.630713 -394.92711 0 453500 -394.92741 -394.92741 -1.6702553 -3.4875442 0.35530581 -1.8785274 -394.92741 0 453600 -394.92743 -394.92743 -0.96731144 -2.2162205 -0.74311934 0.057405546 -394.92743 0 453700 -394.92743 -394.92743 0.32146282 0.27219579 0.25059898 0.4415937 -394.92743 0 453800 -394.92743 -394.92743 0.10514176 0.044488737 0.32936631 -0.058429756 -394.92743 0 453900 -394.92743 -394.92743 0.024203008 0.017637181 0.024717328 0.030254516 -394.92743 0 454000 -394.92743 -394.92743 0.018410083 0.025369014 0.017933403 0.011927833 -394.92743 0 454100 -394.92743 -394.92743 0.036470316 0.029682408 0.040270529 0.03945801 -394.92743 0 454200 -394.92743 -394.92743 0.0006455336 -0.00042361738 -0.0020622414 0.0044224596 -394.92743 0 454300 -394.92743 -394.92743 -2.2667148e-05 0.0022461996 0.0011995277 -0.0035137288 -394.92743 0 454400 -394.92743 -394.92743 -0.0039994117 -0.0097710836 -0.0040653608 0.0018382092 -394.92743 0 454500 -394.92743 -394.92743 8.7767187e-05 6.2702681e-05 7.0409856e-05 0.00013018902 -394.92743 0 454542 -394.92743 -394.92743 1.5845538e-05 0.00027895427 3.3440458e-05 -0.00026485811 -394.92743 0 Loop time of 1.63881 on 1 procs for 1178 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.924348945 -394.927432851 -394.927432851 Force two-norm initial, final = 0.49644 4.65393e-07 Force max component initial, final = 0.477756 3.35254e-07 Final line search alpha, max atom move = 1 3.35254e-07 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4426 | 1.4426 | 1.4426 | 0.0 | 88.03 Neigh | 0.044594 | 0.044594 | 0.044594 | 0.0 | 2.72 Comm | 0.031681 | 0.031681 | 0.031681 | 0.0 | 1.93 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.07 Other | | 0.1186 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 110 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 : 454542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454542 -394.98494 -394.98494 -129.96988 46.882041 10.113682 -446.90537 -394.98494 0 454600 -394.98838 -394.98838 7.9422166 20.84786 1.438366 1.5404238 -394.98838 0 454700 -394.98853 -394.98853 0.6017083 -2.4776451 3.2141849 1.0685851 -394.98853 0 454800 -394.98853 -394.98853 0.26921185 0.6120654 -0.49305489 0.68862505 -394.98853 0 454900 -394.98853 -394.98853 0.15070999 0.38405913 -0.051020182 0.11909103 -394.98853 0 455000 -394.98853 -394.98853 -0.030683962 -0.047321534 -0.018720667 -0.026009685 -394.98853 0 455100 -394.98853 -394.98853 0.0071824266 0.0085361524 0.0065028431 0.0065082842 -394.98853 0 455200 -394.98853 -394.98853 -0.00070972363 -0.004840972 0.0040188305 -0.0013070295 -394.98853 0 455300 -394.98853 -394.98853 0.00016448068 -9.9589573e-05 0.00052292862 7.010298e-05 -394.98853 0 455400 -394.98853 -394.98853 5.31187e-08 9.1289903e-08 5.6820479e-08 1.1245719e-08 -394.98853 0 455500 -394.98853 -394.98853 -4.8146919e-10 2.7252341e-10 -1.3745461e-09 -3.423849e-10 -394.98853 0 455600 -394.98853 -394.98853 1.1147597e-09 4.2283629e-09 2.3938957e-09 -3.2779794e-09 -394.98853 0 Loop time of 1.41784 on 1 procs for 1058 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.98494399 -394.988533575 -394.988533575 Force two-norm initial, final = 0.560316 7.09039e-12 Force max component initial, final = 0.537142 5.07963e-12 Final line search alpha, max atom move = 1 5.07963e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1616 | 1.1616 | 1.1616 | 0.0 | 81.93 Neigh | 0.064987 | 0.064987 | 0.064987 | 0.0 | 4.58 Comm | 0.060063 | 0.060063 | 0.060063 | 0.0 | 4.24 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0017517 | 0.0017517 | 0.0017517 | 0.0 | 0.12 Other | | 0.1293 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 455600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455600 -395.04904 -395.04904 -25.558926 201.30742 36.837179 -314.82138 -395.04904 0 455700 -395.05064 -395.05064 -0.98363398 -1.6088657 -1.3018724 -0.040163831 -395.05064 0 455800 -395.05066 -395.05066 -0.67770799 -1.7376112 -0.051130807 -0.24438199 -395.05066 0 455900 -395.05067 -395.05067 -1.1010627 -0.23520028 -2.7709749 -0.29701286 -395.05067 0 456000 -395.05067 -395.05067 -0.069105282 -0.42817697 0.048890571 0.17197055 -395.05067 0 456100 -395.05067 -395.05067 0.092376266 0.084876895 0.076875592 0.11537631 -395.05067 0 456200 -395.05067 -395.05067 0.0096782405 0.055520712 -0.025744628 -0.00074136259 -395.05067 0 456300 -395.05067 -395.05067 0.028701247 0.023887465 0.037548096 0.02466818 -395.05067 0 456400 -395.05067 -395.05067 0.0011758851 -0.00025568085 0.0076808987 -0.0038975626 -395.05067 0 456500 -395.05067 -395.05067 0.00012617897 0.00031448822 -0.00014721 0.00021125868 -395.05067 0 456600 -395.05067 -395.05067 6.5776446e-05 0.0002236471 5.7612724e-05 -8.3930488e-05 -395.05067 0 456700 -395.05067 -395.05067 1.8022567e-06 -6.6150851e-06 9.2570057e-06 2.7648496e-06 -395.05067 0 456794 -395.05067 -395.05067 2.7355946e-09 -1.4086945e-09 1.1607679e-09 8.4547105e-09 -395.05067 0 Loop time of 1.69329 on 1 procs for 1194 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.049041426 -395.050666287 -395.050666287 Force two-norm initial, final = 0.463486 2.20058e-11 Force max component initial, final = 0.378269 1.0162e-11 Final line search alpha, max atom move = 1 1.0162e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.503 | 1.503 | 1.503 | 0.0 | 88.76 Neigh | 0.032568 | 0.032568 | 0.032568 | 0.0 | 1.92 Comm | 0.034538 | 0.034538 | 0.034538 | 0.0 | 2.04 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0013101 | 0.0013101 | 0.0013101 | 0.0 | 0.08 Other | | 0.1217 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 456794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456794 -395.10374 -395.10374 8.5622308 203.3615 49.285938 -226.96075 -395.10374 0 456800 -395.10436 -395.10436 -29.354544 -26.947046 -19.138313 -41.978274 -395.10436 0 456900 -395.10459 -395.10459 -0.54201993 0.81857946 0.8092047 -3.2538439 -395.10459 0 457000 -395.10459 -395.10459 0.23456275 0.3317878 0.17738002 0.19452042 -395.10459 0 457100 -395.10459 -395.10459 -0.044954963 -0.091566819 -0.034458532 -0.0088395397 -395.10459 0 457200 -395.10459 -395.10459 0.42335114 0.41827851 0.45115694 0.40061797 -395.10459 0 457300 -395.10459 -395.10459 0.030790872 -0.036802167 0.051064071 0.078110712 -395.10459 0 457400 -395.10459 -395.10459 0.016971377 0.02267063 -0.010981725 0.039225226 -395.10459 0 457500 -395.10459 -395.10459 0.0011097458 0.00068188807 0.0032753567 -0.00062800726 -395.10459 0 457600 -395.10459 -395.10459 0.0024262486 -0.0027047125 0.0117137 -0.0017302421 -395.10459 0 457700 -395.10459 -395.10459 0.008002242 0.013608433 0.0061572453 0.0042410474 -395.10459 0 457800 -395.10459 -395.10459 0.00031202295 0.00029635172 0.00038042673 0.00025929039 -395.10459 0 457900 -395.10459 -395.10459 7.7042637e-05 1.4926701e-05 0.00012371131 9.2489903e-05 -395.10459 0 458000 -395.10459 -395.10459 -1.9215243e-08 -1.1215428e-07 1.9495371e-07 -1.4044515e-07 -395.10459 0 458100 -395.10459 -395.10459 1.9082003e-10 7.782653e-10 -4.2951393e-09 4.0893341e-09 -395.10459 0 458146 -395.10459 -395.10459 4.3157395e-09 2.6310706e-09 6.0154742e-09 4.3006737e-09 -395.10459 0 Loop time of 1.79829 on 1 procs for 1352 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103741692 -395.104593125 -395.104593125 Force two-norm initial, final = 0.378568 9.45301e-12 Force max component initial, final = 0.272677 7.22707e-12 Final line search alpha, max atom move = 1 7.22707e-12 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5669 | 1.5669 | 1.5669 | 0.0 | 87.13 Neigh | 0.03465 | 0.03465 | 0.03465 | 0.0 | 1.93 Comm | 0.05539 | 0.05539 | 0.05539 | 0.0 | 3.08 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.02 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.08 Other | | 0.1395 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 46 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 : 458146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458146 -395.14837 -395.14837 -38.165741 57.228064 47.871456 -219.59674 -395.14837 0 458200 -395.14913 -395.14913 -5.8171016 -6.7917783 -6.6013455 -4.058181 -395.14913 0 458300 -395.14917 -395.14917 0.68010286 0.48500355 1.6313951 -0.07609002 -395.14917 0 458400 -395.14917 -395.14917 -0.17809077 0.25727029 0.0034549967 -0.79499759 -395.14917 0 458500 -395.14917 -395.14917 0.13341232 0.25657613 0.17493447 -0.03127364 -395.14917 0 458600 -395.14917 -395.14917 0.058443825 0.15824521 0.10745671 -0.090370441 -395.14917 0 458685 -395.14917 -395.14917 -0.0057315117 0.0082308416 -0.014896911 -0.010528466 -395.14917 0 Loop time of 0.933175 on 1 procs for 539 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.148372734 -395.14917025 -395.14917025 Force two-norm initial, final = 0.287867 3.12691e-05 Force max component initial, final = 0.263826 1.78943e-05 Final line search alpha, max atom move = 1 1.78943e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81014 | 0.81014 | 0.81014 | 0.0 | 86.82 Neigh | 0.046345 | 0.046345 | 0.046345 | 0.0 | 4.97 Comm | 0.031364 | 0.031364 | 0.031364 | 0.0 | 3.36 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.06 Other | | 0.04463 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 458685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458685 -395.18609 -395.18609 -71.65972 -61.458006 51.031166 -204.55232 -395.18609 0 458700 -395.18661 -395.18661 -14.037939 -22.637319 6.3176496 -25.794147 -395.18661 0 458800 -395.18677 -395.18677 -4.4925816 -3.5668076 -5.1572653 -4.7536719 -395.18677 0 458900 -395.18678 -395.18678 -1.1473486 0.95429019 -3.6243616 -0.77197422 -395.18678 0 459000 -395.18678 -395.18678 0.14344555 0.26200383 -0.028565087 0.19689792 -395.18678 0 459100 -395.18678 -395.18678 -0.025714213 -0.011699028 -0.018953517 -0.046490094 -395.18678 0 459200 -395.18678 -395.18678 0.08236681 -0.027361126 0.1997587 0.074702855 -395.18678 0 459300 -395.18678 -395.18678 -4.1326668e-05 -0.0018659062 0.0040382057 -0.0022962796 -395.18678 0 459400 -395.18678 -395.18678 -2.277326e-06 -1.9061659e-05 -1.1013227e-05 2.3242908e-05 -395.18678 0 459500 -395.18678 -395.18678 2.7409183e-09 2.6920478e-08 -1.8662298e-08 -3.5425044e-11 -395.18678 0 459600 -395.18678 -395.18678 -2.7416968e-09 -2.2015705e-09 -3.0926729e-09 -2.9308471e-09 -395.18678 0 459700 -395.18678 -395.18678 -7.0605675e-10 -3.6346424e-10 -1.3294059e-09 -4.2530015e-10 -395.18678 0 459774 -395.18678 -395.18678 -1.5751275e-10 -4.8004718e-10 -3.7353237e-10 3.810413e-10 -395.18678 0 Loop time of 1.48505 on 1 procs for 1089 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.186093225 -395.186776624 -395.186776624 Force two-norm initial, final = 0.271596 1.14893e-12 Force max component initial, final = 0.245726 5.76611e-13 Final line search alpha, max atom move = 1 5.76611e-13 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2749 | 1.2749 | 1.2749 | 0.0 | 85.85 Neigh | 0.039901 | 0.039901 | 0.039901 | 0.0 | 2.69 Comm | 0.029299 | 0.029299 | 0.029299 | 0.0 | 1.97 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.07 Other | | 0.1396 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 459774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459774 -395.21784 -395.21784 -86.244862 -151.49359 53.200347 -160.44135 -395.21784 0 459800 -395.21817 -395.21817 -18.811971 -53.221479 -5.6000006 2.3855658 -395.21817 0 459900 -395.21822 -395.21822 -0.80753685 -3.473516 -0.71920652 1.7701119 -395.21822 0 460000 -395.21822 -395.21822 1.1255413 0.54063533 0.74407289 2.0919158 -395.21822 0 460100 -395.21822 -395.21822 0.67662218 0.25507473 0.4116682 1.3631236 -395.21822 0 460200 -395.21822 -395.21822 0.24100008 0.57931692 0.18091801 -0.037234673 -395.21822 0 460300 -395.21822 -395.21822 -0.019512586 -0.068845254 0.021116992 -0.010809494 -395.21822 0 460400 -395.21822 -395.21822 -0.0002158768 -0.001032392 -0.0021330176 0.0025177792 -395.21822 0 460500 -395.21822 -395.21822 -3.0113214e-05 0.0001682086 2.2356342e-05 -0.00028090459 -395.21822 0 460600 -395.21822 -395.21822 6.2442904e-08 -2.2274465e-08 3.6431586e-08 1.7317159e-07 -395.21822 0 460700 -395.21822 -395.21822 3.5212778e-08 3.6641354e-08 4.7292573e-08 2.1704405e-08 -395.21822 0 460744 -395.21822 -395.21822 8.3815485e-09 7.5535394e-09 8.7230338e-09 8.8680725e-09 -395.21822 0 Loop time of 1.28566 on 1 procs for 970 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.217844514 -395.218220303 -395.218220303 Force two-norm initial, final = 0.276456 1.75204e-11 Force max component initial, final = 0.192708 1.06517e-11 Final line search alpha, max atom move = 1 1.06517e-11 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 85.85 Neigh | 0.053123 | 0.053123 | 0.053123 | 0.0 | 4.13 Comm | 0.040346 | 0.040346 | 0.040346 | 0.0 | 3.14 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00084066 | 0.00084066 | 0.00084066 | 0.0 | 0.07 Other | | 0.08737 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 460744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460744 -395.24041 -395.24041 -85.42455 -220.96711 55.159231 -90.465773 -395.24041 0 460800 -395.24052 -395.24052 17.142501 25.331041 16.687533 9.4089293 -395.24052 0 460900 -395.24053 -395.24053 2.0281539 1.6395216 2.8249606 1.6199795 -395.24053 0 461000 -395.24053 -395.24053 0.057644555 0.18577556 -0.16243149 0.1495896 -395.24053 0 461100 -395.24053 -395.24053 -0.030855219 -0.039124979 -0.026458943 -0.026981735 -395.24053 0 461200 -395.24053 -395.24053 -0.021015035 -0.020076936 -0.020212161 -0.022756007 -395.24053 0 461205 -395.24053 -395.24053 0.00062092658 -0.00093556718 0.0010922361 0.0017061108 -395.24053 0 Loop time of 0.611128 on 1 procs for 461 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240413741 -395.240527982 -395.240527982 Force two-norm initial, final = 0.294908 9.13405e-06 Force max component initial, final = 0.265369 2.12601e-06 Final line search alpha, max atom move = 1 2.12601e-06 Iterations, force evaluations = 461 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51072 | 0.51072 | 0.51072 | 0.0 | 83.57 Neigh | 0.0045526 | 0.0045526 | 0.0045526 | 0.0 | 0.74 Comm | 0.055722 | 0.055722 | 0.055722 | 0.0 | 9.12 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.07 Other | | 0.03959 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 461205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461205 -395.24872 -395.24872 -50.270318 -216.50891 62.909964 2.7879921 -395.24872 0 461300 -395.24881 -395.24881 -0.5382805 0.14046982 -1.2641501 -0.49116123 -395.24881 0 461400 -395.24882 -395.24882 -0.73118903 -0.69474152 -0.32832444 -1.1705011 -395.24882 0 461500 -395.24882 -395.24882 -0.45588788 -0.559629 -0.16562656 -0.64240808 -395.24882 0 461600 -395.24882 -395.24882 0.25426036 0.72549971 0.063246974 -0.025965601 -395.24882 0 461700 -395.24882 -395.24882 -0.1589887 -0.079088531 -0.24045077 -0.1574268 -395.24882 0 461800 -395.24882 -395.24882 -0.07348829 -0.093390301 -0.10763474 -0.019439829 -395.24882 0 461900 -395.24882 -395.24882 -0.10815519 -0.17849917 -0.040074599 -0.1058918 -395.24882 0 462000 -395.24882 -395.24882 -0.0077846366 -0.0044936703 -0.01362019 -0.0052400496 -395.24882 0 462100 -395.24882 -395.24882 -0.017949527 -0.018626052 -0.011998301 -0.02322423 -395.24882 0 462200 -395.24882 -395.24882 0.01691646 0.024208498 0.012823478 0.013717405 -395.24882 0 462300 -395.24882 -395.24882 0.0040617851 0.0028388782 0.0040394547 0.0053070223 -395.24882 0 462400 -395.24882 -395.24882 0.00066471985 0.00054343242 0.00048411542 0.00096661172 -395.24882 0 462500 -395.24882 -395.24882 -2.8950169e-07 3.6589915e-06 -5.2331731e-06 7.056765e-07 -395.24882 0 462600 -395.24882 -395.24882 -3.2281558e-06 -1.9958235e-06 -2.2578535e-06 -5.4307904e-06 -395.24882 0 462700 -395.24882 -395.24882 -1.9869956e-09 -3.655868e-09 2.082633e-09 -4.3877519e-09 -395.24882 0 462800 -395.24882 -395.24882 9.8265625e-10 2.3857179e-09 8.6563894e-10 -3.0338807e-10 -395.24882 0 462823 -395.24882 -395.24882 -2.1886898e-10 -7.8245417e-10 8.8763601e-10 -7.6178879e-10 -395.24882 0 Loop time of 1.78395 on 1 procs for 1618 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.248720803 -395.248815602 -395.248815602 Force two-norm initial, final = 0.27172 2.10975e-12 Force max component initial, final = 0.259985 1.06561e-12 Final line search alpha, max atom move = 1 1.06561e-12 Iterations, force evaluations = 1618 3236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5906 | 1.5906 | 1.5906 | 0.0 | 89.16 Neigh | 0.0041564 | 0.0041564 | 0.0041564 | 0.0 | 0.23 Comm | 0.039997 | 0.039997 | 0.039997 | 0.0 | 2.24 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.02 Modify | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.09 Other | | 0.1473 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 462823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462823 -395.23938 -395.23938 26.21671 -93.817066 64.128754 108.33844 -395.23938 0 462900 -395.23969 -395.23969 3.5960517 3.5727729 3.3432983 3.8720839 -395.23969 0 463000 -395.23969 -395.23969 -0.099313648 -0.22692895 -0.049634495 -0.021377499 -395.23969 0 463100 -395.23969 -395.23969 -0.039551777 -0.025051669 -0.025206153 -0.068397509 -395.23969 0 463200 -395.23969 -395.23969 -0.00089114179 0.00076616399 0.00036233189 -0.0038019212 -395.23969 0 463300 -395.23969 -395.23969 -0.0035515555 -0.0043506352 0.00056964161 -0.006873673 -395.23969 0 463400 -395.23969 -395.23969 -0.0038854574 -0.0039303474 -0.0010553836 -0.0066706413 -395.23969 0 463500 -395.23969 -395.23969 -0.00075017551 -0.00089131693 -0.00023162522 -0.0011275844 -395.23969 0 463600 -395.23969 -395.23969 -2.8691875e-07 -2.9961438e-07 -3.0238928e-07 -2.5875258e-07 -395.23969 0 463700 -395.23969 -395.23969 -2.4503355e-08 2.6165221e-08 -1.0453303e-07 4.8577435e-09 -395.23969 0 463713 -395.23969 -395.23969 1.4418458e-08 9.7417907e-09 3.2494229e-08 1.0193543e-09 -395.23969 0 Loop time of 1.0687 on 1 procs for 890 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.239376575 -395.239688351 -395.239688351 Force two-norm initial, final = 0.196374 4.24526e-11 Force max component initial, final = 0.130085 3.90139e-11 Final line search alpha, max atom move = 1 3.90139e-11 Iterations, force evaluations = 890 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94235 | 0.94235 | 0.94235 | 0.0 | 88.18 Neigh | 0.02295 | 0.02295 | 0.02295 | 0.0 | 2.15 Comm | 0.022124 | 0.022124 | 0.022124 | 0.0 | 2.07 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.02 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.08 Other | | 0.08028 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 463713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463713 -395.19582 -395.19582 139.0929 94.440783 49.080198 273.75771 -395.19582 0 463800 -395.1967 -395.1967 -3.1873335 -5.3503237 -1.5384349 -2.6732417 -395.1967 0 463900 -395.19671 -395.19671 -0.049648079 -0.0021134303 -0.039837365 -0.10699344 -395.19671 0 464000 -395.19671 -395.19671 -0.069149254 -0.078899729 -0.036472309 -0.092075725 -395.19671 0 464100 -395.19671 -395.19671 -0.030430293 0.029633433 -0.035574412 -0.085349901 -395.19671 0 464200 -395.19671 -395.19671 -0.0044503771 0.0036225681 -0.0020446724 -0.014929027 -395.19671 0 464300 -395.19671 -395.19671 -9.1781475e-05 4.4970075e-05 -3.4095607e-05 -0.00028621889 -395.19671 0 464400 -395.19671 -395.19671 -0.00078975648 -0.00078743241 -0.0011353132 -0.00044652384 -395.19671 0 464500 -395.19671 -395.19671 8.1738799e-10 5.2081516e-10 3.0646943e-09 -1.1333455e-09 -395.19671 0 464600 -395.19671 -395.19671 -7.8712741e-10 -7.8490888e-10 9.9771472e-10 -2.5741881e-09 -395.19671 0 464654 -395.19671 -395.19671 5.9512486e-09 8.021953e-09 8.1939819e-09 1.637811e-09 -395.19671 0 Loop time of 1.62993 on 1 procs for 941 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.195817527 -395.196708804 -395.196708804 Force two-norm initial, final = 0.363021 1.40956e-11 Force max component initial, final = 0.328721 9.84104e-12 Final line search alpha, max atom move = 1 9.84104e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 89.51 Neigh | 0.029452 | 0.029452 | 0.029452 | 0.0 | 1.81 Comm | 0.039354 | 0.039354 | 0.039354 | 0.0 | 2.41 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.06 Other | | 0.101 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 38 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 : 464654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464654 -395.1667 -395.1667 59.27832 -31.699797 11.803731 197.73103 -395.1667 0 464700 -395.16738 -395.16738 5.9806836 -0.99213106 -0.38382198 19.318004 -395.16738 0 464800 -395.1674 -395.1674 -1.7095607 -1.9952238 -1.3096781 -1.8237803 -395.1674 0 464900 -395.1674 -395.1674 0.081816069 0.1658658 -0.040432903 0.12001531 -395.1674 0 465000 -395.1674 -395.1674 0.069730648 0.025878709 0.090761569 0.092551665 -395.1674 0 465100 -395.1674 -395.1674 0.017698175 0.015570673 0.016368501 0.02115535 -395.1674 0 465200 -395.1674 -395.1674 0.011235845 0.027554103 -0.01385502 0.020008453 -395.1674 0 465300 -395.1674 -395.1674 0.0076482089 0.0041531794 -0.0017667731 0.02055822 -395.1674 0 465400 -395.1674 -395.1674 0.00027370539 -0.00065702925 0.00065929978 0.00081884563 -395.1674 0 465500 -395.1674 -395.1674 -1.5619817e-05 -0.00011139969 2.9167005e-05 3.5373233e-05 -395.1674 0 465541 -395.1674 -395.1674 0.00022702372 0.00026435913 0.00018881732 0.00022789472 -395.1674 0 Loop time of 1.15993 on 1 procs for 887 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.166695297 -395.167403662 -395.167403662 Force two-norm initial, final = 0.254585 4.7716e-07 Force max component initial, final = 0.237473 3.17553e-07 Final line search alpha, max atom move = 1 3.17553e-07 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 86.46 Neigh | 0.031852 | 0.031852 | 0.031852 | 0.0 | 2.75 Comm | 0.02327 | 0.02327 | 0.02327 | 0.0 | 2.01 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.07 Other | | 0.101 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 465541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465541 -395.12577 -395.12577 91.335386 17.991452 -31.173568 287.18827 -395.12577 0 465600 -395.1271 -395.1271 -14.479601 -21.614665 -5.2235506 -16.600589 -395.1271 0 465700 -395.12714 -395.12714 0.51585451 0.48117278 0.57830697 0.48808379 -395.12714 0 465800 -395.12714 -395.12714 0.37620756 0.14956747 0.74687248 0.23218274 -395.12714 0 465900 -395.12714 -395.12714 0.21266146 0.94780917 0.27729522 -0.58712001 -395.12714 0 466000 -395.12714 -395.12714 -0.086594806 0.14138358 -0.70937173 0.30820374 -395.12714 0 466100 -395.12714 -395.12714 -0.24811911 -0.46876061 -0.21499392 -0.0606028 -395.12714 0 466200 -395.12714 -395.12714 0.0030710095 0.018327097 -0.010714978 0.0016009102 -395.12714 0 466300 -395.12714 -395.12714 -0.012941741 -0.010583875 -0.016319167 -0.011922182 -395.12714 0 466400 -395.12714 -395.12714 -0.0084281653 -0.0053279841 -0.01324194 -0.0067145721 -395.12714 0 466500 -395.12714 -395.12714 -0.009541109 -0.007960502 -0.01188454 -0.0087782855 -395.12714 0 466580 -395.12714 -395.12714 -0.0029122027 -0.0019426649 -0.00067360639 -0.0061203369 -395.12714 0 Loop time of 1.81734 on 1 procs for 1039 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.125770019 -395.127139963 -395.127139963 Force two-norm initial, final = 0.363922 1.32999e-05 Force max component initial, final = 0.344938 7.35005e-06 Final line search alpha, max atom move = 1 7.35005e-06 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4648 | 1.4648 | 1.4648 | 0.0 | 80.60 Neigh | 0.073445 | 0.073445 | 0.073445 | 0.0 | 4.04 Comm | 0.054523 | 0.054523 | 0.054523 | 0.0 | 3.00 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 0.06 Other | | 0.2233 | | | 12.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 466580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466580 -395.0816 -395.0816 114.58381 67.669595 -67.118254 343.20008 -395.0816 0 466600 -395.08306 -395.08306 72.354939 8.9397515 110.034 98.091066 -395.08306 0 466700 -395.08339 -395.08339 -1.6843725 -2.9181872 -4.8898165 2.7548861 -395.08339 0 466800 -395.08339 -395.08339 -1.4573833 -2.3771967 -1.1316549 -0.86329825 -395.08339 0 466900 -395.08339 -395.08339 0.37577333 0.82531792 0.033560496 0.26844158 -395.08339 0 467000 -395.08339 -395.08339 -0.016587914 -0.026565376 -0.047308369 0.024110001 -395.08339 0 467100 -395.08339 -395.08339 -0.00018396672 0.0002273927 -0.00037402811 -0.00040526475 -395.08339 0 467200 -395.08339 -395.08339 -0.00011948571 -6.2444958e-05 -0.00014216982 -0.00015384236 -395.08339 0 467300 -395.08339 -395.08339 -8.0301088e-05 -6.3681263e-05 -7.2226981e-05 -0.00010499502 -395.08339 0 467400 -395.08339 -395.08339 -1.613641e-07 -1.8805672e-07 -1.1253541e-07 -1.8350016e-07 -395.08339 0 467476 -395.08339 -395.08339 6.8689385e-09 2.3726247e-08 -2.7067822e-08 2.3948391e-08 -395.08339 0 Loop time of 1.19283 on 1 procs for 896 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.081603629 -395.08339146 -395.08339146 Force two-norm initial, final = 0.444521 5.21284e-11 Force max component initial, final = 0.412272 3.25275e-11 Final line search alpha, max atom move = 1 3.25275e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99416 | 0.99416 | 0.99416 | 0.0 | 83.35 Neigh | 0.037471 | 0.037471 | 0.037471 | 0.0 | 3.14 Comm | 0.043031 | 0.043031 | 0.043031 | 0.0 | 3.61 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.08 Other | | 0.117 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 83 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 : 467476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467476 -395.03752 -395.03752 70.254742 44.33939 -92.831761 259.2566 -395.03752 0 467500 -395.03836 -395.03836 16.032445 22.866751 27.059206 -1.8286219 -395.03836 0 467600 -395.03846 -395.03846 1.3340581 1.3603791 1.0642946 1.5775005 -395.03846 0 467700 -395.03846 -395.03846 -0.0054808636 -0.046298475 -0.05030352 0.080159405 -395.03846 0 467800 -395.03846 -395.03846 0.06094334 0.065953819 0.058199674 0.058676526 -395.03846 0 467900 -395.03846 -395.03846 -0.022372207 -0.0058766864 -0.037294641 -0.023945293 -395.03846 0 468000 -395.03846 -395.03846 -0.018019976 -0.047032458 -0.0013371157 -0.0056903541 -395.03846 0 468045 -395.03846 -395.03846 0.023409045 0.027197774 0.017018232 0.026011129 -395.03846 0 Loop time of 0.696573 on 1 procs for 569 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.037523223 -395.038461045 -395.038461045 Force two-norm initial, final = 0.346085 6.02113e-05 Force max component initial, final = 0.311488 3.26789e-05 Final line search alpha, max atom move = 1 3.26789e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56327 | 0.56327 | 0.56327 | 0.0 | 80.86 Neigh | 0.053126 | 0.053126 | 0.053126 | 0.0 | 7.63 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 2.53 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.09 Other | | 0.06183 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 468045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468045 -394.99274 -394.99274 48.017069 29.459507 -92.56129 207.15299 -394.99274 0 468100 -394.99326 -394.99326 -5.5046508 -6.3640233 -4.6663854 -5.4835437 -394.99326 0 468200 -394.99328 -394.99328 0.93480991 2.682163 0.77165971 -0.64939296 -394.99328 0 468300 -394.99328 -394.99328 0.8289336 1.8990778 0.04254921 0.54517378 -394.99328 0 468400 -394.99328 -394.99328 -3.7366826 -2.9414864 -5.6404849 -2.6280765 -394.99328 0 468500 -394.99328 -394.99328 0.16310769 0.055911659 0.18450145 0.24890997 -394.99328 0 468600 -394.99328 -394.99328 -0.0019783676 0.0001459121 -0.0037927473 -0.0022882675 -394.99328 0 468700 -394.99328 -394.99328 0.0042440705 0.0052806848 0.0045971962 0.0028543304 -394.99328 0 468800 -394.99328 -394.99328 0.00010354055 0.00034713479 0.00036585779 -0.00040237092 -394.99328 0 468900 -394.99328 -394.99328 5.4020676e-08 2.4017616e-07 -1.5972211e-07 8.1607976e-08 -394.99328 0 468948 -394.99328 -394.99328 -1.1561492e-09 -9.1476933e-10 -1.687753e-09 -8.6592521e-10 -394.99328 0 Loop time of 1.3408 on 1 procs for 903 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.992738042 -394.993278527 -394.993278527 Force two-norm initial, final = 0.281983 8.30567e-12 Force max component initial, final = 0.248913 2.02852e-12 Final line search alpha, max atom move = 1 2.02852e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 86.23 Neigh | 0.017925 | 0.017925 | 0.017925 | 0.0 | 1.34 Comm | 0.035881 | 0.035881 | 0.035881 | 0.0 | 2.68 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.08 Other | | 0.1295 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 468948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468948 -394.95112 -394.95112 53.723228 30.858334 -64.1789 194.49025 -394.95112 0 469000 -394.95152 -394.95152 0.17711735 -0.15880905 -1.7005554 2.3907165 -394.95152 0 469100 -394.95154 -394.95154 0.36698723 0.018215768 0.19899809 0.88374784 -394.95154 0 469200 -394.95154 -394.95154 0.19308288 0.10653812 0.43378323 0.038927287 -394.95154 0 469300 -394.95154 -394.95154 0.052813133 0.1623212 0.032013786 -0.035895591 -394.95154 0 469400 -394.95154 -394.95154 -0.012124661 -0.0074359362 -0.012107174 -0.016830874 -394.95154 0 469500 -394.95154 -394.95154 -0.0010324684 -0.0017576796 -0.0018912458 0.00055152029 -394.95154 0 469600 -394.95154 -394.95154 -0.0089433665 -0.0089101554 -0.0058300329 -0.012089911 -394.95154 0 469700 -394.95154 -394.95154 -0.0040395696 -0.0070134127 -0.00018061301 -0.004924683 -394.95154 0 469800 -394.95154 -394.95154 0.00032024209 0.00097999757 -0.00057763639 0.0005583651 -394.95154 0 469896 -394.95154 -394.95154 6.7764269e-06 -1.4455941e-05 3.2178578e-05 2.6066436e-06 -394.95154 0 Loop time of 1.70728 on 1 procs for 948 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.951124027 -394.951537268 -394.951537268 Force two-norm initial, final = 0.254 6.74703e-08 Force max component initial, final = 0.233716 3.8678e-08 Final line search alpha, max atom move = 1 3.8678e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5064 | 1.5064 | 1.5064 | 0.0 | 88.24 Neigh | 0.027784 | 0.027784 | 0.027784 | 0.0 | 1.63 Comm | 0.05903 | 0.05903 | 0.05903 | 0.0 | 3.46 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.06 Other | | 0.1129 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 58 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 : 469896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469896 -394.91754 -394.91754 65.34242 34.448543 -29.864301 191.44302 -394.91754 0 469900 -394.91759 -394.91759 -41.727129 -100.27548 -73.902108 48.9962 -394.91759 0 470000 -394.91787 -394.91787 2.461073 2.3435611 2.723375 2.3162828 -394.91787 0 470100 -394.91787 -394.91787 0.10839162 0.089413332 0.09557668 0.14018486 -394.91787 0 470200 -394.91787 -394.91787 -0.014766402 -0.024592226 -0.0026411545 -0.017065824 -394.91787 0 470300 -394.91787 -394.91787 0.0051763318 0.0074375208 0.00072959157 0.0073618829 -394.91787 0 470400 -394.91787 -394.91787 -0.00091401735 0.0016418308 0.0019899983 -0.0063738812 -394.91787 0 470500 -394.91787 -394.91787 -0.0021788625 0.00034606407 -0.005035439 -0.0018472127 -394.91787 0 470600 -394.91787 -394.91787 -9.0256533e-05 0.00018752152 -0.0035074695 0.0030491783 -394.91787 0 470700 -394.91787 -394.91787 0.00011703145 0.00012187797 0.0001078566 0.00012135977 -394.91787 0 470800 -394.91787 -394.91787 2.3224139e-08 1.0830986e-07 -2.4166838e-08 -1.4470604e-08 -394.91787 0 470900 -394.91787 -394.91787 -7.4442863e-10 -3.4268617e-09 -1.9706334e-09 3.1642093e-09 -394.91787 0 471000 -394.91787 -394.91787 -1.1252575e-10 4.3672966e-10 -4.891139e-10 -2.8519303e-10 -394.91787 0 471100 -394.91787 -394.91787 6.0807394e-10 6.610671e-10 2.1246231e-10 9.5069242e-10 -394.91787 0 471143 -394.91787 -394.91787 1.2579837e-10 -8.2318369e-10 2.7623863e-09 -1.5618075e-09 -394.91787 0 Loop time of 1.89298 on 1 procs for 1247 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.917543678 -394.917874859 -394.917874859 Force two-norm initial, final = 0.239912 4.11095e-12 Force max component initial, final = 0.230076 3.32061e-12 Final line search alpha, max atom move = 1 3.32061e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6026 | 1.6026 | 1.6026 | 0.0 | 84.66 Neigh | 0.048725 | 0.048725 | 0.048725 | 0.0 | 2.57 Comm | 0.070423 | 0.070423 | 0.070423 | 0.0 | 3.72 Output | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.01 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.06 Other | | 0.1697 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 471143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471143 -394.89588 -394.89588 71.810153 35.664943 0.3440225 179.42149 -394.89588 0 471200 -394.89609 -394.89609 -6.2252347 -12.978213 4.9022483 -10.59974 -394.89609 0 471300 -394.89611 -394.89611 -0.035212527 0.035439341 0.042537228 -0.18361415 -394.89611 0 471400 -394.89611 -394.89611 0.0096746192 -0.072902448 0.06924886 0.032677446 -394.89611 0 471500 -394.89611 -394.89611 -0.019036215 -0.018334754 -0.025665639 -0.013108251 -394.89611 0 471600 -394.89611 -394.89611 -0.0029161931 -0.0030841964 -0.0028789386 -0.0027854442 -394.89611 0 471700 -394.89611 -394.89611 0.00062572275 0.00027633333 0.0015024612 9.8373678e-05 -394.89611 0 471800 -394.89611 -394.89611 -9.3762231e-05 -9.3993265e-05 -0.00012786406 -5.9429367e-05 -394.89611 0 471900 -394.89611 -394.89611 -2.9603719e-07 -2.4438395e-07 -2.6714012e-07 -3.7658751e-07 -394.89611 0 471978 -394.89611 -394.89611 -3.4708471e-08 -3.1565377e-08 -3.4677908e-08 -3.7882129e-08 -394.89611 0 Loop time of 1.29107 on 1 procs for 835 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.89588036 -394.896107419 -394.896107419 Force two-norm initial, final = 0.221631 7.62374e-11 Force max component initial, final = 0.215653 4.5529e-11 Final line search alpha, max atom move = 1 4.5529e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1377 | 1.1377 | 1.1377 | 0.0 | 88.12 Neigh | 0.017385 | 0.017385 | 0.017385 | 0.0 | 1.35 Comm | 0.025172 | 0.025172 | 0.025172 | 0.0 | 1.95 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.08 Other | | 0.1096 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 471978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471978 -394.88815 -394.88815 66.921584 25.889031 27.954289 146.92143 -394.88815 0 472000 -394.88823 -394.88823 7.6510314 -13.923208 -4.0740258 40.950328 -394.88823 0 472100 -394.88826 -394.88826 -1.3367422 -0.66677309 -1.5414479 -1.8020056 -394.88826 0 472200 -394.88826 -394.88826 0.35935981 0.40173682 -0.02496729 0.70130992 -394.88826 0 472300 -394.88826 -394.88826 0.023869976 0.001785265 0.12525873 -0.05543407 -394.88826 0 472400 -394.88826 -394.88826 0.038404922 0.03313955 0.03804515 0.044030065 -394.88826 0 472471 -394.88826 -394.88826 -0.0701637 -0.088159313 -0.061530249 -0.060801537 -394.88826 0 Loop time of 1.00447 on 1 procs for 493 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.888147069 -394.888263012 -394.888263012 Force two-norm initial, final = 0.18325 0.000148644 Force max component initial, final = 0.176611 0.000105986 Final line search alpha, max atom move = 1 0.000105986 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81093 | 0.81093 | 0.81093 | 0.0 | 80.73 Neigh | 0.057822 | 0.057822 | 0.057822 | 0.0 | 5.76 Comm | 0.038801 | 0.038801 | 0.038801 | 0.0 | 3.86 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.05 Other | | 0.09628 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 472471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472471 -394.89406 -394.89406 48.509615 0.47630609 54.262993 90.789548 -394.89406 0 472500 -394.89411 -394.89411 6.7491181 -11.871765 1.7899631 30.329156 -394.89411 0 472600 -394.89412 -394.89412 -0.10028147 -0.39217438 0.11018784 -0.018857882 -394.89412 0 472700 -394.89412 -394.89412 0.027267519 0.021498098 0.034491336 0.025813124 -394.89412 0 472800 -394.89412 -394.89412 -0.014740996 -0.018602985 -0.00020676489 -0.025413238 -394.89412 0 472900 -394.89412 -394.89412 -0.00010785045 0.0018684807 -0.0017677353 -0.00042429674 -394.89412 0 473000 -394.89412 -394.89412 -5.4491933e-06 4.4833801e-05 -0.00015941073 9.822935e-05 -394.89412 0 473020 -394.89412 -394.89412 9.9234952e-06 1.4818951e-05 3.1613318e-06 1.1790203e-05 -394.89412 0 Loop time of 1.09297 on 1 procs for 549 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.894056793 -394.894117396 -394.894117396 Force two-norm initial, final = 0.1289 2.47063e-08 Force max component initial, final = 0.109147 1.78174e-08 Final line search alpha, max atom move = 1 1.78174e-08 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98071 | 0.98071 | 0.98071 | 0.0 | 89.73 Neigh | 0.0081894 | 0.0081894 | 0.0081894 | 0.0 | 0.75 Comm | 0.014529 | 0.014529 | 0.014529 | 0.0 | 1.33 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.05 Other | | 0.08887 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 473020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473020 -394.91137 -394.91137 25.741906 -29.280856 80.985893 25.520681 -394.91137 0 473100 -394.91148 -394.91148 0.85841144 -0.13047588 1.4826954 1.2230148 -394.91148 0 473200 -394.91148 -394.91148 0.90468154 1.3321499 1.696585 -0.31469028 -394.91148 0 473300 -394.91148 -394.91148 0.60973693 -0.092086111 1.2606905 0.66060636 -394.91148 0 473400 -394.91148 -394.91148 -0.16234074 -0.22328537 -0.12807345 -0.13566342 -394.91148 0 473500 -394.91148 -394.91148 -0.01104989 -0.027875478 -0.05280937 0.047535178 -394.91148 0 473587 -394.91148 -394.91148 0.01029547 0.014204804 0.0064096807 0.010271924 -394.91148 0 Loop time of 0.927649 on 1 procs for 567 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.911371448 -394.911479604 -394.911479604 Force two-norm initial, final = 0.113396 2.43344e-05 Force max component initial, final = 0.0973671 1.708e-05 Final line search alpha, max atom move = 1 1.708e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80942 | 0.80942 | 0.80942 | 0.0 | 87.25 Neigh | 0.016214 | 0.016214 | 0.016214 | 0.0 | 1.75 Comm | 0.032402 | 0.032402 | 0.032402 | 0.0 | 3.49 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.07 Other | | 0.06882 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 473587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473587 -394.93667 -394.93667 9.4829832 -45.898134 109.19193 -34.844851 -394.93667 0 473600 -394.93689 -394.93689 -3.6397315 -2.9123141 -6.4207427 -1.5861377 -394.93689 0 473700 -394.93691 -394.93691 0.30668131 1.643022 0.058460205 -0.78143825 -394.93691 0 473800 -394.93691 -394.93691 0.074571616 0.27704952 0.47077412 -0.52410879 -394.93691 0 473900 -394.93691 -394.93691 0.30883375 0.30102518 0.28904236 0.33643372 -394.93691 0 474000 -394.93691 -394.93691 0.037119751 0.032037315 0.031918053 0.047403884 -394.93691 0 474100 -394.93691 -394.93691 0.0088587459 -0.003671376 0.026237726 0.0040098881 -394.93691 0 474200 -394.93691 -394.93691 0.019279998 0.023975699 0.026549189 0.0073151054 -394.93691 0 474300 -394.93691 -394.93691 0.0039747986 0.0027575557 0.010571778 -0.0014049378 -394.93691 0 474400 -394.93691 -394.93691 0.0064564642 -6.0120435e-05 0.010770475 0.0086590384 -394.93691 0 474411 -394.93691 -394.93691 -0.0064886757 -0.015187832 -0.0056323119 0.0013541164 -394.93691 0 Loop time of 1.18487 on 1 procs for 824 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.936674635 -394.936907231 -394.936907231 Force two-norm initial, final = 0.155731 1.9921e-05 Force max component initial, final = 0.13128 1.82619e-05 Final line search alpha, max atom move = 1 1.82619e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0388 | 1.0388 | 1.0388 | 0.0 | 87.68 Neigh | 0.013505 | 0.013505 | 0.013505 | 0.0 | 1.14 Comm | 0.03729 | 0.03729 | 0.03729 | 0.0 | 3.15 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.07 Other | | 0.09421 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 474411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474411 -394.96633 -394.96633 -13.602143 -54.080236 118.60121 -105.32741 -394.96633 0 474500 -394.96681 -394.96681 1.5659831 9.7570072 1.6236552 -6.6827132 -394.96681 0 474600 -394.96682 -394.96682 0.66642428 0.79875067 0.23159226 0.96892992 -394.96682 0 474700 -394.96682 -394.96682 -0.1973424 -0.33193347 0.39323174 -0.65332545 -394.96682 0 474800 -394.96682 -394.96682 -0.0007315831 -0.32007098 0.091652565 0.22622367 -394.96682 0 474900 -394.96682 -394.96682 -0.022188509 -0.0092284109 -0.015181947 -0.04215517 -394.96682 0 475000 -394.96682 -394.96682 -0.0093848192 -0.018209599 -0.0099887571 4.389855e-05 -394.96682 0 475100 -394.96682 -394.96682 -0.0024217909 0.013411626 -0.0011171009 -0.019559898 -394.96682 0 475200 -394.96682 -394.96682 0.00013816953 0.001068303 0.0011544651 -0.0018082595 -394.96682 0 475300 -394.96682 -394.96682 3.9608762e-05 3.3541457e-05 3.6463425e-05 4.8821403e-05 -394.96682 0 475400 -394.96682 -394.96682 1.0216003e-08 -2.8290621e-08 1.1265137e-07 -5.3712742e-08 -394.96682 0 475479 -394.96682 -394.96682 5.0509225e-09 1.4444907e-08 -1.8062622e-08 1.8770482e-08 -394.96682 0 Loop time of 1.16602 on 1 procs for 1068 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.966325336 -394.96681762 -394.96681762 Force two-norm initial, final = 0.210952 6.02665e-11 Force max component initial, final = 0.14259 2.25691e-11 Final line search alpha, max atom move = 1 2.25691e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 86.16 Neigh | 0.014533 | 0.014533 | 0.014533 | 0.0 | 1.25 Comm | 0.027061 | 0.027061 | 0.027061 | 0.0 | 2.32 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.09 Other | | 0.1186 | | | 10.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 475479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475479 -394.99827 -394.99827 -61.688307 -71.118631 96.688386 -210.63468 -394.99827 0 475500 -394.99933 -394.99933 -10.191162 -7.6780867 -11.111159 -11.784242 -394.99933 0 475600 -394.9995 -394.9995 -1.4093241 -1.9709937 -1.2617861 -0.99519249 -394.9995 0 475700 -394.99951 -394.99951 0.38367878 0.3736455 0.36975108 0.40763974 -394.99951 0 475800 -394.99952 -394.99952 -0.058148827 -0.10675657 -0.14322225 0.075532342 -394.99952 0 475900 -394.99952 -394.99952 0.0099327969 -0.16376875 -0.014729896 0.20829704 -394.99952 0 476000 -394.99952 -394.99952 0.012160068 0.0029702691 0.010021942 0.023487994 -394.99952 0 476058 -394.99952 -394.99952 -0.0043396554 0.0079866689 -0.0031031447 -0.017902491 -394.99952 0 Loop time of 1.15431 on 1 procs for 579 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.998270516 -394.999515132 -394.999515132 Force two-norm initial, final = 0.304925 3.57383e-05 Force max component initial, final = 0.253219 2.15249e-05 Final line search alpha, max atom move = 1 2.15249e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0083 | 1.0083 | 1.0083 | 0.0 | 87.35 Neigh | 0.041745 | 0.041745 | 0.041745 | 0.0 | 3.62 Comm | 0.044681 | 0.044681 | 0.044681 | 0.0 | 3.87 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.06 Other | | 0.05885 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 476058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476058 -395.03354 -395.03354 -110.18244 -73.81462 49.835438 -306.56815 -395.03354 0 476100 -395.0354 -395.0354 2.0381236 14.398292 -1.3330196 -6.9509019 -395.0354 0 476200 -395.03555 -395.03555 1.2897779 1.3557548 0.94870606 1.5648729 -395.03555 0 476300 -395.03556 -395.03556 -0.30137724 -0.60473969 0.098074546 -0.39746657 -395.03556 0 476400 -395.03556 -395.03556 -0.29112348 -0.096173216 -0.19287581 -0.5843214 -395.03556 0 476500 -395.03556 -395.03556 0.15276403 0.26473815 0.16120175 0.032352181 -395.03556 0 476600 -395.03556 -395.03556 -0.051614805 0.0044585387 -0.050993465 -0.10830949 -395.03556 0 476700 -395.03556 -395.03556 -0.015934832 -0.016302865 -0.029881145 -0.0016204873 -395.03556 0 476800 -395.03556 -395.03556 0.00079430391 -0.0003981123 0.00030414669 0.0024768773 -395.03556 0 476900 -395.03556 -395.03556 0.00094488604 0.0014398377 0.0011587038 0.00023611661 -395.03556 0 477000 -395.03556 -395.03556 -0.00052193884 -0.00037212367 -0.00047053232 -0.00072316053 -395.03556 0 477100 -395.03556 -395.03556 8.3215191e-06 -0.00016186222 -9.8753741e-05 0.00028558052 -395.03556 0 477188 -395.03556 -395.03556 -1.1866842e-07 -1.1366422e-07 -4.0561681e-07 1.6327576e-07 -395.03556 0 Loop time of 1.91306 on 1 procs for 1130 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033542975 -395.035563583 -395.035563583 Force two-norm initial, final = 0.400214 6.41956e-10 Force max component initial, final = 0.368481 4.87317e-10 Final line search alpha, max atom move = 1 4.87317e-10 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6096 | 1.6096 | 1.6096 | 0.0 | 84.14 Neigh | 0.060451 | 0.060451 | 0.060451 | 0.0 | 3.16 Comm | 0.041148 | 0.041148 | 0.041148 | 0.0 | 2.15 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010734 | 0.0010734 | 0.0010734 | 0.0 | 0.06 Other | | 0.2005 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 477188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477188 -395.06872 -395.06872 -84.296472 -2.8948156 -1.9966311 -247.99797 -395.06872 0 477200 -395.06964 -395.06964 2.3691411 -21.307498 32.321615 -3.9066942 -395.06964 0 477300 -395.06983 -395.06983 3.2646919 2.0015104 8.1237268 -0.33116146 -395.06983 0 477400 -395.06985 -395.06985 0.098581861 0.18995572 0.14863387 -0.042844004 -395.06985 0 477500 -395.06985 -395.06985 0.12788455 0.21787515 0.27690045 -0.11112194 -395.06985 0 477600 -395.06985 -395.06985 0.248996 0.025509384 0.49847175 0.22300685 -395.06985 0 477692 -395.06985 -395.06985 0.048817305 0.019937956 0.019067638 0.10744632 -395.06985 0 Loop time of 0.531184 on 1 procs for 504 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 = -395.068724346 -395.069853425 -395.069853425 Force two-norm initial, final = 0.310823 0.000134261 Force max component initial, final = 0.298005 0.000129129 Final line search alpha, max atom move = 1 0.000129129 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44394 | 0.44394 | 0.44394 | 0.0 | 83.58 Neigh | 0.033454 | 0.033454 | 0.033454 | 0.0 | 6.30 Comm | 0.014446 | 0.014446 | 0.014446 | 0.0 | 2.72 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.09 Other | | 0.03878 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 477692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477692 -395.09497 -395.09497 -47.432669 84.429556 -45.346017 -181.38155 -395.09497 0 477700 -395.09535 -395.09535 -34.396298 -36.381774 -8.4531876 -58.353932 -395.09535 0 477800 -395.09555 -395.09555 2.0832694 0.73330259 5.2662232 0.25028231 -395.09555 0 477900 -395.09555 -395.09555 -0.49864612 -1.2094582 0.038053491 -0.32453368 -395.09555 0 478000 -395.09555 -395.09555 -0.18670906 0.025848406 -0.24954585 -0.33642974 -395.09555 0 478100 -395.09555 -395.09555 0.046919002 0.14742438 0.01048725 -0.017154624 -395.09555 0 478200 -395.09555 -395.09555 0.0043411243 0.0022211856 0.006584738 0.0042174492 -395.09555 0 478300 -395.09555 -395.09555 0.0067870854 0.0089375638 0.0033494548 0.0080742376 -395.09555 0 478400 -395.09555 -395.09555 0.027443151 0.034452697 0.017766049 0.030110708 -395.09555 0 478500 -395.09555 -395.09555 0.0013223706 0.00177131 0.0032153109 -0.001019509 -395.09555 0 478600 -395.09555 -395.09555 4.7903333e-05 1.1292957e-05 -0.00013172927 0.00026414631 -395.09555 0 478700 -395.09555 -395.09555 -8.3499415e-06 -7.1251777e-06 -2.9415447e-05 1.1490801e-05 -395.09555 0 478800 -395.09555 -395.09555 -3.1668949e-10 -1.0571445e-08 -1.0380099e-09 1.0659386e-08 -395.09555 0 478900 -395.09555 -395.09555 2.4547034e-09 5.8164197e-09 4.1830813e-09 -2.6353908e-09 -395.09555 0 478919 -395.09555 -395.09555 -1.5492441e-08 -1.0632163e-08 -1.1746061e-08 -2.4099097e-08 -395.09555 0 Loop time of 2.33552 on 1 procs for 1227 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094971663 -395.095549671 -395.095549671 Force two-norm initial, final = 0.253837 3.50383e-11 Force max component initial, final = 0.217916 2.8957e-11 Final line search alpha, max atom move = 1 2.8957e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0241 | 2.0241 | 2.0241 | 0.0 | 86.67 Neigh | 0.051527 | 0.051527 | 0.051527 | 0.0 | 2.21 Comm | 0.047791 | 0.047791 | 0.047791 | 0.0 | 2.05 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.01 Modify | 0.0012314 | 0.0012314 | 0.0012314 | 0.0 | 0.05 Other | | 0.2106 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 62 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 : 478919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478919 -395.10942 -395.10942 11.320139 209.29166 -62.572294 -112.75895 -395.10942 0 479000 -395.10968 -395.10968 -3.0698142 -5.57827 -1.1736531 -2.4575195 -395.10968 0 479100 -395.10968 -395.10968 -0.010138061 0.20740122 -0.15655568 -0.081259716 -395.10968 0 479200 -395.10968 -395.10968 0.030517215 -0.20097109 0.1348385 0.15768424 -395.10968 0 479300 -395.10968 -395.10968 -0.020973476 -0.019393139 0.017886341 -0.06141363 -395.10968 0 479400 -395.10968 -395.10968 0.0034654148 0.0039113057 0.0011069928 0.005377946 -395.10968 0 479500 -395.10968 -395.10968 0.00022364392 0.0003188737 0.00088909545 -0.00053703737 -395.10968 0 479600 -395.10968 -395.10968 5.2721219e-05 -1.5524915e-05 5.7993977e-05 0.00011569459 -395.10968 0 479700 -395.10968 -395.10968 -2.9362218e-10 1.5045299e-08 -6.98626e-09 -8.9399054e-09 -395.10968 0 479800 -395.10968 -395.10968 1.3673898e-09 -5.9842249e-09 5.3471883e-09 4.739206e-09 -395.10968 0 479808 -395.10968 -395.10968 3.5071492e-10 -6.7180795e-09 3.3448662e-09 4.4253581e-09 -395.10968 0 Loop time of 1.77277 on 1 procs for 889 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.109424485 -395.109683172 -395.109683172 Force two-norm initial, final = 0.297216 1.26154e-11 Force max component initial, final = 0.251419 8.0673e-12 Final line search alpha, max atom move = 1 8.0673e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 84.55 Neigh | 0.049873 | 0.049873 | 0.049873 | 0.0 | 2.81 Comm | 0.052691 | 0.052691 | 0.052691 | 0.0 | 2.97 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.05 Other | | 0.1702 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 479808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479808 -395.11359 -395.11359 40.392735 233.39733 -59.717066 -52.502064 -395.11359 0 479900 -395.11368 -395.11368 -0.077910765 -0.55187739 0.29372886 0.024416227 -395.11368 0 480000 -395.11368 -395.11368 -0.78532497 -0.2572271 -0.72715532 -1.3715925 -395.11368 0 480100 -395.11368 -395.11368 0.023423369 0.00086103285 0.039238027 0.030171048 -395.11368 0 480132 -395.11368 -395.11368 0.037602712 0.0018030853 0.08666103 0.024344022 -395.11368 0 Loop time of 0.582979 on 1 procs for 324 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113587821 -395.113675809 -395.113675809 Force two-norm initial, final = 0.296374 0.000115356 Force max component initial, final = 0.280367 0.000104123 Final line search alpha, max atom move = 1 0.000104123 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49715 | 0.49715 | 0.49715 | 0.0 | 85.28 Neigh | 0.025946 | 0.025946 | 0.025946 | 0.0 | 4.45 Comm | 0.025202 | 0.025202 | 0.025202 | 0.0 | 4.32 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.06 Other | | 0.03423 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 480132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480132 -395.1115 -395.1115 36.203337 162.98078 -55.62778 1.2570135 -395.1115 0 480200 -395.11155 -395.11155 0.036470436 -0.18367775 -0.081311512 0.37440057 -395.11155 0 480300 -395.11155 -395.11155 -0.14459838 -0.20832773 -0.34345542 0.11798801 -395.11155 0 480400 -395.11155 -395.11155 0.076643498 0.038647906 0.022821245 0.16846134 -395.11155 0 480500 -395.11155 -395.11155 0.033817935 0.031583305 0.018427815 0.051442685 -395.11155 0 480600 -395.11155 -395.11155 0.075881931 0.10519127 0.060535154 0.06191937 -395.11155 0 480700 -395.11155 -395.11155 0.09200227 0.085540474 0.064373866 0.12609247 -395.11155 0 480800 -395.11155 -395.11155 -0.028478795 -0.059246041 -0.02578467 -0.00040567506 -395.11155 0 480900 -395.11155 -395.11155 0.00011497208 0.0050620699 -0.0017298611 -0.0029872926 -395.11155 0 481000 -395.11155 -395.11155 -0.012937197 0.00028952688 -0.033399952 -0.0057011673 -395.11155 0 481100 -395.11155 -395.11155 -0.0048674402 -0.0048081464 -0.0065305167 -0.0032636574 -395.11155 0 481200 -395.11155 -395.11155 0.0037793745 0.0039898749 0.0041502252 0.0031980235 -395.11155 0 481300 -395.11155 -395.11155 0.00083588079 0.00024687652 0.0012900682 0.00097069769 -395.11155 0 481400 -395.11155 -395.11155 3.8848744e-07 4.9189755e-07 2.2016846e-07 4.5339633e-07 -395.11155 0 481500 -395.11155 -395.11155 8.7341562e-09 9.5277536e-09 9.7830435e-09 6.8916714e-09 -395.11155 0 481562 -395.11155 -395.11155 -3.3622767e-09 -3.0374224e-09 -5.0037224e-09 -2.0456854e-09 -395.11155 0 Loop time of 2.22106 on 1 procs for 1430 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111497184 -395.11155041 -395.11155041 Force two-norm initial, final = 0.207471 8.90157e-12 Force max component initial, final = 0.195787 6.01212e-12 Final line search alpha, max atom move = 1 6.01212e-12 Iterations, force evaluations = 1430 2860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9276 | 1.9276 | 1.9276 | 0.0 | 86.79 Neigh | 0.0021946 | 0.0021946 | 0.0021946 | 0.0 | 0.10 Comm | 0.039672 | 0.039672 | 0.039672 | 0.0 | 1.79 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.01 Modify | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.07 Other | | 0.2496 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 481562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481562 -395.10546 -395.10546 24.80465 71.07511 -49.69235 53.031191 -395.10546 0 481600 -395.10561 -395.10561 -2.4486979 -0.51122077 -4.5742238 -2.260649 -395.10561 0 481700 -395.10562 -395.10562 -1.7773796 -3.3065622 -0.18145259 -1.844124 -395.10562 0 481800 -395.10562 -395.10562 -0.56936185 -2.1905943 -1.5687051 2.0512139 -395.10562 0 481900 -395.10562 -395.10562 1.1639485 0.7728373 0.87406139 1.8449467 -395.10562 0 482000 -395.10562 -395.10562 0.0044075564 0.0042989401 0.0083198313 0.00060389776 -395.10562 0 482100 -395.10562 -395.10562 0.012843909 0.032379604 -0.0035289955 0.009681117 -395.10562 0 482141 -395.10562 -395.10562 -0.019325427 -0.027006852 -0.013548756 -0.017420674 -395.10562 0 Loop time of 0.782679 on 1 procs for 579 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105456595 -395.105619161 -395.105619161 Force two-norm initial, final = 0.127522 4.35774e-05 Force max component initial, final = 0.0853873 3.24445e-05 Final line search alpha, max atom move = 1 3.24445e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69551 | 0.69551 | 0.69551 | 0.0 | 88.86 Neigh | 0.011094 | 0.011094 | 0.011094 | 0.0 | 1.42 Comm | 0.017745 | 0.017745 | 0.017745 | 0.0 | 2.27 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.09 Other | | 0.0575 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 482141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482141 -395.09403 -395.09403 3.1747847 -32.590442 -41.633113 83.747909 -395.09403 0 482200 -395.09432 -395.09432 -7.2540757 -7.7429343 -8.2362949 -5.7829978 -395.09432 0 482300 -395.09433 -395.09433 -0.065958448 0.26864927 -0.36643435 -0.10009026 -395.09433 0 482400 -395.09433 -395.09433 -0.014572351 -0.0142033 -0.035971182 0.00645743 -395.09433 0 482500 -395.09433 -395.09433 -0.017467785 0.046446558 -0.059904676 -0.038945237 -395.09433 0 482600 -395.09433 -395.09433 -0.0128285 0.00090145583 -0.0088792278 -0.030507729 -395.09433 0 482700 -395.09433 -395.09433 -0.0031868041 -0.00022715609 -0.0088101922 -0.00052306412 -395.09433 0 482800 -395.09433 -395.09433 -0.0015908348 -0.0019284341 -0.00088381064 -0.0019602595 -395.09433 0 482900 -395.09433 -395.09433 3.9941433e-07 1.0741345e-05 -2.9861353e-05 2.0318251e-05 -395.09433 0 483000 -395.09433 -395.09433 -1.1510066e-08 -4.1144919e-07 2.9319293e-07 8.3726061e-08 -395.09433 0 483100 -395.09433 -395.09433 3.3616197e-08 3.6586571e-08 3.1815704e-08 3.2446316e-08 -395.09433 0 483194 -395.09433 -395.09433 1.2089202e-08 4.4984951e-09 1.0149335e-08 2.1619777e-08 -395.09433 0 Loop time of 1.54751 on 1 procs for 1053 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094030427 -395.094327997 -395.094327997 Force two-norm initial, final = 0.130025 3.52851e-11 Force max component initial, final = 0.100619 2.59729e-11 Final line search alpha, max atom move = 1 2.59729e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3632 | 1.3632 | 1.3632 | 0.0 | 88.09 Neigh | 0.011742 | 0.011742 | 0.011742 | 0.0 | 0.76 Comm | 0.031409 | 0.031409 | 0.031409 | 0.0 | 2.03 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.08 Other | | 0.1397 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 483194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483194 -395.07275 -395.07275 -42.723716 -169.2008 -45.359835 86.389485 -395.07275 0 483200 -395.07301 -395.07301 -158.21983 -245.11899 -32.288599 -197.2519 -395.07301 0 483300 -395.0731 -395.0731 -0.38801987 -0.24581211 -0.91673982 -0.0015076876 -395.0731 0 483400 -395.0731 -395.0731 -0.015152363 -0.086586061 0.096955047 -0.055826076 -395.0731 0 483500 -395.0731 -395.0731 0.014109967 0.0030493981 0.021169074 0.01811143 -395.0731 0 483600 -395.0731 -395.0731 0.00031684071 0.0043341198 -0.0029280075 -0.00045559019 -395.0731 0 483700 -395.0731 -395.0731 3.0991444e-07 1.1593929e-06 -7.1692532e-06 6.9396036e-06 -395.0731 0 483800 -395.0731 -395.0731 1.5000814e-08 -3.7218341e-08 -1.9629494e-07 2.7851572e-07 -395.0731 0 483884 -395.0731 -395.0731 -5.2526686e-09 -6.9020287e-09 -7.3334091e-09 -1.5225681e-09 -395.0731 0 Loop time of 1.20618 on 1 procs for 690 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072752274 -395.073104583 -395.073104583 Force two-norm initial, final = 0.241812 1.47934e-11 Force max component initial, final = 0.203294 8.81037e-12 Final line search alpha, max atom move = 1 8.81037e-12 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 86.68 Neigh | 0.019304 | 0.019304 | 0.019304 | 0.0 | 1.60 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 1.98 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.07 Other | | 0.1165 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 483884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483884 -395.03856 -395.03856 -54.122115 -229.58638 -57.896169 125.1162 -395.03856 0 483900 -395.03908 -395.03908 9.1256971 9.382876 8.2918224 9.7023929 -395.03908 0 484000 -395.03913 -395.03913 -0.072272573 0.73589246 -0.95840636 0.0056961805 -395.03913 0 484100 -395.03913 -395.03913 -0.059589089 -0.15251892 -0.4822521 0.45600375 -395.03913 0 484200 -395.03914 -395.03914 0.084984122 -0.030901032 -0.037997243 0.32385064 -395.03914 0 484300 -395.03914 -395.03914 0.004567647 -0.020520194 0.012392925 0.02183021 -395.03914 0 484400 -395.03914 -395.03914 -0.0077056595 0.0059200689 -0.0008620596 -0.028174988 -395.03914 0 484500 -395.03914 -395.03914 0.045752777 0.055278983 0.016759479 0.065219869 -395.03914 0 484600 -395.03914 -395.03914 0.001948765 -0.0030451676 0.0066385877 0.0022528748 -395.03914 0 484700 -395.03914 -395.03914 3.2757696e-05 4.2654055e-05 7.4580038e-05 -1.8961006e-05 -395.03914 0 484800 -395.03914 -395.03914 8.8310586e-07 3.2187398e-06 -4.5962661e-06 4.0268439e-06 -395.03914 0 484900 -395.03914 -395.03914 1.2456983e-06 2.6116989e-07 1.5938491e-06 1.882076e-06 -395.03914 0 485000 -395.03914 -395.03914 5.8937127e-09 -4.8480114e-09 6.4196749e-09 1.6109475e-08 -395.03914 0 Loop time of 1.5528 on 1 procs for 1116 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.038555505 -395.03913503 -395.03913503 Force two-norm initial, final = 0.330067 3.14157e-11 Force max component initial, final = 0.275836 1.93495e-11 Final line search alpha, max atom move = 1 1.93495e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3295 | 1.3295 | 1.3295 | 0.0 | 85.62 Neigh | 0.019572 | 0.019572 | 0.019572 | 0.0 | 1.26 Comm | 0.040943 | 0.040943 | 0.040943 | 0.0 | 2.64 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.02 Modify | 0.0012674 | 0.0012674 | 0.0012674 | 0.0 | 0.08 Other | | 0.1613 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 44 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 : 485000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485000 -394.9945 -394.9945 26.241902 -119.67257 -58.614908 257.01319 -394.9945 0 485100 -394.99604 -394.99604 3.622298 1.8171688 6.2675834 2.7821416 -394.99604 0 485200 -394.99606 -394.99606 -0.40343746 -0.42294936 -0.23945806 -0.54790496 -394.99606 0 485300 -394.99606 -394.99606 -0.13601125 -0.16318486 -0.11649445 -0.12835443 -394.99606 0 485400 -394.99606 -394.99606 -0.068778864 -0.05479919 -0.11135436 -0.040183039 -394.99606 0 485500 -394.99606 -394.99606 -0.048903954 0.015550464 -0.06696476 -0.095297565 -394.99606 0 485600 -394.99606 -394.99606 -0.090091718 -0.1769927 -0.06802967 -0.02525278 -394.99606 0 485700 -394.99606 -394.99606 -0.020613207 -0.0037185676 -0.024124296 -0.033996757 -394.99606 0 485800 -394.99606 -394.99606 -4.3512456e-05 -8.819039e-05 0.00010977956 -0.00015212653 -394.99606 0 485900 -394.99606 -394.99606 -1.4624438e-06 -2.655927e-06 2.7750398e-08 -1.7591547e-06 -394.99606 0 486000 -394.99606 -394.99606 -7.2436663e-09 -1.1530753e-08 -3.6615813e-09 -6.5386642e-09 -394.99606 0 486100 -394.99606 -394.99606 2.8549363e-08 9.9237587e-09 4.1374457e-08 3.4349874e-08 -394.99606 0 486196 -394.99606 -394.99606 2.8495457e-10 4.674933e-10 6.1187031e-10 -2.2449991e-10 -394.99606 0 Loop time of 1.62323 on 1 procs for 1196 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.994496129 -394.996062669 -394.996062669 Force two-norm initial, final = 0.366745 1.12494e-12 Force max component initial, final = 0.308773 7.35178e-13 Final line search alpha, max atom move = 1 7.35178e-13 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 87.47 Neigh | 0.049802 | 0.049802 | 0.049802 | 0.0 | 3.07 Comm | 0.039722 | 0.039722 | 0.039722 | 0.0 | 2.45 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.08 Other | | 0.1123 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 77 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 : 486196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486196 -394.9495 -394.9495 104.98084 -10.893137 -44.146815 369.98248 -394.9495 0 486200 -394.94983 -394.94983 -155.45513 -286.7953 -315.1947 135.62461 -394.94983 0 486300 -394.95218 -394.95218 -6.9764983 -3.9089286 -11.191199 -5.829367 -394.95218 0 486400 -394.95218 -394.95218 -0.60471257 -0.60586216 -1.3032779 0.095002378 -394.95218 0 486500 -394.95218 -394.95218 -0.55675435 -0.86491159 -0.97941502 0.17406355 -394.95218 0 486600 -394.95219 -394.95219 0.13251887 0.082110808 0.047793621 0.26765218 -394.95219 0 486700 -394.95219 -394.95219 0.10634326 0.022827685 0.24563672 0.05056538 -394.95219 0 486800 -394.95219 -394.95219 0.12619717 0.17459293 -0.0027927022 0.20679128 -394.95219 0 486900 -394.95219 -394.95219 -0.013044027 0.33753219 -0.34612197 -0.030542303 -394.95219 0 487000 -394.95219 -394.95219 -0.02596215 -0.023172974 -0.040810674 -0.013902804 -394.95219 0 487100 -394.95219 -394.95219 -0.014776546 -0.0041200793 -0.037472293 -0.0027372649 -394.95219 0 487200 -394.95219 -394.95219 -0.0064837463 -0.0019486547 -0.010447342 -0.0070552421 -394.95219 0 487300 -394.95219 -394.95219 -0.00082788624 -0.0010489396 -0.0014081658 -2.6553383e-05 -394.95219 0 487400 -394.95219 -394.95219 -0.0003814563 -0.0004085865 -0.00045004339 -0.000285739 -394.95219 0 487500 -394.95219 -394.95219 -9.1391328e-05 -0.00015266854 -3.5811725e-05 -8.5693714e-05 -394.95219 0 487600 -394.95219 -394.95219 -0.00019222386 -0.0001249395 -0.00024016537 -0.00021156671 -394.95219 0 487700 -394.95219 -394.95219 -2.5635805e-07 -4.0270273e-07 -1.0421814e-07 -2.6215326e-07 -394.95219 0 487800 -394.95219 -394.95219 -3.4522382e-09 4.2894224e-09 -2.747807e-09 -1.189833e-08 -394.95219 0 487900 -394.95219 -394.95219 -3.069734e-08 -5.4781126e-08 2.3329249e-09 -3.9643819e-08 -394.95219 0 487952 -394.95219 -394.95219 -2.2227879e-10 6.0708768e-10 1.4509546e-09 -2.7248787e-09 -394.95219 0 Loop time of 2.40295 on 1 procs for 1756 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.949497379 -394.95218513 -394.95218513 Force two-norm initial, final = 0.47207 4.06685e-12 Force max component initial, final = 0.444536 3.27345e-12 Final line search alpha, max atom move = 1 3.27345e-12 Iterations, force evaluations = 1756 3512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1279 | 2.1279 | 2.1279 | 0.0 | 88.55 Neigh | 0.040602 | 0.040602 | 0.040602 | 0.0 | 1.69 Comm | 0.052469 | 0.052469 | 0.052469 | 0.0 | 2.18 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.02 Modify | 0.0019414 | 0.0019414 | 0.0019414 | 0.0 | 0.08 Other | | 0.1797 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 487952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487952 -394.90828 -394.90828 98.119969 0.13304144 -38.198486 332.42535 -394.90828 0 488000 -394.91019 -394.91019 -45.497047 -18.342162 -66.767388 -51.381591 -394.91019 0 488100 -394.91026 -394.91026 -0.056789539 0.67353161 -0.61837892 -0.22552132 -394.91026 0 488200 -394.91026 -394.91026 -0.28195517 -0.52486481 -0.19244504 -0.12855567 -394.91026 0 488300 -394.91026 -394.91026 -0.0683494 -0.085089499 -0.062048563 -0.057910137 -394.91026 0 488400 -394.91026 -394.91026 -0.10950128 -0.10682484 -0.066147012 -0.15553199 -394.91026 0 488500 -394.91026 -394.91026 -0.01020885 0.026930595 0.011154187 -0.068711331 -394.91026 0 488600 -394.91026 -394.91026 0.00052489127 -0.014146093 -0.021725119 0.037445886 -394.91026 0 488700 -394.91026 -394.91026 0.00026922861 0.00041001022 0.00026820084 0.00012947476 -394.91026 0 488800 -394.91026 -394.91026 8.1962368e-06 -1.1590502e-06 0.00024172192 -0.00021597416 -394.91026 0 488900 -394.91026 -394.91026 -4.9990163e-08 4.9342447e-08 -1.6962883e-07 -2.9684106e-08 -394.91026 0 489000 -394.91026 -394.91026 -8.8569212e-08 -1.7948938e-08 -1.7287403e-07 -7.4884664e-08 -394.91026 0 489092 -394.91026 -394.91026 -4.6521787e-09 -1.4200532e-08 1.3359832e-08 -1.3115837e-08 -394.91026 0 Loop time of 1.47789 on 1 procs for 1140 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.908279026 -394.910256694 -394.910256694 Force two-norm initial, final = 0.42247 2.84759e-11 Force max component initial, final = 0.399498 1.70702e-11 Final line search alpha, max atom move = 1 1.70702e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2719 | 1.2719 | 1.2719 | 0.0 | 86.06 Neigh | 0.030164 | 0.030164 | 0.030164 | 0.0 | 2.04 Comm | 0.06383 | 0.06383 | 0.06383 | 0.0 | 4.32 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0012081 | 0.0012081 | 0.0012081 | 0.0 | 0.08 Other | | 0.1105 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 72 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 : 489092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489092 -394.86844 -394.86844 94.969531 6.8369581 -31.354583 309.42622 -394.86844 0 489100 -394.86959 -394.86959 31.398445 37.287874 37.721944 19.185516 -394.86959 0 489200 -394.86998 -394.86998 -0.13435507 -0.69935434 2.8536494 -2.5573602 -394.86998 0 489300 -394.86998 -394.86998 -0.54362921 -0.68849484 -0.56635002 -0.37604276 -394.86998 0 489400 -394.86998 -394.86998 -0.046159198 0.011971024 0.11162123 -0.26206984 -394.86998 0 489500 -394.86998 -394.86998 0.054675538 0.085735587 0.02600757 0.052283458 -394.86998 0 489600 -394.86998 -394.86998 0.11675972 0.21445715 0.014730382 0.12109164 -394.86998 0 489700 -394.86998 -394.86998 0.027717508 0.066976017 -0.015542188 0.031718695 -394.86998 0 489800 -394.86998 -394.86998 -0.0053357433 -0.083917094 0.0078706882 0.060039176 -394.86998 0 489900 -394.86998 -394.86998 0.019171349 0.036361532 -0.0030593345 0.024211851 -394.86998 0 490000 -394.86998 -394.86998 0.00030184396 0.0011578002 -0.00032298266 7.0714338e-05 -394.86998 0 490100 -394.86998 -394.86998 0.00020998332 1.7894957e-05 0.00042895752 0.00018309749 -394.86998 0 490200 -394.86998 -394.86998 9.9280288e-08 1.0377746e-07 9.5195374e-08 9.8868034e-08 -394.86998 0 490300 -394.86998 -394.86998 4.036279e-09 1.2815903e-08 -7.2333651e-09 6.5262987e-09 -394.86998 0 490400 -394.86998 -394.86998 2.5043023e-09 -2.8204677e-09 5.3813344e-09 4.9520401e-09 -394.86998 0 490497 -394.86998 -394.86998 2.3455052e-10 3.1565543e-10 3.5158742e-10 3.6408705e-11 -394.86998 0 Loop time of 1.89977 on 1 procs for 1405 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.868442433 -394.869981778 -394.869981778 Force two-norm initial, final = 0.390364 1.05454e-12 Force max component initial, final = 0.371929 4.22707e-13 Final line search alpha, max atom move = 1 4.22707e-13 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6879 | 1.6879 | 1.6879 | 0.0 | 88.85 Neigh | 0.026279 | 0.026279 | 0.026279 | 0.0 | 1.38 Comm | 0.055659 | 0.055659 | 0.055659 | 0.0 | 2.93 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.02 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.08 Other | | 0.128 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 490497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490497 -394.83153 -394.83153 107.12629 37.527832 -20.103972 303.95501 -394.83153 0 490500 -394.83162 -394.83162 89.670784 84.381236 80.62126 104.00986 -394.83162 0 490600 -394.83286 -394.83286 -4.2417442 2.4958861 -10.061294 -5.1598249 -394.83286 0 490700 -394.83286 -394.83286 -0.31943497 -0.082579234 -1.0748857 0.19916003 -394.83286 0 490800 -394.83286 -394.83286 -0.15779048 -0.14803515 -0.20549462 -0.11984169 -394.83286 0 490900 -394.83286 -394.83286 -0.019006375 -0.048415082 -0.032492943 0.0238889 -394.83286 0 490955 -394.83286 -394.83286 0.0033637555 0.0043686205 0.0023632458 0.0033594003 -394.83286 0 Loop time of 0.978242 on 1 procs for 458 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.831525169 -394.832864531 -394.832864531 Force two-norm initial, final = 0.38256 1.39894e-05 Force max component initial, final = 0.365417 5.25302e-06 Final line search alpha, max atom move = 1 5.25302e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77924 | 0.77924 | 0.77924 | 0.0 | 79.66 Neigh | 0.092173 | 0.092173 | 0.092173 | 0.0 | 9.42 Comm | 0.035612 | 0.035612 | 0.035612 | 0.0 | 3.64 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.05 Other | | 0.07062 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 70 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 : 490955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490955 -394.79996 -394.79996 116.44863 71.473065 -8.8838277 286.75665 -394.79996 0 491000 -394.80099 -394.80099 -1.5012487 -7.7004117 4.3861171 -1.1894515 -394.80099 0 491100 -394.80106 -394.80106 2.025016 0.64147595 3.7136112 1.7199608 -394.80106 0 491200 -394.80106 -394.80106 0.30638354 1.2028941 0.55587184 -0.83961529 -394.80106 0 491300 -394.80106 -394.80106 -0.19362303 0.10081489 -0.39409673 -0.28758724 -394.80106 0 491400 -394.80106 -394.80106 0.086793417 0.10904296 0.069506443 0.081830852 -394.80106 0 491500 -394.80106 -394.80106 0.00095706971 0.00067551845 0.0011070109 0.0010886798 -394.80106 0 491600 -394.80106 -394.80106 -0.00011296865 -1.7082231e-05 -6.4306233e-05 -0.00025751748 -394.80106 0 491700 -394.80106 -394.80106 5.8655511e-09 -5.4235262e-08 4.5985408e-07 -3.8802216e-07 -394.80106 0 491800 -394.80106 -394.80106 1.0989057e-08 1.7664613e-08 4.9919446e-09 1.0310612e-08 -394.80106 0 491814 -394.80106 -394.80106 1.3560403e-08 1.7190803e-09 1.5684562e-08 2.3277565e-08 -394.80106 0 Loop time of 1.43134 on 1 procs for 859 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.799957451 -394.801056438 -394.801056438 Force two-norm initial, final = 0.366163 3.56082e-11 Force max component initial, final = 0.344807 2.79886e-11 Final line search alpha, max atom move = 1 2.79886e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2264 | 1.2264 | 1.2264 | 0.0 | 85.68 Neigh | 0.022823 | 0.022823 | 0.022823 | 0.0 | 1.59 Comm | 0.055557 | 0.055557 | 0.055557 | 0.0 | 3.88 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.06 Other | | 0.1255 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 491814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491814 -394.77589 -394.77589 116.40265 94.013148 0.49272375 254.70206 -394.77589 0 491900 -394.77666 -394.77666 -2.0001567 2.1396513 -7.1498851 -0.99023614 -394.77666 0 492000 -394.77667 -394.77667 0.52659985 -0.6702483 1.3768913 0.87315654 -394.77667 0 492100 -394.77667 -394.77667 -0.2588399 0.016921127 -0.38504694 -0.4083939 -394.77667 0 492200 -394.77667 -394.77667 -0.13218673 -0.22969606 -0.056573164 -0.11029097 -394.77667 0 492300 -394.77667 -394.77667 -0.0098460679 -0.017016833 -0.00016050387 -0.012360867 -394.77667 0 492400 -394.77667 -394.77667 -0.005227376 -0.0065171183 9.0190482e-05 -0.0092552003 -394.77667 0 492500 -394.77667 -394.77667 0.0067323936 0.0039138001 0.0061502685 0.010133112 -394.77667 0 492600 -394.77667 -394.77667 8.9826071e-06 -0.00012600687 5.0396907e-05 0.00010255779 -394.77667 0 492700 -394.77667 -394.77667 -1.2981071e-07 -1.5171925e-07 -9.9377676e-08 -1.3833521e-07 -394.77667 0 492800 -394.77667 -394.77667 -5.2213283e-08 -3.5808544e-08 -5.4100236e-08 -6.6731069e-08 -394.77667 0 492867 -394.77667 -394.77667 5.5654443e-09 6.2852631e-09 1.0176792e-08 2.3427788e-10 -394.77667 0 Loop time of 1.50597 on 1 procs for 1053 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.775890928 -394.776666564 -394.776666564 Force two-norm initial, final = 0.333744 1.57916e-11 Force max component initial, final = 0.306327 1.22432e-11 Final line search alpha, max atom move = 1 1.22432e-11 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2715 | 1.2715 | 1.2715 | 0.0 | 84.43 Neigh | 0.024253 | 0.024253 | 0.024253 | 0.0 | 1.61 Comm | 0.029747 | 0.029747 | 0.029747 | 0.0 | 1.98 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011458 | 0.0011458 | 0.0011458 | 0.0 | 0.08 Other | | 0.1791 | | | 11.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 55 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 : 492867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492867 -394.76079 -394.76079 97.836049 87.013753 4.3241519 202.17024 -394.76079 0 492900 -394.76115 -394.76115 -0.25662607 1.7344786 0.39188499 -2.8962418 -394.76115 0 493000 -394.76119 -394.76119 -4.216051 -2.1422793 -4.0714234 -6.4344504 -394.76119 0 493100 -394.76119 -394.76119 -0.23313777 -0.45867474 -0.28066207 0.039923491 -394.76119 0 493200 -394.76119 -394.76119 -0.22946134 -0.23539813 -0.54779428 0.094808404 -394.76119 0 493300 -394.7612 -394.7612 0.073850414 0.071564084 0.26654265 -0.11655549 -394.7612 0 493400 -394.7612 -394.7612 -0.042623172 -0.070094878 0.0025366019 -0.06031124 -394.7612 0 493500 -394.7612 -394.7612 -0.015118074 0.0011632714 -0.018506937 -0.028010555 -394.7612 0 493600 -394.7612 -394.7612 -0.023739174 -0.020318131 -0.02704515 -0.02385424 -394.7612 0 493700 -394.7612 -394.7612 0.00022830304 0.00019219443 0.00023066457 0.00026205012 -394.7612 0 493800 -394.7612 -394.7612 -1.9299709e-07 4.5086327e-06 -4.1247091e-06 -9.6291484e-07 -394.7612 0 493900 -394.7612 -394.7612 1.9669968e-08 7.220023e-09 2.4425074e-08 2.7364806e-08 -394.7612 0 494000 -394.7612 -394.7612 -9.908515e-09 -1.0157717e-09 -9.3295124e-09 -1.9380261e-08 -394.7612 0 494100 -394.7612 -394.7612 1.7408705e-09 3.6119863e-11 2.6321285e-09 2.5543631e-09 -394.7612 0 494156 -394.7612 -394.7612 -7.8216572e-10 -4.0228363e-10 2.7588693e-11 -1.9718022e-09 -394.7612 0 Loop time of 1.81467 on 1 procs for 1289 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.760794927 -394.761195058 -394.761195058 Force two-norm initial, final = 0.268539 3.00763e-12 Force max component initial, final = 0.243198 2.37194e-12 Final line search alpha, max atom move = 1 2.37194e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5963 | 1.5963 | 1.5963 | 0.0 | 87.97 Neigh | 0.027095 | 0.027095 | 0.027095 | 0.0 | 1.49 Comm | 0.084952 | 0.084952 | 0.084952 | 0.0 | 4.68 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.01 Modify | 0.0012856 | 0.0012856 | 0.0012856 | 0.0 | 0.07 Other | | 0.1047 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 58 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 : 494156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494156 -394.75496 -394.75496 56.06512 43.133234 3.5126761 121.54945 -394.75496 0 494200 -394.75505 -394.75505 -1.7914424 -0.21482909 1.9439575 -7.1034555 -394.75505 0 494300 -394.75506 -394.75506 -0.27359445 -0.48499184 -0.17219754 -0.16359396 -394.75506 0 494400 -394.75506 -394.75506 0.011462849 0.012067609 0.024496016 -0.002175078 -394.75506 0 494500 -394.75506 -394.75506 -0.045273635 -0.011702941 -0.038414349 -0.085703614 -394.75506 0 494600 -394.75506 -394.75506 0.00061537405 -0.0073030725 0.0047549788 0.0043942159 -394.75506 0 Loop time of 0.561157 on 1 procs for 444 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.754956442 -394.755056599 -394.755056599 Force two-norm initial, final = 0.156277 1.19632e-05 Force max component initial, final = 0.146241 8.78717e-06 Final line search alpha, max atom move = 1 8.78717e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46936 | 0.46936 | 0.46936 | 0.0 | 83.64 Neigh | 0.042203 | 0.042203 | 0.042203 | 0.0 | 7.52 Comm | 0.01239 | 0.01239 | 0.01239 | 0.0 | 2.21 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.08 Other | | 0.03667 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 494600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494600 -394.75804 -394.75804 5.8790519 -13.765833 4.4291128 26.973876 -394.75804 0 494700 -394.75809 -394.75809 0.76835541 0.30102748 0.49734956 1.5066892 -394.75809 0 494800 -394.75809 -394.75809 0.52339418 0.16837184 0.93186454 0.46994616 -394.75809 0 494900 -394.75809 -394.75809 0.26086525 0.1907634 0.3345151 0.25731725 -394.75809 0 495000 -394.75809 -394.75809 -0.28341127 -0.36787633 -0.36830413 -0.11405335 -394.75809 0 495100 -394.75809 -394.75809 0.022777326 0.020533317 0.023035495 0.024763166 -394.75809 0 495200 -394.75809 -394.75809 0.0065875799 0.0069397377 0.0060296769 0.0067933252 -394.75809 0 495300 -394.75809 -394.75809 0.0046878175 0.0094147316 0.00061619754 0.0040325233 -394.75809 0 495400 -394.75809 -394.75809 -7.9073212e-05 -0.00011443621 -0.00016711349 4.4330063e-05 -394.75809 0 495497 -394.75809 -394.75809 -1.0487918e-08 -1.7603135e-07 8.9215647e-07 -7.4758887e-07 -394.75809 0 Loop time of 0.98131 on 1 procs for 897 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.758038795 -394.758087092 -394.758087092 Force two-norm initial, final = 0.0432767 1.43341e-09 Force max component initial, final = 0.0324562 1.07348e-09 Final line search alpha, max atom move = 1 1.07348e-09 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87087 | 0.87087 | 0.87087 | 0.0 | 88.75 Neigh | 0.0047135 | 0.0047135 | 0.0047135 | 0.0 | 0.48 Comm | 0.022488 | 0.022488 | 0.022488 | 0.0 | 2.29 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.09 Other | | 0.08223 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 495497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495497 -394.76984 -394.76984 -34.038276 -52.824969 11.247609 -60.53747 -394.76984 0 495500 -394.76986 -394.76986 34.892254 73.100816 -50.438702 82.014649 -394.76986 0 495600 -394.7701 -394.7701 2.895236 2.2067529 5.0798027 1.3991525 -394.7701 0 495700 -394.7701 -394.7701 -0.53033679 -0.69004044 -0.7662039 -0.13476604 -394.7701 0 495800 -394.7701 -394.7701 0.11524464 0.2996778 -0.0046990265 0.05075515 -394.7701 0 495900 -394.7701 -394.7701 0.038663894 0.013823365 0.014544201 0.087624117 -394.7701 0 496000 -394.7701 -394.7701 0.019426711 -0.00075931048 0.034708399 0.024331044 -394.7701 0 496100 -394.7701 -394.7701 0.010571732 0.026178487 0.0085513356 -0.0030146251 -394.7701 0 496200 -394.7701 -394.7701 0.00051576777 0.0039724538 -0.0034224934 0.0009973429 -394.7701 0 496300 -394.7701 -394.7701 1.4069663e-06 -4.0350631e-05 4.2870706e-05 1.7008234e-06 -394.7701 0 496367 -394.7701 -394.7701 -2.6551597e-07 2.0191051e-06 -3.6053891e-06 7.8973604e-07 -394.7701 0 Loop time of 1.15668 on 1 procs for 870 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.769840124 -394.770098292 -394.770098292 Force two-norm initial, final = 0.108632 5.07788e-09 Force max component initial, final = 0.0728409 4.33757e-09 Final line search alpha, max atom move = 1 4.33757e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0231 | 1.0231 | 1.0231 | 0.0 | 88.45 Neigh | 0.015146 | 0.015146 | 0.015146 | 0.0 | 1.31 Comm | 0.027119 | 0.027119 | 0.027119 | 0.0 | 2.34 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.09 Other | | 0.09009 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 34 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 : 496367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496367 -394.79011 -394.79011 -55.175507 -58.110875 25.314104 -132.72975 -394.79011 0 496400 -394.79067 -394.79067 1.274828 -1.8176463 2.3132006 3.3289298 -394.79067 0 496500 -394.7907 -394.7907 -2.7506028 -2.6458508 -1.1200443 -4.4859134 -394.7907 0 496600 -394.7907 -394.7907 -0.21213615 -0.13178011 0.1672354 -0.67186373 -394.7907 0 496700 -394.7907 -394.7907 0.093440151 0.092232005 0.022251517 0.16583693 -394.7907 0 496800 -394.7907 -394.7907 0.052031206 0.079003717 0.075342337 0.0017475643 -394.7907 0 496900 -394.7907 -394.7907 0.027001134 0.045205848 -0.022987767 0.058785321 -394.7907 0 497000 -394.7907 -394.7907 0.0088415072 0.0011344593 0.013987063 0.011402999 -394.7907 0 497030 -394.7907 -394.7907 0.049777043 0.035315913 0.027459368 0.086555849 -394.7907 0 Loop time of 1.0112 on 1 procs for 663 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.790106943 -394.790704442 -394.790704442 Force two-norm initial, final = 0.189633 0.000118866 Force max component initial, final = 0.159691 0.000104137 Final line search alpha, max atom move = 1 0.000104137 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87614 | 0.87614 | 0.87614 | 0.0 | 86.64 Neigh | 0.016397 | 0.016397 | 0.016397 | 0.0 | 1.62 Comm | 0.020098 | 0.020098 | 0.020098 | 0.0 | 1.99 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.07 Other | | 0.09767 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 497030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497030 -394.81825 -394.81825 -63.598605 -40.166339 39.85563 -190.48511 -394.81825 0 497100 -394.81918 -394.81918 22.228591 21.731872 31.961986 12.991914 -394.81918 0 497200 -394.8192 -394.8192 0.055927615 0.16936332 -0.077999186 0.076418713 -394.8192 0 497300 -394.8192 -394.8192 0.18526019 0.032954194 0.43519657 0.087629818 -394.8192 0 497400 -394.8192 -394.8192 -0.15296131 -0.2358585 0.054814388 -0.27783982 -394.8192 0 497500 -394.8192 -394.8192 -0.027855413 -0.022768186 -0.033776729 -0.027021323 -394.8192 0 497600 -394.8192 -394.8192 -0.002370403 -0.0082995252 0.0043443843 -0.0031560682 -394.8192 0 497700 -394.8192 -394.8192 -0.00094329271 0.0016540502 -0.0024310898 -0.0020528386 -394.8192 0 497800 -394.8192 -394.8192 -6.772988e-05 -6.0316579e-05 -7.4262887e-05 -6.8610175e-05 -394.8192 0 497900 -394.8192 -394.8192 -2.3771205e-07 -2.5439206e-08 -4.8323081e-07 -2.0446613e-07 -394.8192 0 498000 -394.8192 -394.8192 3.0924322e-08 2.7382192e-08 4.4249075e-08 2.1141699e-08 -394.8192 0 498075 -394.8192 -394.8192 8.3731618e-10 -1.8614147e-10 -1.2763047e-09 3.9743947e-09 -394.8192 0 Loop time of 2.09324 on 1 procs for 1045 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.818251244 -394.819204049 -394.819204049 Force two-norm initial, final = 0.25306 5.52068e-12 Force max component initial, final = 0.229145 4.78125e-12 Final line search alpha, max atom move = 1 4.78125e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7778 | 1.7778 | 1.7778 | 0.0 | 84.93 Neigh | 0.085556 | 0.085556 | 0.085556 | 0.0 | 4.09 Comm | 0.053581 | 0.053581 | 0.053581 | 0.0 | 2.56 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.0010858 | 0.0010858 | 0.0010858 | 0.0 | 0.05 Other | | 0.175 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 498075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498075 -394.85344 -394.85344 -70.269375 -18.345385 48.945061 -241.4078 -394.85344 0 498100 -394.85466 -394.85466 3.0573318 0.53927398 -0.39095314 9.0236745 -394.85466 0 498200 -394.85475 -394.85475 -2.8089499 -2.0292849 -3.5053561 -2.8922086 -394.85475 0 498300 -394.85476 -394.85476 -0.022316504 -0.4549518 0.58765078 -0.19964849 -394.85476 0 498400 -394.85476 -394.85476 -0.050545701 -0.14259438 -0.020957367 0.011914639 -394.85476 0 498500 -394.85476 -394.85476 -0.016530343 -0.005950872 -0.021955531 -0.021684627 -394.85476 0 498600 -394.85476 -394.85476 -0.013805286 -0.012966844 0.0045136302 -0.032962644 -394.85476 0 498700 -394.85476 -394.85476 -0.01455396 -0.014831026 -0.011770367 -0.017060486 -394.85476 0 498800 -394.85476 -394.85476 -0.00012523877 0.0017573441 -0.0020436788 -8.938164e-05 -394.85476 0 498900 -394.85476 -394.85476 -2.5754299e-08 -1.0309647e-05 8.1260418e-06 2.1063423e-06 -394.85476 0 499000 -394.85476 -394.85476 1.3173975e-08 2.5691234e-07 -1.6597042e-07 -5.1419998e-08 -394.85476 0 499100 -394.85476 -394.85476 -1.6944814e-09 1.8030431e-09 -4.8873943e-09 -1.9990932e-09 -394.85476 0 499200 -394.85476 -394.85476 3.4566716e-09 1.2961185e-09 5.9604662e-09 3.1134301e-09 -394.85476 0 499224 -394.85476 -394.85476 3.0918617e-09 5.4721189e-09 1.3738306e-10 3.666083e-09 -394.85476 0 Loop time of 2.30538 on 1 procs for 1149 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.853438983 -394.854758571 -394.854758571 Force two-norm initial, final = 0.311865 8.84589e-12 Force max component initial, final = 0.290354 6.58039e-12 Final line search alpha, max atom move = 1 6.58039e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9554 | 1.9554 | 1.9554 | 0.0 | 84.82 Neigh | 0.056171 | 0.056171 | 0.056171 | 0.0 | 2.44 Comm | 0.046982 | 0.046982 | 0.046982 | 0.0 | 2.04 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0012271 | 0.0012271 | 0.0012271 | 0.0 | 0.05 Other | | 0.2454 | | | 10.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 499224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499224 -394.89492 -394.89492 -87.206575 -12.166789 49.239528 -298.69246 -394.89492 0 499300 -394.89674 -394.89674 -1.7008387 3.077331 -12.22285 4.043003 -394.89674 0 499400 -394.89678 -394.89678 -0.85077424 -0.71805221 -1.3575071 -0.47676344 -394.89678 0 499500 -394.89678 -394.89678 -0.048016165 0.26108806 -0.16295191 -0.24218465 -394.89678 0 499600 -394.89678 -394.89678 -0.018816577 -0.020838413 -0.020415751 -0.015195567 -394.89678 0 499700 -394.89678 -394.89678 -0.0082031 -0.01179984 -0.0083421527 -0.0044673074 -394.89678 0 499800 -394.89678 -394.89678 -0.0028548334 -0.0040669771 -0.0028471879 -0.0016503352 -394.89678 0 499900 -394.89678 -394.89678 -0.0030543841 -0.0043908406 -0.0023936694 -0.0023786424 -394.89678 0 499914 -394.89678 -394.89678 -0.0007960369 0.00094306245 -0.0013827138 -0.0019484593 -394.89678 0 Loop time of 1.13698 on 1 procs for 690 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.894921323 -394.896783706 -394.896783706 Force two-norm initial, final = 0.38016 4.76285e-06 Force max component initial, final = 0.359186 2.34341e-06 Final line search alpha, max atom move = 1 2.34341e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97909 | 0.97909 | 0.97909 | 0.0 | 86.11 Neigh | 0.045243 | 0.045243 | 0.045243 | 0.0 | 3.98 Comm | 0.03098 | 0.03098 | 0.03098 | 0.0 | 2.72 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.06 Other | | 0.08087 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 499914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499914 -394.94309 -394.94309 -117.35726 -12.286423 42.767971 -382.55331 -394.94309 0 500000 -394.94604 -394.94604 -2.2915556 -4.7734095 -1.7224019 -0.3788554 -394.94604 0 500100 -394.94607 -394.94607 0.029532777 -0.29791659 -0.31947847 0.70599339 -394.94607 0 500200 -394.94608 -394.94608 -0.01504276 0.96748406 -0.92896631 -0.083646027 -394.94608 0 500300 -394.94608 -394.94608 -0.30948754 -0.90026911 -0.15252186 0.12432836 -394.94608 0 500400 -394.94608 -394.94608 -0.32231806 -0.42455982 0.21340356 -0.75579793 -394.94608 0 500500 -394.94608 -394.94608 -0.026749411 -0.054575441 0.034108603 -0.059781394 -394.94608 0 500600 -394.94608 -394.94608 -0.012125738 -0.009244095 -0.010594583 -0.016538535 -394.94608 0 500700 -394.94608 -394.94608 0.00024798219 -0.012390351 0.0045716709 0.0085626267 -394.94608 0 500800 -394.94608 -394.94608 -6.4397951e-05 -3.1569391e-05 -7.5478768e-05 -8.6145695e-05 -394.94608 0 500900 -394.94608 -394.94608 -2.708889e-07 9.356508e-07 -1.1580832e-06 -5.9023428e-07 -394.94608 0 501000 -394.94608 -394.94608 1.1009751e-07 1.0062087e-07 1.4109561e-07 8.8576061e-08 -394.94608 0 501100 -394.94608 -394.94608 -6.1505907e-10 -1.6334284e-09 -6.2185384e-10 4.1010501e-10 -394.94608 0 501150 -394.94608 -394.94608 -1.0799015e-09 -9.0551506e-10 -1.1604982e-09 -1.1736911e-09 -394.94608 0 Loop time of 2.40953 on 1 procs for 1236 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.943089235 -394.946077798 -394.946077798 Force two-norm initial, final = 0.481352 2.55625e-12 Force max component initial, final = 0.459922 1.41131e-12 Final line search alpha, max atom move = 1 1.41131e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.074 | 2.074 | 2.074 | 0.0 | 86.08 Neigh | 0.064499 | 0.064499 | 0.064499 | 0.0 | 2.68 Comm | 0.062057 | 0.062057 | 0.062057 | 0.0 | 2.58 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0012455 | 0.0012455 | 0.0012455 | 0.0 | 0.05 Other | | 0.2074 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 84 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 : 501150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501150 -394.99944 -394.99944 -100.25799 52.038631 45.03033 -397.84292 -394.99944 0 501200 -395.00213 -395.00213 27.966988 38.447888 54.437295 -8.9842204 -395.00213 0 501300 -395.00226 -395.00226 1.3091184 1.2776047 1.3711151 1.2786353 -395.00226 0 501400 -395.00226 -395.00226 0.86066587 -0.30867354 2.1214668 0.76920431 -395.00226 0 501500 -395.00226 -395.00226 -0.02742733 0.080479236 -0.064439661 -0.098321566 -395.00226 0 501600 -395.00226 -395.00226 0.022647277 0.023702836 0.030519158 0.013719837 -395.00226 0 501700 -395.00226 -395.00226 -0.00034877087 -0.00086823187 -0.0006155281 0.00043744737 -395.00226 0 501713 -395.00226 -395.00226 6.3354948e-06 3.5143198e-05 1.9416102e-05 -3.5552816e-05 -395.00226 0 Loop time of 1.16905 on 1 procs for 563 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.999435433 -395.002257105 -395.002257105 Force two-norm initial, final = 0.503327 7.54379e-08 Force max component initial, final = 0.478149 4.274e-08 Final line search alpha, max atom move = 1 4.274e-08 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99985 | 0.99985 | 0.99985 | 0.0 | 85.53 Neigh | 0.043925 | 0.043925 | 0.043925 | 0.0 | 3.76 Comm | 0.048325 | 0.048325 | 0.048325 | 0.0 | 4.13 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.05 Other | | 0.07624 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 501713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501713 -395.05509 -395.05509 -3.6046129 200.05422 51.168558 -262.03662 -395.05509 0 501800 -395.05622 -395.05622 0.91315004 0.59330605 1.0249162 1.1212278 -395.05622 0 501900 -395.05623 -395.05623 0.51935972 0.6158325 0.41065382 0.53159284 -395.05623 0 502000 -395.05623 -395.05623 0.3744282 0.33187733 0.64712191 0.14428535 -395.05623 0 502100 -395.05623 -395.05623 0.4830702 0.037005953 0.94471395 0.46749069 -395.05623 0 502200 -395.05623 -395.05623 0.022900242 0.10612491 -0.0029609874 -0.0344632 -395.05623 0 502300 -395.05623 -395.05623 0.026047103 0.059114916 -0.065561292 0.084587684 -395.05623 0 502400 -395.05623 -395.05623 0.013957712 -0.01179001 0.033165909 0.020497236 -395.05623 0 502500 -395.05623 -395.05623 -0.0012677897 -0.0013597673 -0.0029398005 0.00049619883 -395.05623 0 502600 -395.05623 -395.05623 -8.725009e-05 -7.0570953e-05 -0.00048093265 0.00028975334 -395.05623 0 502700 -395.05623 -395.05623 -8.9244296e-05 0.00022082891 3.7148778e-05 -0.00052571057 -395.05623 0 502705 -395.05623 -395.05623 6.1920502e-05 4.4874042e-05 3.8589066e-05 0.0001022984 -395.05623 0 Loop time of 1.37814 on 1 procs for 992 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.055087102 -395.056228321 -395.056228321 Force two-norm initial, final = 0.410317 3.47874e-07 Force max component initial, final = 0.31485 1.22956e-07 Final line search alpha, max atom move = 1 1.22956e-07 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1535 | 1.1535 | 1.1535 | 0.0 | 83.70 Neigh | 0.075125 | 0.075125 | 0.075125 | 0.0 | 5.45 Comm | 0.041811 | 0.041811 | 0.041811 | 0.0 | 3.03 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.07 Other | | 0.1065 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 502705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502705 -395.10009 -395.10009 15.894916 200.81499 41.452198 -194.58244 -395.10009 0 502800 -395.10073 -395.10073 -0.84376287 -0.8306865 -1.0512125 -0.64938958 -395.10073 0 502900 -395.10074 -395.10074 0.078971589 0.52785486 -0.30588229 0.014942197 -395.10074 0 503000 -395.10074 -395.10074 -0.12346537 -0.049541578 0.14602103 -0.46687555 -395.10074 0 503100 -395.10074 -395.10074 0.11167764 0.11651092 -0.039761103 0.25828311 -395.10074 0 503200 -395.10074 -395.10074 0.021139472 0.0092321549 0.10014689 -0.045960627 -395.10074 0 503300 -395.10074 -395.10074 0.0038138743 -0.002301598 0.0068216514 0.0069215696 -395.10074 0 503400 -395.10074 -395.10074 0.0053995572 -0.0035099387 0.010858576 0.0088500339 -395.10074 0 503500 -395.10074 -395.10074 -8.9710349e-05 -7.7185073e-05 -0.00011558333 -7.6362646e-05 -395.10074 0 503600 -395.10074 -395.10074 -4.7275459e-06 -8.8312319e-06 -7.6507641e-06 2.2993581e-06 -395.10074 0 503700 -395.10074 -395.10074 -9.247248e-07 3.7897107e-07 -7.465964e-07 -2.4065491e-06 -395.10074 0 503772 -395.10074 -395.10074 -1.0960586e-08 2.6022532e-07 -4.7276798e-08 -2.4583028e-07 -395.10074 0 Loop time of 1.55904 on 1 procs for 1067 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100089934 -395.10073736 -395.10073736 Force two-norm initial, final = 0.345484 4.40446e-10 Force max component initial, final = 0.241275 3.12549e-10 Final line search alpha, max atom move = 1 3.12549e-10 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3719 | 1.3719 | 1.3719 | 0.0 | 87.99 Neigh | 0.011168 | 0.011168 | 0.011168 | 0.0 | 0.72 Comm | 0.038488 | 0.038488 | 0.038488 | 0.0 | 2.47 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010736 | 0.0010736 | 0.0010736 | 0.0 | 0.07 Other | | 0.1363 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 503772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503772 -395.13559 -395.13559 -23.954427 78.878168 34.101146 -184.8426 -395.13559 0 503800 -395.1361 -395.1361 -3.5387757 3.1547677 -7.5122774 -6.2588174 -395.1361 0 503900 -395.13617 -395.13617 2.3801381 2.5032951 2.320567 2.3165523 -395.13617 0 504000 -395.13617 -395.13617 0.50596729 0.60285554 0.74428751 0.1707588 -395.13617 0 504100 -395.13617 -395.13617 -0.92529012 -1.2908032 -0.97256717 -0.51249997 -395.13617 0 504200 -395.13617 -395.13617 -0.067495788 -0.088133588 -0.058347017 -0.056006758 -395.13617 0 504300 -395.13617 -395.13617 0.019524016 0.018654142 0.011660628 0.028257278 -395.13617 0 504400 -395.13617 -395.13617 0.00017697524 -0.00047585532 0.00080672891 0.00020005213 -395.13617 0 504500 -395.13617 -395.13617 3.7712042e-07 0.00022993953 -0.00027546374 4.6655563e-05 -395.13617 0 504600 -395.13617 -395.13617 -2.7914845e-08 -1.6869034e-06 1.2639845e-06 3.391744e-07 -395.13617 0 504646 -395.13617 -395.13617 -1.3822421e-08 -1.7268327e-08 -1.4472255e-08 -9.7266818e-09 -395.13617 0 Loop time of 1.71756 on 1 procs for 874 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135588421 -395.136167121 -395.136167121 Force two-norm initial, final = 0.251774 3.66783e-11 Force max component initial, final = 0.222082 2.07424e-11 Final line search alpha, max atom move = 1 2.07424e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 84.94 Neigh | 0.049903 | 0.049903 | 0.049903 | 0.0 | 2.91 Comm | 0.076098 | 0.076098 | 0.076098 | 0.0 | 4.43 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.05 Other | | 0.1315 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 504646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504646 -395.16541 -395.16541 -49.618267 -26.299971 38.063988 -160.61882 -395.16541 0 504700 -395.1658 -395.1658 -2.6387417 -8.7129699 -5.024769 5.8215138 -395.1658 0 504800 -395.16581 -395.16581 3.0726906 4.1179526 3.2618377 1.8382815 -395.16581 0 504900 -395.16582 -395.16582 0.25175616 0.33152595 0.28064608 0.14309646 -395.16582 0 505000 -395.16582 -395.16582 -0.37952876 -0.50843115 -0.31494859 -0.31520654 -395.16582 0 505100 -395.16582 -395.16582 -0.015347538 -0.032259829 0.011269977 -0.025052762 -395.16582 0 505200 -395.16582 -395.16582 -0.10298437 -0.063388352 -0.074686919 -0.17087783 -395.16582 0 505300 -395.16582 -395.16582 0.022633402 0.0093673297 0.028061272 0.030471603 -395.16582 0 505400 -395.16582 -395.16582 1.58724e-05 0.00013338938 0.0010565538 -0.0011423259 -395.16582 0 505500 -395.16582 -395.16582 4.4625669e-06 7.7357138e-06 3.7258925e-06 1.9260945e-06 -395.16582 0 505600 -395.16582 -395.16582 8.3059796e-10 -1.1829658e-07 7.0429043e-08 5.035933e-08 -395.16582 0 505700 -395.16582 -395.16582 2.6808443e-10 1.2287984e-09 3.3962501e-09 -3.8207952e-09 -395.16582 0 505789 -395.16582 -395.16582 2.5715855e-09 7.7575793e-09 -2.9605958e-09 2.9177731e-09 -395.16582 0 Loop time of 2.04095 on 1 procs for 1143 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.165405603 -395.165816178 -395.165816178 Force two-norm initial, final = 0.206369 1.12515e-11 Force max component initial, final = 0.192961 9.31853e-12 Final line search alpha, max atom move = 1 9.31853e-12 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7284 | 1.7284 | 1.7284 | 0.0 | 84.69 Neigh | 0.03462 | 0.03462 | 0.03462 | 0.0 | 1.70 Comm | 0.070771 | 0.070771 | 0.070771 | 0.0 | 3.47 Output | 0.012456 | 0.012456 | 0.012456 | 0.0 | 0.61 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.06 Other | | 0.1936 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 58 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 : 505789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505789 -395.19032 -395.19032 -62.629777 -119.54901 42.239709 -110.58003 -395.19032 0 505800 -395.19044 -395.19044 3.077344 -2.9600812 17.278071 -5.0859579 -395.19044 0 505900 -395.19048 -395.19048 0.086012585 0.26435082 0.17248063 -0.17879369 -395.19048 0 506000 -395.19048 -395.19048 0.24739794 0.13834425 0.18336877 0.42048081 -395.19048 0 506100 -395.19048 -395.19048 0.21103571 0.10728225 0.15048534 0.37533954 -395.19048 0 506200 -395.19048 -395.19048 0.010888657 0.045050134 0.010213582 -0.022597746 -395.19048 0 506300 -395.19048 -395.19048 -0.0039890212 -0.016053048 0.013586078 -0.0095000935 -395.19048 0 506400 -395.19048 -395.19048 0.0038863434 0.00054540666 0.0056107296 0.005502894 -395.19048 0 506500 -395.19048 -395.19048 5.2306377e-05 0.00037635083 0.00020932385 -0.00042875555 -395.19048 0 506600 -395.19048 -395.19048 8.1313259e-09 1.6099895e-07 -1.5799866e-07 2.1393687e-08 -395.19048 0 506700 -395.19048 -395.19048 -4.2857942e-09 -9.2469858e-09 4.7499777e-09 -8.3603744e-09 -395.19048 0 506800 -395.19048 -395.19048 -7.3786285e-10 -1.5149344e-09 5.736335e-12 -7.0439046e-10 -395.19048 0 506900 -395.19048 -395.19048 -2.1458819e-09 -2.3634621e-09 -2.6002111e-09 -1.4739725e-09 -395.19048 0 506936 -395.19048 -395.19048 -2.3842073e-09 -1.9936846e-09 -1.8518321e-09 -3.3071053e-09 -395.19048 0 Loop time of 2.04135 on 1 procs for 1147 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.190323666 -395.190483286 -395.190483286 Force two-norm initial, final = 0.203941 5.2328e-12 Force max component initial, final = 0.143605 3.97256e-12 Final line search alpha, max atom move = 1 3.97256e-12 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7962 | 1.7962 | 1.7962 | 0.0 | 87.99 Neigh | 0.016756 | 0.016756 | 0.016756 | 0.0 | 0.82 Comm | 0.071173 | 0.071173 | 0.071173 | 0.0 | 3.49 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.05 Other | | 0.1559 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 506936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506936 -395.20696 -395.20696 -63.366019 -195.24751 48.120927 -42.971472 -395.20696 0 507000 -395.20701 -395.20701 0.24784019 -1.2242679 2.1448008 -0.17701238 -395.20701 0 507100 -395.20701 -395.20701 0.030649347 0.12177636 0.1400258 -0.16985412 -395.20701 0 507200 -395.20701 -395.20701 0.057039573 0.087888554 0.056566774 0.026663391 -395.20701 0 507300 -395.20701 -395.20701 -0.010666977 -0.022309316 -0.023997901 0.014306285 -395.20701 0 507390 -395.20701 -395.20701 -0.00038981081 -0.00054597072 -0.00075995523 0.00013649352 -395.20701 0 Loop time of 0.606026 on 1 procs for 454 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.206963951 -395.207013769 -395.207013769 Force two-norm initial, final = 0.247179 1.19033e-06 Force max component initial, final = 0.234511 9.12545e-07 Final line search alpha, max atom move = 1 9.12545e-07 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5301 | 0.5301 | 0.5301 | 0.0 | 87.47 Neigh | 0.01804 | 0.01804 | 0.01804 | 0.0 | 2.98 Comm | 0.013394 | 0.013394 | 0.013394 | 0.0 | 2.21 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.08 Other | | 0.04391 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 507390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507390 -395.20999 -395.20999 -35.614426 -202.31426 57.007342 38.463634 -395.20999 0 507400 -395.21013 -395.21013 1.0136638 0.42395693 -1.4296578 4.0466924 -395.21013 0 507500 -395.21014 -395.21014 -1.9980225 -2.0614855 -2.3458613 -1.5867206 -395.21014 0 507600 -395.21014 -395.21014 -0.25600073 -0.18023276 -0.043545237 -0.5442242 -395.21014 0 507700 -395.21014 -395.21014 -0.14577031 -0.25962234 -0.0076759764 -0.1700126 -395.21014 0 507800 -395.21014 -395.21014 0.037618394 0.098650124 0.027198099 -0.012993039 -395.21014 0 507900 -395.21014 -395.21014 0.026563652 0.017449754 0.04370925 0.01853195 -395.21014 0 508000 -395.21014 -395.21014 0.025564701 0.045473564 0.035328394 -0.0041078559 -395.21014 0 508100 -395.21014 -395.21014 -0.022004753 -0.055185902 -0.042843242 0.032014885 -395.21014 0 508139 -395.21014 -395.21014 -0.01425182 0.01225216 -0.039541796 -0.015465824 -395.21014 0 Loop time of 1.41224 on 1 procs for 749 steps with 116 atoms 56.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.209986836 -395.210140672 -395.210140672 Force two-norm initial, final = 0.258966 6.21282e-05 Force max component initial, final = 0.242979 4.74795e-05 Final line search alpha, max atom move = 1 4.74795e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 85.82 Neigh | 0.0073104 | 0.0073104 | 0.0073104 | 0.0 | 0.52 Comm | 0.054225 | 0.054225 | 0.054225 | 0.0 | 3.84 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.1376 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 508139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508139 -395.19598 -395.19598 23.552051 -104.46598 47.634519 127.48762 -395.19598 0 508200 -395.19638 -395.19638 -0.17236429 0.26427046 0.17692576 -0.95828908 -395.19638 0 508300 -395.19638 -395.19638 -0.01771123 0.015490904 -0.02182302 -0.046801574 -395.19638 0 508400 -395.19638 -395.19638 0.14186746 0.0050714318 0.11643629 0.30409467 -395.19638 0 508500 -395.19638 -395.19638 0.010833099 0.0036336444 0.018094983 0.010770669 -395.19638 0 508600 -395.19638 -395.19638 0.0064140859 -0.0037313161 0.016590218 0.0063833555 -395.19638 0 508700 -395.19638 -395.19638 0.00051311714 0.00092253127 0.00010554904 0.00051127111 -395.19638 0 508800 -395.19638 -395.19638 0.00043545997 0.00092261232 -4.9239176e-05 0.00043300676 -395.19638 0 508900 -395.19638 -395.19638 2.8163763e-08 1.9177878e-07 1.7142256e-07 -2.7871006e-07 -395.19638 0 509000 -395.19638 -395.19638 1.5466468e-08 5.024094e-09 4.2522455e-08 -1.1471458e-09 -395.19638 0 509088 -395.19638 -395.19638 8.0830829e-09 1.1437246e-08 3.9277709e-09 8.8842319e-09 -395.19638 0 Loop time of 1.24064 on 1 procs for 949 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.195982494 -395.196384129 -395.196384129 Force two-norm initial, final = 0.215421 1.81982e-11 Force max component initial, final = 0.153106 1.37387e-11 Final line search alpha, max atom move = 1 1.37387e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0643 | 1.0643 | 1.0643 | 0.0 | 85.79 Neigh | 0.050709 | 0.050709 | 0.050709 | 0.0 | 4.09 Comm | 0.027321 | 0.027321 | 0.027321 | 0.0 | 2.20 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.08 Other | | 0.09708 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 509088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509088 -395.1536 -395.1536 99.607767 77.958087 -11.922746 232.78796 -395.1536 0 509100 -395.15409 -395.15409 59.454358 102.50186 105.88808 -30.02687 -395.15409 0 509200 -395.15424 -395.15424 -5.3558166 -6.7928489 4.3771072 -13.651708 -395.15424 0 509300 -395.15424 -395.15424 -0.19173674 -0.27704389 -0.084349576 -0.21381676 -395.15424 0 509400 -395.15424 -395.15424 -0.36383965 -0.22416612 -0.24530648 -0.62204636 -395.15424 0 509500 -395.15424 -395.15424 -0.13242001 -0.23615357 -0.10697314 -0.054133318 -395.15424 0 509600 -395.15424 -395.15424 0.063174155 0.14952078 0.044490713 -0.0044890303 -395.15424 0 509700 -395.15424 -395.15424 0.053403566 0.0064990544 0.082629284 0.071082359 -395.15424 0 509800 -395.15424 -395.15424 0.0026185307 0.010212973 -0.008606634 0.006249253 -395.15424 0 509834 -395.15424 -395.15424 -0.038224201 -0.030425022 -0.029491241 -0.054756341 -395.15424 0 Loop time of 1.0777 on 1 procs for 746 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153598039 -395.154236894 -395.154236894 Force two-norm initial, final = 0.303913 8.7128e-05 Force max component initial, final = 0.279576 6.57577e-05 Final line search alpha, max atom move = 1 6.57577e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91668 | 0.91668 | 0.91668 | 0.0 | 85.06 Neigh | 0.034455 | 0.034455 | 0.034455 | 0.0 | 3.20 Comm | 0.046402 | 0.046402 | 0.046402 | 0.0 | 4.31 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.07 Other | | 0.07916 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 78 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 : 509834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509834 -395.12062 -395.12062 52.420487 -43.950175 -18.561386 219.77302 -395.12062 0 509900 -395.1215 -395.1215 1.766242 1.5847903 1.8170835 1.8968524 -395.1215 0 510000 -395.12152 -395.12152 -1.2866196 0.6252783 -2.745545 -1.7395922 -395.12152 0 510100 -395.12152 -395.12152 -0.2546758 -0.23199724 -0.58392244 0.051892267 -395.12152 0 510200 -395.12152 -395.12152 -0.14679665 -0.10938657 -0.14499374 -0.18600965 -395.12152 0 510300 -395.12152 -395.12152 -0.095611116 -0.02903439 -0.14571467 -0.11208428 -395.12152 0 510400 -395.12152 -395.12152 -0.10255803 -0.11171453 -0.11555437 -0.080405192 -395.12152 0 510500 -395.12152 -395.12152 -0.14119357 -0.14696672 -0.11303289 -0.16358111 -395.12152 0 510600 -395.12152 -395.12152 0.02214199 0.012443844 0.027368797 0.026613329 -395.12152 0 510700 -395.12152 -395.12152 0.066446799 0.009904233 0.14292627 0.046509891 -395.12152 0 510800 -395.12152 -395.12152 0.0029670804 -0.0029779327 0.00069461228 0.011184562 -395.12152 0 510900 -395.12152 -395.12152 -0.00049016995 0.0027550678 -0.0010328884 -0.0031926893 -395.12152 0 511000 -395.12152 -395.12152 0.00144712 0.0013358544 0.00099693958 0.0020085661 -395.12152 0 511100 -395.12152 -395.12152 -4.7088608e-07 -2.2091956e-08 -4.5982373e-06 3.207671e-06 -395.12152 0 511200 -395.12152 -395.12152 -6.6605838e-06 -6.8393593e-06 -6.1602077e-06 -6.9821844e-06 -395.12152 0 511286 -395.12152 -395.12152 -2.3131438e-08 -4.0532891e-08 -2.2764749e-08 -6.0966727e-09 -395.12152 0 Loop time of 1.79864 on 1 procs for 1452 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120622313 -395.121520839 -395.121520839 Force two-norm initial, final = 0.285318 7.60408e-11 Force max component initial, final = 0.26398 4.86954e-11 Final line search alpha, max atom move = 1 4.86954e-11 Iterations, force evaluations = 1452 2904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5675 | 1.5675 | 1.5675 | 0.0 | 87.15 Neigh | 0.026573 | 0.026573 | 0.026573 | 0.0 | 1.48 Comm | 0.042163 | 0.042163 | 0.042163 | 0.0 | 2.34 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.02 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.09 Other | | 0.1605 | | | 8.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 511286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511286 -395.07895 -395.07895 93.856982 16.43792 -58.119977 323.253 -395.07895 0 511300 -395.08047 -395.08047 -1.847238 15.475986 -3.3659717 -17.651728 -395.08047 0 511400 -395.0807 -395.0807 -0.37385299 -0.055899266 -0.88821833 -0.17744138 -395.0807 0 511500 -395.08071 -395.08071 -0.59821067 -0.62275078 -0.25241999 -0.91946125 -395.08071 0 511600 -395.08071 -395.08071 -0.3385743 -0.4257214 -0.57420237 -0.015799128 -395.08071 0 511700 -395.08071 -395.08071 0.035798895 0.1148869 -0.00076224014 -0.006727971 -395.08071 0 511800 -395.08071 -395.08071 0.025482832 0.031336176 -0.0045646749 0.049676995 -395.08071 0 511900 -395.08071 -395.08071 0.0073907541 0.028619052 0.0050709749 -0.011517764 -395.08071 0 511984 -395.08071 -395.08071 0.0088145311 0.0072640412 0.021326244 -0.0021466924 -395.08071 0 Loop time of 0.98897 on 1 procs for 698 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.078953456 -395.080705607 -395.080705607 Force two-norm initial, final = 0.413313 3.25206e-05 Force max component initial, final = 0.388306 2.56255e-05 Final line search alpha, max atom move = 1 2.56255e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86146 | 0.86146 | 0.86146 | 0.0 | 87.11 Neigh | 0.044765 | 0.044765 | 0.044765 | 0.0 | 4.53 Comm | 0.020537 | 0.020537 | 0.020537 | 0.0 | 2.08 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.07 Other | | 0.06132 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 511984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511984 -395.03632 -395.03632 95.31693 42.65438 -88.725164 332.02157 -395.03632 0 512000 -395.03777 -395.03777 -1.5039201 -8.2796751 -7.7045715 11.472486 -395.03777 0 512100 -395.03798 -395.03798 -1.7975297 1.5019553 -5.3069611 -1.5875832 -395.03798 0 512200 -395.03799 -395.03799 0.22748803 0.10313413 -0.047605623 0.62693557 -395.03799 0 512300 -395.03799 -395.03799 0.2297288 0.39187513 0.020194279 0.27711698 -395.03799 0 512400 -395.03799 -395.03799 0.48088448 0.52019906 0.54862894 0.37382543 -395.03799 0 512500 -395.03799 -395.03799 0.13319835 0.14382477 0.1252583 0.13051198 -395.03799 0 512600 -395.03799 -395.03799 0.0034509212 0.0050583456 0.0054679522 -0.00017353422 -395.03799 0 512700 -395.03799 -395.03799 -1.6595837e-05 -0.00035177095 -0.0021249587 0.0024269421 -395.03799 0 512800 -395.03799 -395.03799 -1.2751321e-06 2.6326227e-06 -8.511081e-07 -5.6069109e-06 -395.03799 0 512900 -395.03799 -395.03799 6.3239887e-08 4.7289783e-08 7.828547e-08 6.4144409e-08 -395.03799 0 512960 -395.03799 -395.03799 1.5268971e-09 1.2344401e-09 1.679046e-09 1.6672051e-09 -395.03799 0 Loop time of 1.50357 on 1 procs for 976 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.036324481 -395.037992771 -395.037992771 Force two-norm initial, final = 0.432587 3.5394e-12 Force max component initial, final = 0.3989 2.01796e-12 Final line search alpha, max atom move = 1 2.01796e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2694 | 1.2694 | 1.2694 | 0.0 | 84.43 Neigh | 0.051094 | 0.051094 | 0.051094 | 0.0 | 3.40 Comm | 0.044572 | 0.044572 | 0.044572 | 0.0 | 2.96 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.07 Other | | 0.1372 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 512960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512960 -394.99299 -394.99299 60.794648 25.715071 -98.149526 254.8184 -394.99299 0 513000 -394.99385 -394.99385 4.417389 2.9922492 5.764781 4.4951369 -394.99385 0 513100 -394.9939 -394.9939 -0.24001144 -0.16719581 -0.45882924 -0.094009265 -394.9939 0 513200 -394.9939 -394.9939 0.10310282 0.28860582 0.23190615 -0.21120352 -394.9939 0 513300 -394.9939 -394.9939 0.005682443 0.010948581 0.0099156481 -0.0038169003 -394.9939 0 513400 -394.9939 -394.9939 -0.0047335461 -0.0012927649 -0.020067567 0.0071596936 -394.9939 0 513500 -394.9939 -394.9939 -0.00048608312 -0.00056262467 0.001057478 -0.0019531027 -394.9939 0 513600 -394.9939 -394.9939 2.4964374e-05 2.8533595e-05 3.6323725e-05 1.0035801e-05 -394.9939 0 513700 -394.9939 -394.9939 2.4210636e-06 8.4287955e-07 1.7441934e-06 4.6761178e-06 -394.9939 0 513800 -394.9939 -394.9939 1.8717516e-08 3.2953613e-08 7.7162286e-09 1.5482705e-08 -394.9939 0 513871 -394.9939 -394.9939 -2.2450796e-09 -6.416268e-11 -2.5924117e-09 -4.0786646e-09 -394.9939 0 Loop time of 1.67888 on 1 procs for 911 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.992990216 -394.993897769 -394.993897769 Force two-norm initial, final = 0.340621 5.96178e-12 Force max component initial, final = 0.306188 4.90011e-12 Final line search alpha, max atom move = 1 4.90011e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4458 | 1.4458 | 1.4458 | 0.0 | 86.11 Neigh | 0.048393 | 0.048393 | 0.048393 | 0.0 | 2.88 Comm | 0.036182 | 0.036182 | 0.036182 | 0.0 | 2.16 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.05 Other | | 0.1475 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 513871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513871 -394.94949 -394.94949 62.80785 33.631578 -72.184228 226.9762 -394.94949 0 513900 -394.95009 -394.95009 12.053063 21.55195 7.8942129 6.7130251 -394.95009 0 514000 -394.95015 -394.95015 -4.4918709 5.7112588 -16.553915 -2.6329562 -394.95015 0 514100 -394.95015 -394.95015 -0.27529258 0.1874173 -0.36422795 -0.64906708 -394.95015 0 514200 -394.95015 -394.95015 0.29194366 0.7162097 0.20218792 -0.042566632 -394.95015 0 514281 -394.95015 -394.95015 0.06354184 0.060202184 0.05899538 0.071427956 -394.95015 0 Loop time of 0.38797 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.949488629 -394.950151284 -394.950151284 Force two-norm initial, final = 0.297576 0.000162394 Force max component initial, final = 0.27276 8.58257e-05 Final line search alpha, max atom move = 1 8.58257e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32225 | 0.32225 | 0.32225 | 0.0 | 83.06 Neigh | 0.024082 | 0.024082 | 0.024082 | 0.0 | 6.21 Comm | 0.011127 | 0.011127 | 0.011127 | 0.0 | 2.87 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.09 Other | | 0.03006 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 514281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514281 -394.91023 -394.91023 78.078416 50.470338 -36.653675 220.41859 -394.91023 0 514300 -394.9107 -394.9107 -6.2249619 -0.12874605 -12.722328 -5.8238118 -394.9107 0 514400 -394.91078 -394.91078 -0.17690182 -0.26682574 0.32373981 -0.58761953 -394.91078 0 514500 -394.91078 -394.91078 0.15159851 0.061820349 0.12079683 0.27217834 -394.91078 0 514600 -394.91078 -394.91078 0.30475631 0.56109586 0.22620377 0.1269693 -394.91078 0 514700 -394.91078 -394.91078 0.026970163 -0.37963583 0.053145092 0.40740122 -394.91078 0 514800 -394.91078 -394.91078 0.0017573659 0.0078382887 0.0061371442 -0.0087033354 -394.91078 0 514900 -394.91078 -394.91078 -0.00080877883 -0.0040998951 -0.0059179565 0.0075915152 -394.91078 0 515000 -394.91078 -394.91078 0.00016988844 0.0048643895 -0.0061986723 0.0018439481 -394.91078 0 515100 -394.91078 -394.91078 3.2825039e-05 2.1531624e-05 4.6276733e-05 3.0666761e-05 -394.91078 0 515200 -394.91078 -394.91078 4.0602497e-09 -6.8816941e-08 1.9584037e-09 7.9039287e-08 -394.91078 0 515243 -394.91078 -394.91078 2.1521532e-08 -1.8498612e-08 5.7927996e-08 2.513521e-08 -394.91078 0 Loop time of 1.68375 on 1 procs for 962 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.910232861 -394.91078452 -394.91078452 Force two-norm initial, final = 0.281837 8.22426e-11 Force max component initial, final = 0.264907 6.96381e-11 Final line search alpha, max atom move = 1 6.96381e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5232 | 1.5232 | 1.5232 | 0.0 | 90.47 Neigh | 0.024922 | 0.024922 | 0.024922 | 0.0 | 1.48 Comm | 0.026593 | 0.026593 | 0.026593 | 0.0 | 1.58 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.06 Other | | 0.1077 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 515243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515243 -394.87954 -394.87954 84.651087 55.617365 -12.319969 210.65586 -394.87954 0 515300 -394.87994 -394.87994 -19.558107 -18.799774 -13.519944 -26.354603 -394.87994 0 515400 -394.87996 -394.87996 0.81482107 0.54175528 1.5404624 0.36224551 -394.87996 0 515500 -394.87996 -394.87996 -0.16068048 -0.12988398 -0.10501573 -0.24714174 -394.87996 0 515600 -394.87996 -394.87996 0.23739407 0.35787442 0.46739803 -0.11309025 -394.87996 0 515700 -394.87996 -394.87996 0.069504765 0.089288184 0.078499619 0.040726493 -394.87996 0 515800 -394.87996 -394.87996 0.01565902 0.029464728 0.026088877 -0.0085765447 -394.87996 0 515900 -394.87996 -394.87996 0.0036950898 0.0085023888 0.0010150242 0.0015678563 -394.87996 0 516000 -394.87996 -394.87996 -0.004959617 -0.0019497697 -0.011968412 -0.00096066904 -394.87996 0 516100 -394.87996 -394.87996 -0.00018195923 -0.00021511011 -0.00012208515 -0.00020868243 -394.87996 0 516200 -394.87996 -394.87996 -2.7941398e-05 -2.4591064e-05 -2.973393e-05 -2.9499202e-05 -394.87996 0 516300 -394.87996 -394.87996 1.2341196e-05 1.2378152e-05 1.2130713e-05 1.2514723e-05 -394.87996 0 516400 -394.87996 -394.87996 1.5104264e-08 -2.2581182e-08 2.6592461e-08 4.1301514e-08 -394.87996 0 516500 -394.87996 -394.87996 7.4814304e-09 9.6912851e-09 6.2420481e-09 6.510958e-09 -394.87996 0 516525 -394.87996 -394.87996 -1.0540734e-09 6.5095918e-10 -7.4342067e-10 -3.0697587e-09 -394.87996 0 Loop time of 2.04918 on 1 procs for 1282 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.879540578 -394.879956958 -394.879956958 Force two-norm initial, final = 0.266445 4.44226e-12 Force max component initial, final = 0.253207 3.68961e-12 Final line search alpha, max atom move = 1 3.68961e-12 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.766 | 1.766 | 1.766 | 0.0 | 86.18 Neigh | 0.049408 | 0.049408 | 0.049408 | 0.0 | 2.41 Comm | 0.048843 | 0.048843 | 0.048843 | 0.0 | 2.38 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.01 Modify | 0.0012848 | 0.0012848 | 0.0012848 | 0.0 | 0.06 Other | | 0.1833 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 516525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516525 -394.86052 -394.86052 80.612461 48.384549 6.5100016 186.94283 -394.86052 0 516600 -394.86075 -394.86075 -1.3138482 -5.6608143 0.22978392 1.4894858 -394.86075 0 516700 -394.86077 -394.86077 -0.039728128 -0.018762014 -0.16978052 0.069358151 -394.86077 0 516800 -394.86077 -394.86077 -0.23196024 -0.031985338 -0.21277025 -0.45112514 -394.86077 0 516900 -394.86077 -394.86077 -0.81384172 -0.59527033 -0.74075148 -1.1055034 -394.86077 0 517000 -394.86077 -394.86077 -0.022339548 -0.014494189 -0.045697526 -0.0068269297 -394.86077 0 517100 -394.86077 -394.86077 -0.0017242955 -0.0044735282 0.00076240949 -0.0014617679 -394.86077 0 517200 -394.86077 -394.86077 -0.00019976729 -0.00068968636 0.00016869292 -7.8308436e-05 -394.86077 0 517300 -394.86077 -394.86077 -1.4017165e-07 2.3459902e-06 8.1371493e-07 -3.5802201e-06 -394.86077 0 517400 -394.86077 -394.86077 -9.0254711e-10 -4.775636e-09 1.038853e-08 -8.3205351e-09 -394.86077 0 517418 -394.86077 -394.86077 9.7829899e-10 3.3291095e-10 1.1261863e-09 1.4757997e-09 -394.86077 0 Loop time of 1.05363 on 1 procs for 893 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.860516966 -394.860765615 -394.860765615 Force two-norm initial, final = 0.234216 2.68093e-12 Force max component initial, final = 0.224735 1.77406e-12 Final line search alpha, max atom move = 1 1.77406e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90943 | 0.90943 | 0.90943 | 0.0 | 86.31 Neigh | 0.037118 | 0.037118 | 0.037118 | 0.0 | 3.52 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 2.52 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.09 Other | | 0.07945 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 517418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517418 -394.8546 -394.8546 62.271422 24.533075 23.756669 138.52452 -394.8546 0 517500 -394.8547 -394.8547 -2.5265236 -0.89113125 0.91863198 -7.6070716 -394.8547 0 517600 -394.8547 -394.8547 -0.20979564 -0.30784938 -0.15210085 -0.16943669 -394.8547 0 517700 -394.85471 -394.85471 -0.57931967 -1.1814999 -0.41254635 -0.14391272 -394.85471 0 517800 -394.85471 -394.85471 -0.05397799 -0.016019697 -0.1583437 0.012429424 -394.85471 0 517900 -394.85471 -394.85471 -0.037653728 -0.088579782 -0.054312193 0.02993079 -394.85471 0 517971 -394.85471 -394.85471 0.0053049314 -0.0013698394 0.018667505 -0.0013828716 -394.85471 0 Loop time of 0.695584 on 1 procs for 553 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.854604583 -394.854705107 -394.854705107 Force two-norm initial, final = 0.172339 2.84169e-05 Force max component initial, final = 0.166551 2.24471e-05 Final line search alpha, max atom move = 1 2.24471e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60955 | 0.60955 | 0.60955 | 0.0 | 87.63 Neigh | 0.017079 | 0.017079 | 0.017079 | 0.0 | 2.46 Comm | 0.016433 | 0.016433 | 0.016433 | 0.0 | 2.36 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.02 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.09 Other | | 0.0518 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 517971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517971 -394.86139 -394.86139 32.333045 -12.729854 40.83284 68.89615 -394.86139 0 518000 -394.86145 -394.86145 0.51639857 5.4383476 -0.47683334 -3.4123186 -394.86145 0 518100 -394.86146 -394.86146 0.13889936 0.43927967 -0.019564303 -0.0030172798 -394.86146 0 518200 -394.86146 -394.86146 -0.087369564 -0.014009225 -0.13091197 -0.11718749 -394.86146 0 518300 -394.86146 -394.86146 -0.0010392891 0.0023822344 -0.0014286141 -0.0040714875 -394.86146 0 518400 -394.86146 -394.86146 0.0042101414 -0.0046240222 -0.0089622725 0.026216719 -394.86146 0 518500 -394.86146 -394.86146 -0.00021905869 -0.0057954255 0.0035373934 0.001600856 -394.86146 0 518600 -394.86146 -394.86146 0.0026100967 0.0033598501 0.0050912492 -0.00062080917 -394.86146 0 518700 -394.86146 -394.86146 -0.0017786906 -0.00047701952 -0.00331475 -0.0015443024 -394.86146 0 518800 -394.86146 -394.86146 -5.050453e-05 -4.1873697e-05 -5.8136065e-05 -5.1503829e-05 -394.86146 0 518900 -394.86146 -394.86146 -1.7753394e-08 1.7714436e-08 8.9939811e-08 -1.6091443e-07 -394.86146 0 519000 -394.86146 -394.86146 -1.6770695e-08 -1.5182644e-08 -1.255859e-08 -2.2570852e-08 -394.86146 0 519100 -394.86146 -394.86146 2.5406525e-09 3.3453542e-09 3.6217498e-09 6.5485351e-10 -394.86146 0 519151 -394.86146 -394.86146 4.7070655e-10 -1.0719867e-10 3.4324082e-10 1.1760775e-09 -394.86146 0 Loop time of 1.7895 on 1 procs for 1180 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.861391376 -394.861456144 -394.861456144 Force two-norm initial, final = 0.100751 1.65179e-12 Force max component initial, final = 0.0828427 1.4141e-12 Final line search alpha, max atom move = 1 1.4141e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5811 | 1.5811 | 1.5811 | 0.0 | 88.35 Neigh | 0.0082965 | 0.0082965 | 0.0082965 | 0.0 | 0.46 Comm | 0.047287 | 0.047287 | 0.047287 | 0.0 | 2.64 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.07 Other | | 0.1514 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 519151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519151 -394.87908 -394.87908 3.3870149 -45.492625 59.621766 -3.9680963 -394.87908 0 519200 -394.87925 -394.87925 0.063803306 -0.071968234 0.036089605 0.22728855 -394.87925 0 519300 -394.87925 -394.87925 0.90616786 0.75664567 0.75074817 1.2111097 -394.87925 0 519400 -394.87925 -394.87925 -0.4431905 -0.69479625 -0.66531163 0.0305364 -394.87925 0 519500 -394.87925 -394.87925 -0.23169 -0.37647972 -0.34721543 0.028625136 -394.87925 0 519600 -394.87925 -394.87925 -0.040518103 -0.055579759 -0.030871955 -0.035102594 -394.87925 0 519700 -394.87925 -394.87925 0.0057780027 0.0026530366 0.00051600698 0.014164965 -394.87925 0 519800 -394.87925 -394.87925 0.0059185001 0.0033707401 0.0081231196 0.0062616406 -394.87925 0 519900 -394.87925 -394.87925 -0.00053702909 -0.00073868682 -0.00084146513 -3.0935332e-05 -394.87925 0 520000 -394.87925 -394.87925 -9.8161877e-09 -8.7092369e-08 1.9990869e-08 3.7652937e-08 -394.87925 0 520100 -394.87925 -394.87925 3.0965248e-08 2.2727128e-08 3.7864898e-08 3.2303718e-08 -394.87925 0 520200 -394.87925 -394.87925 -2.984124e-09 1.9743932e-09 -6.8555489e-09 -4.0712164e-09 -394.87925 0 520210 -394.87925 -394.87925 -2.0713809e-10 -1.0882776e-09 -3.3399705e-10 8.0086038e-10 -394.87925 0 Loop time of 1.58674 on 1 procs for 1059 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.879082683 -394.879253198 -394.879253198 Force two-norm initial, final = 0.0998416 2.66352e-12 Force max component initial, final = 0.0716931 1.30872e-12 Final line search alpha, max atom move = 1 1.30872e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4028 | 1.4028 | 1.4028 | 0.0 | 88.41 Neigh | 0.017702 | 0.017702 | 0.017702 | 0.0 | 1.12 Comm | 0.026201 | 0.026201 | 0.026201 | 0.0 | 1.65 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.06 Other | | 0.1388 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 13 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 : 520210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520210 -394.90497 -394.90497 -10.14253 -52.722457 86.552029 -64.257164 -394.90497 0 520300 -394.90531 -394.90531 0.14345227 -0.49549744 -0.18331549 1.1091697 -394.90531 0 520400 -394.90531 -394.90531 0.76992426 1.249838 0.4567613 0.60317343 -394.90531 0 520500 -394.90531 -394.90531 -0.13268119 -0.16149912 -0.28653329 0.049988855 -394.90531 0 520600 -394.90531 -394.90531 0.0022882407 0.010596881 -0.003155111 -0.0005770477 -394.90531 0 520700 -394.90531 -394.90531 6.7474203e-05 -4.6252726e-05 5.7741362e-05 0.00019093397 -394.90531 0 520800 -394.90531 -394.90531 3.7787065e-06 1.2233398e-05 -1.1785186e-06 2.8124042e-07 -394.90531 0 520900 -394.90531 -394.90531 4.1075054e-09 2.7711882e-08 -7.3605061e-09 -8.0288594e-09 -394.90531 0 520946 -394.90531 -394.90531 -1.1995522e-07 -1.0079597e-07 -1.4385324e-07 -1.1521644e-07 -394.90531 0 Loop time of 1.40442 on 1 procs for 736 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.904971284 -394.905310175 -394.905310175 Force two-norm initial, final = 0.154714 2.53607e-10 Force max component initial, final = 0.104073 1.72938e-10 Final line search alpha, max atom move = 1 1.72938e-10 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2151 | 1.2151 | 1.2151 | 0.0 | 86.52 Neigh | 0.030621 | 0.030621 | 0.030621 | 0.0 | 2.18 Comm | 0.047318 | 0.047318 | 0.047318 | 0.0 | 3.37 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.05 Other | | 0.1105 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 35 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 : 520946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520946 -394.93579 -394.93579 -14.650158 -41.703139 116.36275 -118.61008 -394.93579 0 521000 -394.93632 -394.93632 3.2714133 2.6477066 1.2025896 5.9639437 -394.93632 0 521100 -394.93633 -394.93633 0.55381667 0.78003589 -0.53136986 1.412784 -394.93633 0 521200 -394.93633 -394.93633 -0.295323 -1.2459926 -0.19414095 0.55416453 -394.93633 0 521300 -394.93633 -394.93633 0.19862326 -0.48331136 0.55222738 0.52695376 -394.93633 0 521400 -394.93633 -394.93633 0.008896291 0.00085540395 0.0090711829 0.016762286 -394.93633 0 521500 -394.93633 -394.93633 -0.00025520515 0.0008295552 -0.0017463536 0.00015118292 -394.93633 0 521600 -394.93633 -394.93633 -0.00034875317 -0.00081552093 -0.00089897887 0.0006682403 -394.93633 0 521700 -394.93633 -394.93633 2.7736565e-08 2.2177641e-06 -2.4727089e-07 -1.8872835e-06 -394.93633 0 521800 -394.93633 -394.93633 1.2944232e-08 1.3761118e-08 6.3349226e-09 1.8736656e-08 -394.93633 0 521811 -394.93633 -394.93633 5.1986222e-09 -6.8283438e-09 1.8833951e-10 2.2235871e-08 -394.93633 0 Loop time of 1.13567 on 1 procs for 865 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.935785108 -394.936333337 -394.936333337 Force two-norm initial, final = 0.21643 2.92353e-11 Force max component initial, final = 0.142613 2.67384e-11 Final line search alpha, max atom move = 1 2.67384e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98347 | 0.98347 | 0.98347 | 0.0 | 86.60 Neigh | 0.019575 | 0.019575 | 0.019575 | 0.0 | 1.72 Comm | 0.021751 | 0.021751 | 0.021751 | 0.0 | 1.92 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.07 Other | | 0.1099 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 521811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521811 -394.9691 -394.9691 -39.989813 -40.546398 118.9361 -198.35914 -394.9691 0 521900 -394.97017 -394.97017 1.3814176 8.4534276 -3.0950697 -1.2141052 -394.97017 0 522000 -394.97018 -394.97018 0.64280737 0.59064045 0.45202038 0.88576129 -394.97018 0 522100 -394.97018 -394.97018 0.29861731 0.32774217 -0.0025235703 0.57063334 -394.97018 0 522200 -394.97018 -394.97018 -0.21239274 -0.52561078 -0.078796885 -0.03277055 -394.97018 0 522300 -394.97018 -394.97018 -0.046745741 0.025021599 -0.074618941 -0.09063988 -394.97018 0 522400 -394.97018 -394.97018 -0.062677443 0.042668919 0.27220721 -0.50290846 -394.97018 0 522500 -394.97018 -394.97018 0.082278511 -0.0015480516 0.15464918 0.093734403 -394.97018 0 522600 -394.97018 -394.97018 0.018355124 0.023534756 0.047213355 -0.015682739 -394.97018 0 522700 -394.97018 -394.97018 -0.0033998824 0.020570213 -0.004251374 -0.026518486 -394.97018 0 522800 -394.97018 -394.97018 0.019900811 0.0067039401 0.01633453 0.036663963 -394.97018 0 522900 -394.97018 -394.97018 -0.0035538673 -0.0094497547 -0.0019734563 0.00076160925 -394.97018 0 523000 -394.97018 -394.97018 -6.6660218e-06 -3.7331034e-06 6.9699547e-05 -8.5964508e-05 -394.97018 0 523077 -394.97018 -394.97018 -1.2776024e-07 -9.5885538e-08 -3.179919e-07 3.0596711e-08 -394.97018 0 Loop time of 2.02239 on 1 procs for 1266 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.969101269 -394.970184476 -394.970184476 Force two-norm initial, final = 0.294924 7.75887e-10 Force max component initial, final = 0.238482 3.82173e-10 Final line search alpha, max atom move = 1 3.82173e-10 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7135 | 1.7135 | 1.7135 | 0.0 | 84.72 Neigh | 0.015615 | 0.015615 | 0.015615 | 0.0 | 0.77 Comm | 0.087829 | 0.087829 | 0.087829 | 0.0 | 4.34 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0012035 | 0.0012035 | 0.0012035 | 0.0 | 0.06 Other | | 0.2041 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 523077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523077 -395.0055 -395.0055 -94.449617 -56.355792 83.847055 -310.84011 -395.0055 0 523100 -395.00733 -395.00733 -8.7174262 -3.1057018 -8.6119249 -14.434652 -395.00733 0 523200 -395.00764 -395.00764 20.644596 12.328539 19.128711 30.476537 -395.00764 0 523300 -395.00765 -395.00765 -0.26995185 -0.27237067 0.57052034 -1.1080052 -395.00765 0 523400 -395.00765 -395.00765 0.094858289 -0.17567635 0.32556785 0.13468337 -395.00765 0 523500 -395.00765 -395.00765 -0.02106086 -0.025113608 -0.0094477326 -0.028621238 -395.00765 0 523600 -395.00765 -395.00765 0.020288139 0.048937825 0.0071801615 0.0047464294 -395.00765 0 523700 -395.00765 -395.00765 0.0054175167 -0.0027202242 0.015668224 0.0033045506 -395.00765 0 523800 -395.00765 -395.00765 0.00069884194 0.0030619089 -0.014659788 0.013694404 -395.00765 0 523900 -395.00765 -395.00765 0.00012815348 0.00032428779 0.0001585922 -9.8419545e-05 -395.00765 0 524000 -395.00765 -395.00765 -1.896719e-05 -7.8576886e-05 -5.3974437e-05 7.5649753e-05 -395.00765 0 524100 -395.00765 -395.00765 5.0196004e-05 0.00016980089 8.0163847e-05 -9.9376724e-05 -395.00765 0 524200 -395.00765 -395.00765 2.5538554e-08 3.0610205e-08 1.0558276e-08 3.5447179e-08 -395.00765 0 524300 -395.00765 -395.00765 -8.4934981e-09 -2.4889132e-08 -1.4164026e-09 8.2504009e-10 -395.00765 0 524358 -395.00765 -395.00765 2.7251494e-09 -3.3843911e-09 1.9785558e-08 -8.225719e-09 -395.00765 0 Loop time of 2.19324 on 1 procs for 1281 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.005502319 -395.007648172 -395.007648172 Force two-norm initial, final = 0.409463 2.8163e-11 Force max component initial, final = 0.373661 2.3773e-11 Final line search alpha, max atom move = 1 2.3773e-11 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9079 | 1.9079 | 1.9079 | 0.0 | 86.99 Neigh | 0.029215 | 0.029215 | 0.029215 | 0.0 | 1.33 Comm | 0.068822 | 0.068822 | 0.068822 | 0.0 | 3.14 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.01 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.06 Other | | 0.1858 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 524358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524358 -395.0444 -395.0444 -83.602691 0.076839302 32.830545 -283.71546 -395.0444 0 524400 -395.04579 -395.04579 -32.383707 -8.8012081 -14.116097 -74.233818 -395.04579 0 524500 -395.04589 -395.04589 -4.0616851 -9.9610544 1.776256 -4.000257 -395.04589 0 524600 -395.04589 -395.04589 -0.64583366 -1.0554682 -1.2737051 0.39167228 -395.04589 0 524700 -395.04589 -395.04589 -0.2579944 0.029779462 -0.33101814 -0.47274451 -395.04589 0 524800 -395.04589 -395.04589 0.022150049 0.027240691 0.025824999 0.013384458 -395.04589 0 524900 -395.04589 -395.04589 0.11648958 0.22307201 0.048229254 0.078167491 -395.04589 0 525000 -395.04589 -395.04589 0.0043940635 0.0093110794 0.015237965 -0.011366853 -395.04589 0 525100 -395.04589 -395.04589 -0.0037835482 -0.0040215284 -0.0033703259 -0.0039587904 -395.04589 0 525200 -395.04589 -395.04589 -0.00023594731 -0.00024357338 -0.00055913434 9.486578e-05 -395.04589 0 525282 -395.04589 -395.04589 -0.00011843343 0.00020720746 -0.00015977769 -0.00040273006 -395.04589 0 Loop time of 1.68145 on 1 procs for 924 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044395364 -395.045890356 -395.045890356 Force two-norm initial, final = 0.357551 1.0865e-06 Force max component initial, final = 0.34097 4.84087e-07 Final line search alpha, max atom move = 1 4.84087e-07 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4387 | 1.4387 | 1.4387 | 0.0 | 85.56 Neigh | 0.084244 | 0.084244 | 0.084244 | 0.0 | 5.01 Comm | 0.025398 | 0.025398 | 0.025398 | 0.0 | 1.51 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.013102 | 0.013102 | 0.013102 | 0.0 | 0.78 Other | | 0.1198 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 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 : 525282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525282 -395.07676 -395.07676 -40.530563 96.796157 -14.809699 -203.57815 -395.07676 0 525300 -395.07736 -395.07736 4.6706612 -24.860844 19.592041 19.280787 -395.07736 0 525400 -395.07747 -395.07747 1.5236847 0.35302336 1.4863671 2.7316635 -395.07747 0 525500 -395.07747 -395.07747 0.089055373 0.19050235 0.12585776 -0.049193989 -395.07747 0 525600 -395.07747 -395.07747 0.13966034 0.29300599 0.077790338 0.04818468 -395.07747 0 525700 -395.07747 -395.07747 0.1000805 0.12303589 0.2426763 -0.065470699 -395.07747 0 525800 -395.07747 -395.07747 -0.0051038034 -0.029449895 0.011532606 0.0026058798 -395.07747 0 525900 -395.07747 -395.07747 0.016408665 0.025641863 0.0091476959 0.014436436 -395.07747 0 526000 -395.07747 -395.07747 0.031302546 0.0012072952 0.045530033 0.047170311 -395.07747 0 526100 -395.07747 -395.07747 -1.2711141e-06 -9.3027095e-05 -5.4064723e-05 0.00014327848 -395.07747 0 526200 -395.07747 -395.07747 1.5935432e-05 5.3427409e-05 -1.2869616e-05 7.2485032e-06 -395.07747 0 526218 -395.07747 -395.07747 2.4495972e-05 -1.712786e-05 6.0505581e-05 3.0110197e-05 -395.07747 0 Loop time of 1.89326 on 1 procs for 936 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.076755832 -395.077471481 -395.077471481 Force two-norm initial, final = 0.279769 8.61122e-08 Force max component initial, final = 0.244613 7.26965e-08 Final line search alpha, max atom move = 1 7.26965e-08 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6724 | 1.6724 | 1.6724 | 0.0 | 88.33 Neigh | 0.028872 | 0.028872 | 0.028872 | 0.0 | 1.52 Comm | 0.026256 | 0.026256 | 0.026256 | 0.0 | 1.39 Output | 0.00024056 | 0.00024056 | 0.00024056 | 0.0 | 0.01 Modify | 0.0010512 | 0.0010512 | 0.0010512 | 0.0 | 0.06 Other | | 0.1644 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 62 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 : 526218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526218 -395.09774 -395.09774 8.7040318 205.12533 -41.967053 -137.04618 -395.09774 0 526300 -395.09809 -395.09809 -2.7717696 1.9463105 -7.1390379 -3.1225815 -395.09809 0 526400 -395.0981 -395.0981 0.24540584 0.22679843 0.38202821 0.1273909 -395.0981 0 526500 -395.0981 -395.0981 -0.40840192 -0.46412445 -0.32738685 -0.43369445 -395.0981 0 526600 -395.0981 -395.0981 -0.022628059 -0.016083638 -0.028567458 -0.02323308 -395.0981 0 526700 -395.0981 -395.0981 -0.0014105183 -0.0039239897 -0.00058573443 0.00027816909 -395.0981 0 526800 -395.0981 -395.0981 -0.0018163053 -0.00110627 0.00044024308 -0.0047828891 -395.0981 0 526834 -395.0981 -395.0981 -0.00058313477 0.0003162333 -0.0013586273 -0.00070701029 -395.0981 0 Loop time of 0.764398 on 1 procs for 616 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.097744888 -395.098095377 -395.098095377 Force two-norm initial, final = 0.303426 2.59521e-06 Force max component initial, final = 0.246444 1.63246e-06 Final line search alpha, max atom move = 1 1.63246e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64109 | 0.64109 | 0.64109 | 0.0 | 83.87 Neigh | 0.031623 | 0.031623 | 0.031623 | 0.0 | 4.14 Comm | 0.025628 | 0.025628 | 0.025628 | 0.0 | 3.35 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.07 Other | | 0.06536 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 526834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526834 -395.10858 -395.10858 26.465415 209.87718 -42.72954 -87.751396 -395.10858 0 526900 -395.10873 -395.10873 -5.0852327 -6.8883193 -5.499283 -2.868096 -395.10873 0 527000 -395.10873 -395.10873 0.20332655 -0.10852029 0.86225333 -0.14375338 -395.10873 0 527100 -395.10873 -395.10873 -0.24189192 -0.16790882 -0.23031955 -0.32744737 -395.10873 0 527200 -395.10873 -395.10873 -0.010582077 -0.0036801641 -0.024774053 -0.0032920143 -395.10873 0 527300 -395.10873 -395.10873 -0.0055150939 -0.0014062786 -0.024624824 0.0094858204 -395.10873 0 527400 -395.10873 -395.10873 -3.6982238e-05 -0.0011035496 -0.0004172229 0.0014098258 -395.10873 0 527500 -395.10873 -395.10873 -5.6812096e-06 -1.6077994e-05 -9.8223375e-06 8.8567029e-06 -395.10873 0 527600 -395.10873 -395.10873 1.4523319e-08 -1.6307983e-07 1.6800662e-07 3.8643164e-08 -395.10873 0 527700 -395.10873 -395.10873 7.5468439e-09 1.7655781e-08 8.1272516e-11 4.9034785e-09 -395.10873 0 527761 -395.10873 -395.10873 -6.5880794e-10 6.4939137e-10 2.4238462e-10 -2.8681998e-09 -395.10873 0 Loop time of 1.27587 on 1 procs for 927 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108579736 -395.108734361 -395.108734361 Force two-norm initial, final = 0.278878 4.45138e-12 Force max component initial, final = 0.252142 3.44644e-12 Final line search alpha, max atom move = 1 3.44644e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0979 | 1.0979 | 1.0979 | 0.0 | 86.05 Neigh | 0.017437 | 0.017437 | 0.017437 | 0.0 | 1.37 Comm | 0.056018 | 0.056018 | 0.056018 | 0.0 | 4.39 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.07 Other | | 0.1034 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 527761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527761 -395.11364 -395.11364 17.550097 132.12726 -37.228909 -42.248064 -395.11364 0 527800 -395.11368 -395.11368 0.98637494 2.1555248 -0.07065704 0.87425704 -395.11368 0 527900 -395.11368 -395.11368 -0.19255741 -0.43110113 -0.40028451 0.25371341 -395.11368 0 528000 -395.11368 -395.11368 -0.25041955 -0.47893629 -0.43467514 0.16235278 -395.11368 0 528100 -395.11368 -395.11368 -0.19632883 -0.3552521 -0.32604278 0.092308384 -395.11368 0 528200 -395.11368 -395.11368 0.070983526 0.19551904 0.11412363 -0.096692091 -395.11368 0 528300 -395.11368 -395.11368 -0.0065770119 -0.0037435052 -0.010916964 -0.0050705666 -395.11368 0 528400 -395.11368 -395.11368 -0.0001005339 -0.00030005237 9.8157415e-05 -9.9706751e-05 -395.11368 0 528500 -395.11368 -395.11368 1.3306904e-05 5.7808205e-05 -1.8647493e-05 7.5999868e-07 -395.11368 0 528600 -395.11368 -395.11368 1.2769812e-07 9.0902086e-08 1.9055392e-07 1.0163835e-07 -395.11368 0 528700 -395.11368 -395.11368 5.8922134e-09 1.1591253e-08 -1.0008493e-09 7.086237e-09 -395.11368 0 528788 -395.11368 -395.11368 2.6759923e-09 3.293082e-09 -3.9092654e-09 8.6441604e-09 -395.11368 0 Loop time of 1.69899 on 1 procs for 1027 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113641957 -395.113676912 -395.113676912 Force two-norm initial, final = 0.172693 1.56276e-11 Force max component initial, final = 0.158735 1.0386e-11 Final line search alpha, max atom move = 1 1.0386e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5203 | 1.5203 | 1.5203 | 0.0 | 89.48 Neigh | 0.010327 | 0.010327 | 0.010327 | 0.0 | 0.61 Comm | 0.02714 | 0.02714 | 0.02714 | 0.0 | 1.60 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.06 Other | | 0.14 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 528788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528788 -395.11527 -395.11527 5.246674 36.430427 -30.316878 9.6264738 -395.11527 0 528800 -395.11531 -395.11531 -1.417194 -3.8565623 -2.4201052 2.0250854 -395.11531 0 528900 -395.11532 -395.11532 0.064155989 -0.20613474 -0.11578041 0.51438312 -395.11532 0 529000 -395.11532 -395.11532 -0.19256172 -0.64359825 -0.50285844 0.56877154 -395.11532 0 529100 -395.11532 -395.11532 0.1052939 0.10343253 0.086529954 0.12591923 -395.11532 0 529200 -395.11532 -395.11532 0.0091289155 0.0015467346 0.025389379 0.00045063251 -395.11532 0 529300 -395.11532 -395.11532 4.7812416e-05 5.8495091e-05 4.7570722e-05 3.7371434e-05 -395.11532 0 529400 -395.11532 -395.11532 7.9867166e-07 8.0900798e-07 8.9844595e-07 6.8856105e-07 -395.11532 0 529500 -395.11532 -395.11532 2.0244318e-08 1.1405304e-08 2.4412478e-08 2.4915172e-08 -395.11532 0 529573 -395.11532 -395.11532 2.9929498e-09 4.5456712e-09 3.901531e-09 5.3164704e-10 -395.11532 0 Loop time of 0.832692 on 1 procs for 785 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115269904 -395.115316722 -395.115316722 Force two-norm initial, final = 0.0618283 7.4431e-12 Force max component initial, final = 0.0437676 5.46102e-12 Final line search alpha, max atom move = 1 5.46102e-12 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71609 | 0.71609 | 0.71609 | 0.0 | 86.00 Neigh | 0.0033722 | 0.0033722 | 0.0033722 | 0.0 | 0.40 Comm | 0.018782 | 0.018782 | 0.018782 | 0.0 | 2.26 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.09 Other | | 0.09356 | | | 11.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 529573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529573 -395.11194 -395.11194 -10.725358 -62.111854 -21.230874 51.166653 -395.11194 0 529600 -395.1121 -395.1121 1.2885739 0.68911439 0.99322158 2.1833857 -395.1121 0 529700 -395.11211 -395.11211 0.36985744 -0.0044807429 0.047351219 1.0667018 -395.11211 0 529800 -395.11211 -395.11211 -0.31311225 0.35603854 -0.76474279 -0.5306325 -395.11211 0 529900 -395.11211 -395.11211 0.28246027 0.19507867 0.50884556 0.14345657 -395.11211 0 530000 -395.11211 -395.11211 0.057291083 0.097177073 0.051273436 0.023422741 -395.11211 0 530100 -395.11211 -395.11211 0.0077434953 -0.0076879365 0.016094499 0.014823923 -395.11211 0 530200 -395.11211 -395.11211 -0.0036567393 0.013714555 -0.011564772 -0.013120002 -395.11211 0 530300 -395.11211 -395.11211 -0.0018608054 -0.0012973754 -0.0035809807 -0.00070405999 -395.11211 0 530400 -395.11211 -395.11211 2.2139597e-06 7.9386306e-06 -2.7180435e-05 2.5883683e-05 -395.11211 0 530500 -395.11211 -395.11211 -3.0342832e-07 -7.5758663e-07 -3.7381342e-07 2.2111509e-07 -395.11211 0 530598 -395.11211 -395.11211 4.7177289e-09 6.070552e-09 3.2370023e-09 4.8456323e-09 -395.11211 0 Loop time of 1.37062 on 1 procs for 1025 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111940739 -395.112106757 -395.112106757 Force two-norm initial, final = 0.107547 1.24426e-11 Force max component initial, final = 0.0746231 7.29412e-12 Final line search alpha, max atom move = 1 7.29412e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.183 | 1.183 | 1.183 | 0.0 | 86.31 Neigh | 0.010099 | 0.010099 | 0.010099 | 0.0 | 0.74 Comm | 0.026232 | 0.026232 | 0.026232 | 0.0 | 1.91 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.07 Other | | 0.1501 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 530598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530598 -395.09879 -395.09879 -40.045148 -170.19714 -21.047684 71.109378 -395.09879 0 530600 -395.09882 -395.09882 -27.710266 -32.499849 -22.361066 -28.269884 -395.09882 0 530700 -395.09906 -395.09906 -3.2554418 -6.4524633 1.7461908 -5.0600528 -395.09906 0 530800 -395.09906 -395.09906 -0.060653952 -0.061613287 -0.093766647 -0.026581922 -395.09906 0 530900 -395.09906 -395.09906 -0.015204614 -0.006233959 0.0137182 -0.053098084 -395.09906 0 531000 -395.09906 -395.09906 -0.010844212 -0.0088341664 -0.012593028 -0.011105442 -395.09906 0 531100 -395.09906 -395.09906 -9.812576e-05 -0.00076398848 -8.8853819e-05 0.00055846502 -395.09906 0 531200 -395.09906 -395.09906 -1.6513886e-05 -3.6088857e-05 2.3059533e-05 -3.6512334e-05 -395.09906 0 531300 -395.09906 -395.09906 1.3077222e-07 1.6057108e-07 5.3096309e-08 1.7864927e-07 -395.09906 0 531400 -395.09906 -395.09906 8.1618317e-09 3.2036166e-09 1.4697454e-08 6.584425e-09 -395.09906 0 531416 -395.09906 -395.09906 4.0609746e-09 6.1022796e-09 5.5593318e-09 5.2131233e-10 -395.09906 0 Loop time of 1.54271 on 1 procs for 818 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098789133 -395.099061752 -395.099061752 Force two-norm initial, final = 0.228772 1.24628e-11 Force max component initial, final = 0.204483 7.33313e-12 Final line search alpha, max atom move = 1 7.33313e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3159 | 1.3159 | 1.3159 | 0.0 | 85.30 Neigh | 0.0073831 | 0.0073831 | 0.0073831 | 0.0 | 0.48 Comm | 0.048663 | 0.048663 | 0.048663 | 0.0 | 3.15 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.06 Other | | 0.1697 | | | 11.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 531416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531416 -395.07183 -395.07183 -48.085192 -213.19165 -40.950434 109.88651 -395.07183 0 531500 -395.07228 -395.07228 -1.556771 -2.759147 -0.075873123 -1.835293 -395.07228 0 531600 -395.07229 -395.07229 -0.037046915 -0.048970388 -0.12883451 0.066664157 -395.07229 0 531700 -395.07229 -395.07229 -0.090126412 -0.10400486 -0.087828165 -0.078546206 -395.07229 0 531800 -395.07229 -395.07229 0.13718594 0.15370647 0.11458172 0.14326964 -395.07229 0 531900 -395.07229 -395.07229 0.0012361364 0.00035417435 0.0020409468 0.001313288 -395.07229 0 532000 -395.07229 -395.07229 0.00037114491 0.00010410424 0.00057639911 0.00043293137 -395.07229 0 532100 -395.07229 -395.07229 1.6230486e-05 1.089488e-05 2.9347992e-05 8.4485855e-06 -395.07229 0 532200 -395.07229 -395.07229 -8.3308946e-09 4.7358825e-08 -8.3905637e-09 -6.3960945e-08 -395.07229 0 532203 -395.07229 -395.07229 4.8162357e-09 -4.3934799e-08 8.7649836e-08 -2.926633e-08 -395.07229 0 Loop time of 1.13703 on 1 procs for 787 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.071832923 -395.072285972 -395.072285972 Force two-norm initial, final = 0.299617 1.26875e-10 Force max component initial, final = 0.256128 1.05292e-10 Final line search alpha, max atom move = 1 1.05292e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0117 | 1.0117 | 1.0117 | 0.0 | 88.98 Neigh | 0.012814 | 0.012814 | 0.012814 | 0.0 | 1.13 Comm | 0.0363 | 0.0363 | 0.0363 | 0.0 | 3.19 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.07 Other | | 0.07525 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 532203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532203 -395.03284 -395.03284 16.510579 -113.74647 -60.006177 223.28438 -395.03284 0 532300 -395.03398 -395.03398 3.035104 4.3746181 -1.7352587 6.4659525 -395.03398 0 532400 -395.03399 -395.03399 -0.69299749 0.13518391 -1.2802819 -0.9338945 -395.03399 0 532500 -395.03399 -395.03399 -0.97799481 -1.4411366 -0.96418355 -0.52866426 -395.03399 0 532600 -395.03399 -395.03399 -0.11017905 -0.12697013 -0.12469946 -0.078867562 -395.03399 0 532700 -395.03399 -395.03399 -0.083299798 -0.14879652 -0.13168078 0.030577909 -395.03399 0 532800 -395.03399 -395.03399 -0.035610998 0.00063126043 -0.037219504 -0.070244749 -395.03399 0 532900 -395.03399 -395.03399 -0.044998614 -0.0096031877 -0.03353919 -0.091853464 -395.03399 0 533000 -395.03399 -395.03399 -0.0061862304 -0.009032811 -0.0046131111 -0.0049127691 -395.03399 0 533100 -395.03399 -395.03399 -0.00045994966 -0.0010087533 0.00048538361 -0.00085647925 -395.03399 0 533200 -395.03399 -395.03399 -0.00046630393 -0.00080517048 -0.00026727355 -0.00032646775 -395.03399 0 533300 -395.03399 -395.03399 5.7727688e-06 4.9299867e-05 -4.4103269e-05 1.2121708e-05 -395.03399 0 533400 -395.03399 -395.03399 -3.7150543e-08 -9.5416382e-08 3.2102001e-08 -4.8137248e-08 -395.03399 0 533500 -395.03399 -395.03399 1.2950838e-09 3.499852e-09 -1.9491096e-09 2.334509e-09 -395.03399 0 533527 -395.03399 -395.03399 4.4747279e-09 4.9275894e-09 4.8144386e-09 3.6821557e-09 -395.03399 0 Loop time of 1.90929 on 1 procs for 1324 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.032843821 -395.033986715 -395.033986715 Force two-norm initial, final = 0.32586 9.78814e-12 Force max component initial, final = 0.268241 5.92115e-12 Final line search alpha, max atom move = 1 5.92115e-12 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7069 | 1.7069 | 1.7069 | 0.0 | 89.40 Neigh | 0.026491 | 0.026491 | 0.026491 | 0.0 | 1.39 Comm | 0.049559 | 0.049559 | 0.049559 | 0.0 | 2.60 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.06 Other | | 0.1248 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 58 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 : 533527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533527 -394.98921 -394.98921 89.753388 -11.603211 -68.071749 348.93512 -394.98921 0 533600 -394.99146 -394.99146 -7.4557332 -1.3204871 -8.7287777 -12.317935 -394.99146 0 533700 -394.99151 -394.99151 2.2577382 8.0559008 3.8822579 -5.1649442 -394.99151 0 533800 -394.99151 -394.99151 -0.5751226 -1.7207084 -0.14040672 0.13574728 -394.99151 0 533900 -394.99151 -394.99151 -0.0077702777 -0.03890228 0.073178556 -0.057587108 -394.99151 0 534000 -394.99151 -394.99151 0.016617031 0.064537993 0.007543919 -0.022230818 -394.99151 0 534100 -394.99151 -394.99151 0.004574511 0.022577159 0.039490612 -0.048344238 -394.99151 0 534200 -394.99151 -394.99151 0.032736957 0.017809743 0.037203209 0.043197919 -394.99151 0 534300 -394.99151 -394.99151 -0.020936983 -0.018037421 -0.026948797 -0.01782473 -394.99151 0 534400 -394.99151 -394.99151 -0.0039089449 -0.015601941 -0.0065861162 0.010461223 -394.99151 0 534500 -394.99151 -394.99151 -0.0015920847 0.00050082815 -0.0051082483 -0.00016883401 -394.99151 0 534600 -394.99151 -394.99151 0.00026732621 0.00079420929 -0.00044918765 0.00045695698 -394.99151 0 534700 -394.99151 -394.99151 0.00086886398 0.0012251892 0.00061933885 0.00076206394 -394.99151 0 534800 -394.99151 -394.99151 5.0247277e-07 5.7528271e-07 4.1524715e-07 5.1688844e-07 -394.99151 0 534900 -394.99151 -394.99151 1.3687758e-09 -1.6736719e-09 3.152307e-09 2.6276924e-09 -394.99151 0 535000 -394.99151 -394.99151 5.1644855e-10 5.3464058e-09 -1.1207885e-09 -2.6762717e-09 -394.99151 0 535031 -394.99151 -394.99151 -5.953954e-11 8.5659492e-10 -2.9604896e-10 -7.3916458e-10 -394.99151 0 Loop time of 2.15213 on 1 procs for 1504 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.989212997 -394.991514072 -394.991514072 Force two-norm initial, final = 0.449404 2.57261e-12 Force max component initial, final = 0.419215 1.02938e-12 Final line search alpha, max atom move = 1 1.02938e-12 Iterations, force evaluations = 1504 3008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8948 | 1.8948 | 1.8948 | 0.0 | 88.04 Neigh | 0.032221 | 0.032221 | 0.032221 | 0.0 | 1.50 Comm | 0.041748 | 0.041748 | 0.041748 | 0.0 | 1.94 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.02 Modify | 0.0015526 | 0.0015526 | 0.0015526 | 0.0 | 0.07 Other | | 0.1814 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 535031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535031 -394.94761 -394.94761 93.884346 7.3758031 -65.431134 339.70837 -394.94761 0 535100 -394.94952 -394.94952 2.2466317 6.5794834 -0.3562059 0.51661768 -394.94952 0 535200 -394.94956 -394.94956 3.9904557 6.689285 1.5637265 3.7183556 -394.94956 0 535300 -394.94956 -394.94956 -1.4811958 -0.99086211 -1.8499943 -1.6027311 -394.94956 0 535400 -394.94956 -394.94956 0.021001296 -0.11420009 -0.026419235 0.20362321 -394.94956 0 535500 -394.94956 -394.94956 -0.047144733 -0.039659263 -0.06053523 -0.041239705 -394.94956 0 535600 -394.94956 -394.94956 -0.061668374 -0.063435003 -0.080617566 -0.040952554 -394.94956 0 535700 -394.94956 -394.94956 -0.0032747074 -0.0025146937 -0.0064821866 -0.00082724204 -394.94956 0 535800 -394.94956 -394.94956 0.0023968784 0.0024369619 0.0024888911 0.002264782 -394.94956 0 535900 -394.94956 -394.94956 -4.8172875e-05 -4.9057588e-05 -2.9084677e-05 -6.637636e-05 -394.94956 0 536000 -394.94956 -394.94956 6.2698304e-08 9.0155359e-08 8.3317676e-08 1.4621876e-08 -394.94956 0 536036 -394.94956 -394.94956 -2.0117048e-07 -1.9259302e-07 -2.4374887e-07 -1.6716956e-07 -394.94956 0 Loop time of 1.01564 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.947610249 -394.949561906 -394.949561906 Force two-norm initial, final = 0.435387 4.24655e-10 Force max component initial, final = 0.408202 2.92977e-10 Final line search alpha, max atom move = 1 2.92977e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.874 | 0.874 | 0.874 | 0.0 | 86.05 Neigh | 0.027778 | 0.027778 | 0.027778 | 0.0 | 2.74 Comm | 0.027877 | 0.027877 | 0.027877 | 0.0 | 2.74 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00099969 | 0.00099969 | 0.00099969 | 0.0 | 0.10 Other | | 0.08479 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 536036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536036 -394.90669 -394.90669 85.914548 8.2452323 -50.631105 300.12952 -394.90669 0 536100 -394.90805 -394.90805 12.181442 11.84646 9.3613029 15.336564 -394.90805 0 536200 -394.90807 -394.90807 1.6027279 0.29624005 4.046044 0.46589962 -394.90807 0 536300 -394.90807 -394.90807 0.8641554 0.99136539 1.7736474 -0.17254659 -394.90807 0 536400 -394.90808 -394.90808 1.0089812 -2.1945455 1.6104783 3.6110109 -394.90808 0 536500 -394.90808 -394.90808 -0.0090146433 -0.010238362 -0.034850511 0.018044944 -394.90808 0 536600 -394.90808 -394.90808 0.00061780416 0.0024504951 0.00098598006 -0.0015830627 -394.90808 0 536700 -394.90808 -394.90808 -0.0002200187 -0.00017739184 -0.00020443267 -0.00027823159 -394.90808 0 536800 -394.90808 -394.90808 -5.5603842e-09 -7.6810638e-08 -8.9200603e-08 1.4933009e-07 -394.90808 0 536900 -394.90808 -394.90808 9.7349846e-09 -1.1684918e-08 1.9175477e-09 3.8972324e-08 -394.90808 0 537000 -394.90808 -394.90808 4.6980536e-10 2.2267768e-10 5.7923516e-10 6.0750323e-10 -394.90808 0 537049 -394.90808 -394.90808 -8.6159918e-10 -1.0865446e-09 -2.0599835e-09 5.6173061e-10 -394.90808 0 Loop time of 1.33443 on 1 procs for 1013 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.906689898 -394.908075681 -394.908075681 Force two-norm initial, final = 0.381299 3.00077e-12 Force max component initial, final = 0.360704 2.47636e-12 Final line search alpha, max atom move = 1 2.47636e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 88.17 Neigh | 0.023791 | 0.023791 | 0.023791 | 0.0 | 1.78 Comm | 0.029091 | 0.029091 | 0.029091 | 0.0 | 2.18 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.08 Other | | 0.1036 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 537049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537049 -394.86736 -394.86736 96.910981 35.244676 -31.648248 287.13652 -394.86736 0 537100 -394.86848 -394.86848 21.151431 32.143017 6.8789127 24.432364 -394.86848 0 537200 -394.86852 -394.86852 -0.89171174 -0.26912406 -1.2571505 -1.1488607 -394.86852 0 537300 -394.86852 -394.86852 -0.266904 -0.24098648 -0.31699922 -0.2427263 -394.86852 0 537400 -394.86852 -394.86852 0.022719668 0.02368662 0.034127737 0.010344648 -394.86852 0 537443 -394.86852 -394.86852 -0.00095536887 -0.0054386081 -0.0020746953 0.0046471968 -394.86852 0 Loop time of 0.457805 on 1 procs for 394 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867356848 -394.868522143 -394.868522143 Force two-norm initial, final = 0.362522 1.63423e-05 Force max component initial, final = 0.345142 6.53834e-06 Final line search alpha, max atom move = 1 6.53834e-06 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38609 | 0.38609 | 0.38609 | 0.0 | 84.33 Neigh | 0.024181 | 0.024181 | 0.024181 | 0.0 | 5.28 Comm | 0.012157 | 0.012157 | 0.012157 | 0.0 | 2.66 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.09 Other | | 0.03488 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 50 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 : 537443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537443 -394.83258 -394.83258 108.00104 66.563901 -13.784074 271.22329 -394.83258 0 537500 -394.83351 -394.83351 21.032028 33.529477 6.0905365 23.476071 -394.83351 0 537600 -394.83355 -394.83355 0.2030227 0.95058832 1.4607916 -1.8023118 -394.83355 0 537700 -394.83355 -394.83355 0.15706448 0.12939882 0.1432706 0.19852402 -394.83355 0 537800 -394.83355 -394.83355 -0.040339922 -0.24764485 0.053998639 0.072626443 -394.83355 0 537900 -394.83355 -394.83355 -0.016017186 -0.024194693 -0.01356832 -0.010288545 -394.83355 0 538000 -394.83355 -394.83355 -0.0024369683 -0.0019705661 -0.0034117562 -0.0019285826 -394.83355 0 538100 -394.83355 -394.83355 -0.022731723 -0.017490418 -0.015348258 -0.035356491 -394.83355 0 538200 -394.83355 -394.83355 0.00087182251 -0.0030084727 0.0067389439 -0.0011150036 -394.83355 0 538300 -394.83355 -394.83355 9.1095568e-06 1.5027506e-05 -5.3417243e-06 1.7642889e-05 -394.83355 0 538400 -394.83355 -394.83355 1.5144392e-07 6.2829142e-07 -1.5629075e-06 1.3889479e-06 -394.83355 0 538500 -394.83355 -394.83355 -5.2373016e-10 -1.6624157e-10 6.8771419e-10 -2.0926631e-09 -394.83355 0 538600 -394.83355 -394.83355 8.0742957e-10 -4.2066597e-10 1.2208017e-09 1.6221529e-09 -394.83355 0 538631 -394.83355 -394.83355 2.1262571e-09 2.3639264e-09 2.1655768e-09 1.8492681e-09 -394.83355 0 Loop time of 1.93526 on 1 procs for 1188 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.832581924 -394.833547286 -394.833547286 Force two-norm initial, final = 0.346228 4.94552e-12 Force max component initial, final = 0.326069 2.84233e-12 Final line search alpha, max atom move = 1 2.84233e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6691 | 1.6691 | 1.6691 | 0.0 | 86.25 Neigh | 0.037301 | 0.037301 | 0.037301 | 0.0 | 1.93 Comm | 0.06581 | 0.06581 | 0.06581 | 0.0 | 3.40 Output | 0.00026941 | 0.00026941 | 0.00026941 | 0.0 | 0.01 Modify | 0.013887 | 0.013887 | 0.013887 | 0.0 | 0.72 Other | | 0.1489 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 538631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538631 -394.80525 -394.80525 112.12481 88.290836 0.38495455 247.69864 -394.80525 0 538700 -394.80594 -394.80594 -2.4464789 -1.1165089 -3.7916801 -2.4312477 -394.80594 0 538800 -394.80596 -394.80596 -2.1515804 -1.2927482 -2.9837535 -2.1782393 -394.80596 0 538900 -394.80596 -394.80596 0.30697294 0.52454636 0.2318456 0.16452687 -394.80596 0 539000 -394.80596 -394.80596 0.2033885 0.25499958 -0.09387462 0.44904053 -394.80596 0 539100 -394.80596 -394.80596 0.16825418 -0.099054955 0.21782629 0.38599121 -394.80596 0 539200 -394.80596 -394.80596 0.021816345 0.017658312 0.032850926 0.014939797 -394.80596 0 539300 -394.80596 -394.80596 0.016192119 -0.0035388176 0.033868435 0.018246741 -394.80596 0 539400 -394.80596 -394.80596 0.00091462337 0.0054189425 0.00034962561 -0.003024698 -394.80596 0 539500 -394.80596 -394.80596 2.8850571e-05 -0.00010286154 6.2647159e-06 0.00018314853 -394.80596 0 539504 -394.80596 -394.80596 0.00012989104 7.7043963e-05 0.00010367061 0.00020895853 -394.80596 0 Loop time of 1.29572 on 1 procs for 873 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.805252539 -394.80596288 -394.80596288 Force two-norm initial, final = 0.323075 3.01e-07 Force max component initial, final = 0.297842 2.51255e-07 Final line search alpha, max atom move = 1 2.51255e-07 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0785 | 1.0785 | 1.0785 | 0.0 | 83.24 Neigh | 0.046264 | 0.046264 | 0.046264 | 0.0 | 3.57 Comm | 0.054469 | 0.054469 | 0.054469 | 0.0 | 4.20 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00078964 | 0.00078964 | 0.00078964 | 0.0 | 0.06 Other | | 0.1155 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 72 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 : 539504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539504 -394.78748 -394.78748 98.724101 81.892724 6.6422246 207.63736 -394.78748 0 539600 -394.78787 -394.78787 0.29815842 -1.8644207 2.227852 0.53104391 -394.78787 0 539700 -394.78788 -394.78788 -0.21304807 -0.14078173 0.13547763 -0.63384011 -394.78788 0 539800 -394.78788 -394.78788 0.19488253 -0.10192489 0.54763914 0.13893335 -394.78788 0 539900 -394.78788 -394.78788 0.12519634 0.096044155 0.12112149 0.15842339 -394.78788 0 540000 -394.78788 -394.78788 0.040244974 0.01211397 0.065435543 0.043185408 -394.78788 0 540100 -394.78788 -394.78788 0.00069783148 -0.00025994155 0.0015994241 0.0007540119 -394.78788 0 540200 -394.78788 -394.78788 0.00056572498 0.001268648 -7.9889617e-05 0.00050841654 -394.78788 0 540300 -394.78788 -394.78788 4.5030174e-07 2.0678231e-07 -1.7012996e-07 1.3142529e-06 -394.78788 0 540332 -394.78788 -394.78788 -4.9375487e-08 -5.4915445e-08 2.1020845e-08 -1.1423186e-07 -394.78788 0 Loop time of 0.87871 on 1 procs for 828 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.787482404 -394.787880096 -394.787880096 Force two-norm initial, final = 0.272132 1.55545e-10 Force max component initial, final = 0.249719 1.37381e-10 Final line search alpha, max atom move = 1 1.37381e-10 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74957 | 0.74957 | 0.74957 | 0.0 | 85.30 Neigh | 0.029678 | 0.029678 | 0.029678 | 0.0 | 3.38 Comm | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.57 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.02 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.09 Other | | 0.07588 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 540332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540332 -394.78005 -394.78005 64.101535 43.559064 9.0281921 139.71735 -394.78005 0 540400 -394.78016 -394.78016 -7.3254065 -0.46279943 -16.28984 -5.2235806 -394.78016 0 540500 -394.78017 -394.78017 -0.810451 -1.2319429 -0.61954684 -0.57986326 -394.78017 0 540600 -394.78017 -394.78017 -0.31964598 -0.29690877 -0.44582845 -0.21620072 -394.78017 0 540700 -394.78017 -394.78017 -0.070439917 0.091512357 0.031051414 -0.33388352 -394.78017 0 540800 -394.78017 -394.78017 0.40342079 -0.06595829 1.3566994 -0.080478743 -394.78017 0 540900 -394.78017 -394.78017 0.0010396373 -0.0042971456 0.015139318 -0.00772326 -394.78017 0 541000 -394.78017 -394.78017 0.0058618376 0.01275356 0.0018034557 0.003028497 -394.78017 0 541035 -394.78017 -394.78017 0.049645733 0.060373208 0.044691294 0.043872698 -394.78017 0 Loop time of 1.0825 on 1 procs for 703 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.780045844 -394.780169464 -394.780169464 Force two-norm initial, final = 0.177459 0.000105323 Force max component initial, final = 0.168062 7.26269e-05 Final line search alpha, max atom move = 1 7.26269e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96276 | 0.96276 | 0.96276 | 0.0 | 88.94 Neigh | 0.014517 | 0.014517 | 0.014517 | 0.0 | 1.34 Comm | 0.018943 | 0.018943 | 0.018943 | 0.0 | 1.75 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.07 Other | | 0.08542 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 541035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541035 -394.78274 -394.78274 18.290263 -10.08672 12.64869 52.30882 -394.78274 0 541100 -394.78279 -394.78279 2.151622 1.0748294 2.9954343 2.3846023 -394.78279 0 541200 -394.78279 -394.78279 0.58608183 1.0630067 0.64965565 0.045583088 -394.78279 0 541300 -394.78279 -394.78279 0.52644751 0.15164014 0.34226689 1.0854355 -394.78279 0 541400 -394.78279 -394.78279 -0.63334714 -0.84343286 -0.68879792 -0.36781065 -394.78279 0 541439 -394.78279 -394.78279 0.027276562 -0.08331516 0.072430741 0.092714106 -394.78279 0 Loop time of 0.401178 on 1 procs for 404 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 = -394.782742798 -394.782790166 -394.782790166 Force two-norm initial, final = 0.0693518 0.000180506 Force max component initial, final = 0.062927 0.000111529 Final line search alpha, max atom move = 1 0.000111529 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34811 | 0.34811 | 0.34811 | 0.0 | 86.77 Neigh | 0.0092962 | 0.0092962 | 0.0092962 | 0.0 | 2.32 Comm | 0.010927 | 0.010927 | 0.010927 | 0.0 | 2.72 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.10 Other | | 0.03238 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 541439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541439 -394.79506 -394.79506 -22.332627 -52.999016 20.117658 -34.116523 -394.79506 0 541500 -394.79527 -394.79527 0.52383759 -1.3804215 1.1121628 1.8397715 -394.79527 0 541600 -394.79527 -394.79527 -0.25661748 -0.22743455 -0.37245445 -0.16996344 -394.79527 0 541700 -394.79527 -394.79527 -0.62799862 -1.630751 -0.29200876 0.038763921 -394.79527 0 541800 -394.79527 -394.79527 -0.16439672 -0.21417732 -0.05755207 -0.22146076 -394.79527 0 541900 -394.79527 -394.79527 -0.083711813 0.033911932 -0.069826434 -0.21522094 -394.79527 0 542000 -394.79527 -394.79527 -0.040412762 0.010208297 -0.085416222 -0.046030362 -394.79527 0 542100 -394.79527 -394.79527 -0.015191442 -0.010371747 -0.03114 -0.0040625789 -394.79527 0 542200 -394.79527 -394.79527 -0.012017322 -0.016299822 -0.010319531 -0.0094326134 -394.79527 0 542300 -394.79527 -394.79527 8.8783262e-06 2.7664758e-05 -4.0594342e-05 3.9564563e-05 -394.79527 0 542400 -394.79527 -394.79527 1.3153252e-08 -3.6670154e-06 1.4438897e-06 2.2625855e-06 -394.79527 0 542423 -394.79527 -394.79527 1.4067823e-06 2.6069773e-06 5.2222583e-06 -3.6088888e-06 -394.79527 0 Loop time of 1.08642 on 1 procs for 984 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.795062712 -394.795274213 -394.795274213 Force two-norm initial, final = 0.0915036 8.85195e-09 Force max component initial, final = 0.0637581 6.28168e-09 Final line search alpha, max atom move = 1 6.28168e-09 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97177 | 0.97177 | 0.97177 | 0.0 | 89.45 Neigh | 0.0072291 | 0.0072291 | 0.0072291 | 0.0 | 0.67 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 2.23 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.08 Other | | 0.08209 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 542423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542423 -394.81622 -394.81622 -43.88109 -61.821847 35.607605 -105.42903 -394.81622 0 542500 -394.81672 -394.81672 0.34039043 -0.16384694 0.51668159 0.66833663 -394.81672 0 542600 -394.81672 -394.81672 -0.20761791 -0.23536472 -0.17161637 -0.21587264 -394.81672 0 542700 -394.81672 -394.81672 -0.30954068 -0.34172748 -0.076536682 -0.51035788 -394.81672 0 542800 -394.81672 -394.81672 -1.236341 -0.66904961 -1.9687723 -1.0712012 -394.81672 0 542900 -394.81672 -394.81672 -0.17202981 -0.24394297 -0.33436692 0.062220467 -394.81672 0 543000 -394.81672 -394.81672 -0.038365453 -0.0024808207 -0.043298249 -0.069317289 -394.81672 0 543100 -394.81672 -394.81672 -0.049963224 -0.00087691356 -0.045315559 -0.1036972 -394.81672 0 543200 -394.81672 -394.81672 -0.0013439088 0.0037541481 -0.0029620652 -0.0048238093 -394.81672 0 543300 -394.81672 -394.81672 0.011366234 0.0062501289 0.012855997 0.014992577 -394.81672 0 543400 -394.81672 -394.81672 -0.00066605111 -0.0034539837 -0.00022275379 0.0016785842 -394.81672 0 543500 -394.81672 -394.81672 0.00032462226 0.004638881 -0.0026291806 -0.0010358337 -394.81672 0 543600 -394.81672 -394.81672 -3.5555656e-05 -2.907792e-05 -3.7161284e-05 -4.0427763e-05 -394.81672 0 543700 -394.81672 -394.81672 2.2471758e-08 -1.9826882e-09 1.5156608e-08 5.4241355e-08 -394.81672 0 543713 -394.81672 -394.81672 8.4919008e-08 2.1496101e-07 -5.3040982e-08 9.2836996e-08 -394.81672 0 Loop time of 1.68978 on 1 procs for 1290 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.816223128 -394.816721049 -394.816721049 Force two-norm initial, final = 0.166137 2.9836e-10 Force max component initial, final = 0.126823 2.58574e-10 Final line search alpha, max atom move = 1 2.58574e-10 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5418 | 1.5418 | 1.5418 | 0.0 | 91.24 Neigh | 0.015944 | 0.015944 | 0.015944 | 0.0 | 0.94 Comm | 0.032236 | 0.032236 | 0.032236 | 0.0 | 1.91 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0011528 | 0.0011528 | 0.0011528 | 0.0 | 0.07 Other | | 0.09841 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 42 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 : 543713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543713 -394.84493 -394.84493 -50.595176 -44.271104 54.290779 -161.8052 -394.84493 0 543800 -394.84571 -394.84571 -3.8511743 -10.528821 5.0433195 -6.0680211 -394.84571 0 543900 -394.84572 -394.84572 0.61278682 2.6354009 -0.8347112 0.037670721 -394.84572 0 544000 -394.84572 -394.84572 -0.0054187637 -0.0074630995 -0.0040001762 -0.0047930154 -394.84572 0 544100 -394.84572 -394.84572 0.00053646148 0.0067267021 -0.013421874 0.0083045562 -394.84572 0 544200 -394.84572 -394.84572 -6.1609035e-05 -0.00024073944 -7.5306093e-05 0.00013121842 -394.84572 0 544300 -394.84572 -394.84572 -7.5586578e-05 -8.6897283e-05 -9.0733196e-05 -4.9129255e-05 -394.84572 0 544400 -394.84572 -394.84572 -1.4586345e-06 -2.5314366e-06 6.9284027e-07 -2.5373071e-06 -394.84572 0 544500 -394.84572 -394.84572 2.4137885e-09 -6.3024446e-09 3.7418297e-09 9.8019804e-09 -394.84572 0 544505 -394.84572 -394.84572 -7.9594669e-09 3.1010924e-08 -6.0684104e-08 5.7947794e-09 -394.84572 0 Loop time of 1.16704 on 1 procs for 792 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.844929783 -394.845722643 -394.845722643 Force two-norm initial, final = 0.225945 8.44564e-11 Force max component initial, final = 0.194615 7.29709e-11 Final line search alpha, max atom move = 1 7.29709e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 86.80 Neigh | 0.033831 | 0.033831 | 0.033831 | 0.0 | 2.90 Comm | 0.041279 | 0.041279 | 0.041279 | 0.0 | 3.54 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.07798 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 544505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544505 -394.87967 -394.87967 -54.071877 -20.096887 69.716004 -211.83475 -394.87967 0 544600 -394.88078 -394.88078 4.6893626 15.260241 2.6615785 -3.8537312 -394.88078 0 544700 -394.88078 -394.88078 0.70166907 1.9336803 0.11919479 0.052132129 -394.88078 0 544800 -394.88078 -394.88078 0.30478581 0.28229129 0.28552875 0.34653738 -394.88078 0 544900 -394.88078 -394.88078 0.028525075 -0.075827213 0.19957047 -0.038168031 -394.88078 0 545000 -394.88078 -394.88078 0.0080046834 0.0095013388 0.0056580437 0.0088546678 -394.88078 0 545100 -394.88078 -394.88078 0.0032632372 0.0046730588 0.00053617757 0.0045804753 -394.88078 0 545200 -394.88078 -394.88078 0.0013151562 0.0027195191 0.0008642561 0.00036169347 -394.88078 0 545300 -394.88078 -394.88078 1.6575466e-08 1.6246999e-07 -2.2521523e-07 1.1247163e-07 -394.88078 0 545400 -394.88078 -394.88078 2.4861167e-08 2.3284521e-08 3.1955234e-08 1.9343746e-08 -394.88078 0 545430 -394.88078 -394.88078 3.3903967e-08 4.1339899e-08 4.6294718e-08 1.4077284e-08 -394.88078 0 Loop time of 1.28463 on 1 procs for 925 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.879673255 -394.880783822 -394.880783822 Force two-norm initial, final = 0.283496 7.6684e-11 Force max component initial, final = 0.254754 5.56581e-11 Final line search alpha, max atom move = 1 5.56581e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0541 | 1.0541 | 1.0541 | 0.0 | 82.05 Neigh | 0.066646 | 0.066646 | 0.066646 | 0.0 | 5.19 Comm | 0.026887 | 0.026887 | 0.026887 | 0.0 | 2.09 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.08 Other | | 0.1359 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 545430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545430 -394.91938 -394.91938 -70.250259 -13.543685 77.052493 -274.25959 -394.91938 0 545500 -394.92101 -394.92101 -0.15826007 -25.68169 21.866395 3.3405148 -394.92101 0 545600 -394.92105 -394.92105 -0.29092478 -0.08485323 0.72398167 -1.5119028 -394.92105 0 545700 -394.92105 -394.92105 -0.40464528 -1.5471186 -0.16081332 0.49399612 -394.92105 0 545800 -394.92105 -394.92105 -0.027379463 -0.028859256 -0.023073045 -0.030206088 -394.92105 0 545900 -394.92105 -394.92105 -0.00043879601 -0.00040398441 -0.00055675708 -0.00035564656 -394.92105 0 546000 -394.92105 -394.92105 2.066497e-06 9.4511396e-06 -2.5456025e-06 -7.0604617e-07 -394.92105 0 546100 -394.92105 -394.92105 -1.6142296e-09 -1.165318e-08 -7.7926639e-10 7.5897576e-09 -394.92105 0 546200 -394.92105 -394.92105 3.315143e-09 -3.0402912e-09 6.3367734e-09 6.6489467e-09 -394.92105 0 546214 -394.92105 -394.92105 -1.3386593e-09 2.9661193e-10 -2.8565022e-09 -1.4560876e-09 -394.92105 0 Loop time of 1.10648 on 1 procs for 784 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.919375032 -394.921046491 -394.921046491 Force two-norm initial, final = 0.358142 5.32328e-12 Force max component initial, final = 0.329775 3.43347e-12 Final line search alpha, max atom move = 1 3.43347e-12 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89154 | 0.89154 | 0.89154 | 0.0 | 80.57 Neigh | 0.044751 | 0.044751 | 0.044751 | 0.0 | 4.04 Comm | 0.055182 | 0.055182 | 0.055182 | 0.0 | 4.99 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.017026 | 0.017026 | 0.017026 | 0.0 | 1.54 Other | | 0.09783 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 546214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546214 -394.96463 -394.96463 -103.70393 -19.563622 74.451483 -365.99964 -394.96463 0 546300 -394.96738 -394.96738 -1.3363615 -2.8784362 -0.74991578 -0.3807324 -394.96738 0 546400 -394.96741 -394.96741 0.84154064 0.86629766 0.64208098 1.0162433 -394.96741 0 546500 -394.96741 -394.96741 -0.44295713 -0.87725289 -0.15222716 -0.29939133 -394.96741 0 546600 -394.96741 -394.96741 -0.11975091 0.016943678 -0.34470297 -0.031493449 -394.96741 0 546700 -394.96741 -394.96741 -0.10599867 -0.32519853 -0.071931158 0.079133669 -394.96741 0 546800 -394.96741 -394.96741 -0.084714181 -0.12535536 -0.1522976 0.02351042 -394.96741 0 546900 -394.96741 -394.96741 -0.090786346 -0.018413736 -0.099168326 -0.15477698 -394.96741 0 547000 -394.96741 -394.96741 -0.024267137 -0.01575213 -0.074510232 0.017460952 -394.96741 0 547100 -394.96741 -394.96741 -0.0079304756 -0.011018592 -0.0184603 0.0056874663 -394.96741 0 547200 -394.96741 -394.96741 -0.00084091915 -0.0009007025 -0.00097521701 -0.00064683793 -394.96741 0 547300 -394.96741 -394.96741 -0.0002976338 -0.0001885325 -0.00031933438 -0.00038503451 -394.96741 0 547400 -394.96741 -394.96741 -4.2271548e-08 -1.1629063e-08 2.0216027e-08 -1.3540161e-07 -394.96741 0 547500 -394.96741 -394.96741 -7.4611088e-09 -3.9423976e-09 -1.3285763e-08 -5.1551663e-09 -394.96741 0 547600 -394.96741 -394.96741 2.5479181e-09 4.8033451e-09 9.3464872e-10 1.9057604e-09 -394.96741 0 547674 -394.96741 -394.96741 -4.5001619e-10 -3.3549344e-10 -5.5154432e-10 -4.6301082e-10 -394.96741 0 Loop time of 1.86663 on 1 procs for 1460 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.964626509 -394.967409495 -394.967409495 Force two-norm initial, final = 0.467518 1.09799e-12 Force max component initial, final = 0.439992 6.6274e-13 Final line search alpha, max atom move = 1 6.6274e-13 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5934 | 1.5934 | 1.5934 | 0.0 | 85.36 Neigh | 0.027462 | 0.027462 | 0.027462 | 0.0 | 1.47 Comm | 0.055109 | 0.055109 | 0.055109 | 0.0 | 2.95 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.02 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.08 Other | | 0.1889 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 547674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547674 -395.01571 -395.01571 -74.755289 57.414671 60.802739 -342.48328 -395.01571 0 547700 -395.01754 -395.01754 -63.164173 -45.228501 -47.713439 -96.550579 -395.01754 0 547800 -395.01777 -395.01777 -0.67184153 -0.35693901 -1.6487241 -0.0098614944 -395.01777 0 547900 -395.01778 -395.01778 0.24737333 -0.00028200323 0.37406185 0.36834013 -395.01778 0 548000 -395.01778 -395.01778 0.22439772 0.45125315 0.028487317 0.19345268 -395.01778 0 548100 -395.01778 -395.01778 -0.2661432 -0.2007042 0.009533222 -0.60725863 -395.01778 0 548200 -395.01778 -395.01778 -0.25173841 -0.59437634 -0.30083086 0.13999198 -395.01778 0 548300 -395.01778 -395.01778 -0.095593308 -0.14123973 0.0098889504 -0.15542915 -395.01778 0 548400 -395.01778 -395.01778 -0.033595393 -0.06363679 -0.041078062 0.0039286719 -395.01778 0 548500 -395.01778 -395.01778 -0.043768108 -0.00019757235 -0.1024575 -0.028649254 -395.01778 0 548600 -395.01778 -395.01778 -0.042779941 -0.031742978 -0.092792265 -0.0038045811 -395.01778 0 548700 -395.01778 -395.01778 -0.047349363 -0.075057176 1.7899502e-05 -0.067008812 -395.01778 0 548800 -395.01778 -395.01778 -0.029026489 -0.040274008 -0.027122203 -0.019683257 -395.01778 0 548900 -395.01778 -395.01778 -0.0021001625 0.0025259166 -0.0059341746 -0.0028922294 -395.01778 0 549000 -395.01778 -395.01778 0.00053519387 9.631506e-05 0.00079553715 0.0007137294 -395.01778 0 549100 -395.01778 -395.01778 -4.3916172e-07 1.7472428e-09 -8.3379295e-07 -4.8543947e-07 -395.01778 0 549200 -395.01778 -395.01778 4.6273141e-08 -5.9961136e-08 -4.577378e-08 2.4455434e-07 -395.01778 0 549300 -395.01778 -395.01778 -1.010016e-09 -9.9244729e-10 8.8712822e-10 -2.924729e-09 -395.01778 0 549372 -395.01778 -395.01778 1.1499923e-09 7.5969078e-10 -9.8747696e-10 3.6777631e-09 -395.01778 0 Loop time of 2.78555 on 1 procs for 1698 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.015705131 -395.017783342 -395.017783342 Force two-norm initial, final = 0.43932 4.72602e-12 Force max component initial, final = 0.411601 4.4211e-12 Final line search alpha, max atom move = 1 4.4211e-12 Iterations, force evaluations = 1698 3396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3758 | 2.3758 | 2.3758 | 0.0 | 85.29 Neigh | 0.09693 | 0.09693 | 0.09693 | 0.0 | 3.48 Comm | 0.075776 | 0.075776 | 0.075776 | 0.0 | 2.72 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.01 Modify | 0.0016692 | 0.0016692 | 0.0016692 | 0.0 | 0.06 Other | | 0.235 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 93 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 : 549372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549372 -395.06244 -395.06244 2.0523396 190.63015 40.216058 -224.68919 -395.06244 0 549400 -395.06322 -395.06322 18.979309 26.842078 26.300843 3.7950055 -395.06322 0 549500 -395.06329 -395.06329 2.2349994 2.1007998 2.4407679 2.1634303 -395.06329 0 549600 -395.06329 -395.06329 -0.21856677 -0.249489 -0.13138232 -0.27482898 -395.06329 0 549700 -395.06329 -395.06329 -0.10903869 -0.21172076 -0.043158922 -0.072236384 -395.06329 0 549800 -395.06329 -395.06329 0.0055545382 0.0061656088 0.023178938 -0.012680933 -395.06329 0 549900 -395.06329 -395.06329 0.049559498 0.10542624 0.02519828 0.018053973 -395.06329 0 550000 -395.06329 -395.06329 0.015100319 0.008536145 0.014609258 0.022155553 -395.06329 0 550100 -395.06329 -395.06329 0.0041091519 0.0020080456 0.0077532011 0.0025662089 -395.06329 0 550144 -395.06329 -395.06329 0.03632556 0.026993401 0.040964338 0.041018939 -395.06329 0 Loop time of 1.08335 on 1 procs for 772 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.062443356 -395.06329327 -395.06329327 Force two-norm initial, final = 0.364882 7.76447e-05 Force max component initial, final = 0.26998 4.93015e-05 Final line search alpha, max atom move = 1 4.93015e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94425 | 0.94425 | 0.94425 | 0.0 | 87.16 Neigh | 0.035976 | 0.035976 | 0.035976 | 0.0 | 3.32 Comm | 0.031964 | 0.031964 | 0.031964 | 0.0 | 2.95 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00074124 | 0.00074124 | 0.00074124 | 0.0 | 0.07 Other | | 0.07025 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 50 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550144 -395.09804 -395.09804 16.042222 199.40129 18.649493 -169.92412 -395.09804 0 550200 -395.09852 -395.09852 7.1878154 4.1401862 10.301801 7.1214592 -395.09852 0 550300 -395.09854 -395.09854 0.51547719 0.51942736 -0.29173677 1.318741 -395.09854 0 550400 -395.09854 -395.09854 0.18052198 -0.037465046 0.18114553 0.39788544 -395.09854 0 550500 -395.09854 -395.09854 0.032291372 0.050205382 0.021847172 0.024821563 -395.09854 0 550600 -395.09854 -395.09854 0.10068322 0.087030503 0.23692133 -0.021902172 -395.09854 0 550700 -395.09854 -395.09854 0.014148539 0.024448231 -0.02759186 0.045589247 -395.09854 0 550800 -395.09854 -395.09854 0.0056553447 -0.0019373255 0.015572716 0.0033306434 -395.09854 0 550861 -395.09854 -395.09854 0.003064353 0.0048929239 0.0020810486 0.0022190864 -395.09854 0 Loop time of 1.00824 on 1 procs for 717 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098036514 -395.098542373 -395.098542373 Force two-norm initial, final = 0.319993 1.12174e-05 Force max component initial, final = 0.239583 5.87686e-06 Final line search alpha, max atom move = 1 5.87686e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86684 | 0.86684 | 0.86684 | 0.0 | 85.98 Neigh | 0.039768 | 0.039768 | 0.039768 | 0.0 | 3.94 Comm | 0.046122 | 0.046122 | 0.046122 | 0.0 | 4.57 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.07 Other | | 0.05466 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 550861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550861 -395.12481 -395.12481 -10.634268 105.10947 14.253533 -151.26581 -395.12481 0 550900 -395.12516 -395.12516 -3.2697597 -5.5324746 9.0422264 -13.319031 -395.12516 0 551000 -395.12519 -395.12519 -0.43301458 -1.320383 -0.23751058 0.25884989 -395.12519 0 551100 -395.12519 -395.12519 0.13042429 0.43522834 0.0082008246 -0.052156287 -395.12519 0 551200 -395.12519 -395.12519 0.079797124 -0.019668683 0.23036145 0.028698605 -395.12519 0 551300 -395.12519 -395.12519 -0.021672561 -0.022887567 -0.027794898 -0.014335217 -395.12519 0 551384 -395.12519 -395.12519 -0.010987367 -0.0093950539 -0.0069409637 -0.016626085 -395.12519 0 Loop time of 0.681332 on 1 procs for 523 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.124805095 -395.125193778 -395.125193778 Force two-norm initial, final = 0.226451 2.8127e-05 Force max component initial, final = 0.181744 1.99794e-05 Final line search alpha, max atom move = 1 1.99794e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55805 | 0.55805 | 0.55805 | 0.0 | 81.91 Neigh | 0.049434 | 0.049434 | 0.049434 | 0.0 | 7.26 Comm | 0.014553 | 0.014553 | 0.014553 | 0.0 | 2.14 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.08 Other | | 0.05868 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 551384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551384 -395.14687 -395.14687 -31.003339 5.918689 19.717146 -118.64585 -395.14687 0 551400 -395.14702 -395.14702 7.2348662 3.196568 4.0994938 14.408537 -395.14702 0 551500 -395.14708 -395.14708 0.99842408 3.9772309 -3.2425141 2.2605554 -395.14708 0 551600 -395.14708 -395.14708 -0.53271666 -0.75282338 -0.89882126 0.05349466 -395.14708 0 551700 -395.14708 -395.14708 -0.10473568 -0.23821565 -0.1647867 0.088795313 -395.14708 0 551800 -395.14708 -395.14708 -0.20214611 -0.16100311 -0.18242702 -0.2630082 -395.14708 0 551900 -395.14708 -395.14708 0.0052268522 0.0025791042 -0.017110926 0.030212379 -395.14708 0 552000 -395.14708 -395.14708 0.0015623112 0.0010507696 0.0026664994 0.00096966446 -395.14708 0 552100 -395.14708 -395.14708 1.7294479e-06 8.118508e-05 2.8741442e-05 -0.00010473818 -395.14708 0 552200 -395.14708 -395.14708 5.7564433e-09 2.6370937e-09 1.7617201e-08 -2.984965e-09 -395.14708 0 552205 -395.14708 -395.14708 -1.7404806e-09 -2.2438622e-09 -2.0137822e-09 -9.6379746e-10 -395.14708 0 Loop time of 1.36558 on 1 procs for 821 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.146873455 -395.147078898 -395.147078898 Force two-norm initial, final = 0.148038 2.05141e-11 Force max component initial, final = 0.142542 4.2186e-12 Final line search alpha, max atom move = 1 4.2186e-12 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2032 | 1.2032 | 1.2032 | 0.0 | 88.11 Neigh | 0.017473 | 0.017473 | 0.017473 | 0.0 | 1.28 Comm | 0.036862 | 0.036862 | 0.036862 | 0.0 | 2.70 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.1071 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 552205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552205 -395.16483 -395.16483 -43.067282 -89.741685 25.947025 -65.407186 -395.16483 0 552300 -395.16488 -395.16488 -2.0091226 -4.2682963 -4.596324 2.8372525 -395.16488 0 552400 -395.16488 -395.16488 0.0022286892 -0.48301932 -0.28129506 0.77100045 -395.16488 0 552500 -395.16488 -395.16488 0.15569515 0.43809517 0.31935777 -0.29036748 -395.16488 0 552600 -395.16488 -395.16488 0.1561593 0.063589111 0.1853179 0.2195709 -395.16488 0 552700 -395.16488 -395.16488 0.018209603 0.10035399 0.038200909 -0.083926092 -395.16488 0 552800 -395.16488 -395.16488 0.0087423403 -0.0061292134 -0.0048258837 0.037182118 -395.16488 0 552900 -395.16488 -395.16488 0.00038447582 0.00018922626 0.00033328535 0.00063091584 -395.16488 0 553000 -395.16488 -395.16488 -2.5322731e-07 -3.1882854e-07 -2.3451231e-07 -2.0634109e-07 -395.16488 0 553080 -395.16488 -395.16488 -2.3046651e-08 -1.6467379e-09 -4.4881767e-08 -2.2611449e-08 -395.16488 0 Loop time of 1.37969 on 1 procs for 875 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.164831028 -395.164875565 -395.164875565 Force two-norm initial, final = 0.137525 6.13869e-11 Force max component initial, final = 0.107807 5.39084e-11 Final line search alpha, max atom move = 1 5.39084e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2107 | 1.2107 | 1.2107 | 0.0 | 87.75 Neigh | 0.0054464 | 0.0054464 | 0.0054464 | 0.0 | 0.39 Comm | 0.033515 | 0.033515 | 0.033515 | 0.0 | 2.43 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.06 Other | | 0.1291 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 553080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553080 -395.17521 -395.17521 -46.692709 -170.65713 34.647932 -4.0689259 -395.17521 0 553100 -395.17526 -395.17526 -1.939961 -3.3861461 1.7445454 -4.1782823 -395.17526 0 553200 -395.17527 -395.17527 -0.72999593 -0.85668072 -0.81698314 -0.51632393 -395.17527 0 553300 -395.17527 -395.17527 0.10955497 0.09364327 0.17009422 0.064927432 -395.17527 0 553400 -395.17527 -395.17527 -0.0098881466 -0.026676729 -0.025778439 0.022790729 -395.17527 0 553472 -395.17527 -395.17527 0.003388596 0.0036813144 0.003335285 0.0031491886 -395.17527 0 Loop time of 0.696322 on 1 procs for 392 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1752068 -395.175265422 -395.175265422 Force two-norm initial, final = 0.210141 7.32429e-06 Force max component initial, final = 0.204998 4.42292e-06 Final line search alpha, max atom move = 1 4.42292e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6399 | 0.6399 | 0.6399 | 0.0 | 91.90 Neigh | 0.0037308 | 0.0037308 | 0.0037308 | 0.0 | 0.54 Comm | 0.022006 | 0.022006 | 0.022006 | 0.0 | 3.16 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.05 Other | | 0.03024 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 553472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553472 -395.17244 -395.17244 -31.826486 -195.56233 40.130189 59.952683 -395.17244 0 553500 -395.17265 -395.17265 -6.1652463 1.2434535 -12.062367 -7.6768251 -395.17265 0 553600 -395.17265 -395.17265 -0.19717934 -0.0024753619 -0.33593878 -0.25312389 -395.17265 0 553700 -395.17265 -395.17265 -0.44798331 -0.38139911 -0.54766164 -0.41488918 -395.17265 0 553800 -395.17265 -395.17265 -0.27241685 -0.34775652 -0.28209242 -0.18740163 -395.17265 0 553900 -395.17265 -395.17265 -0.1319539 -0.10889027 -0.15455434 -0.13241709 -395.17265 0 554000 -395.17265 -395.17265 0.033848461 0.028766216 0.041382102 0.031397066 -395.17265 0 554100 -395.17265 -395.17265 0.008362834 -0.0088996946 0.025311335 0.0086768615 -395.17265 0 554150 -395.17265 -395.17265 0.0032683157 0.019185638 0.0011182773 -0.010498969 -395.17265 0 Loop time of 1.2406 on 1 procs for 678 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.172439135 -395.17265321 -395.17265321 Force two-norm initial, final = 0.254059 2.86508e-05 Force max component initial, final = 0.234902 2.30513e-05 Final line search alpha, max atom move = 1 2.30513e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 82.32 Neigh | 0.0079579 | 0.0079579 | 0.0079579 | 0.0 | 0.64 Comm | 0.0179 | 0.0179 | 0.0179 | 0.0 | 1.44 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.1926 | | | 15.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 554150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554150 -395.15337 -395.15337 11.978856 -121.20421 20.397847 136.74293 -395.15337 0 554200 -395.15383 -395.15383 -0.83046603 -1.3019272 -1.0888785 -0.10059242 -395.15383 0 554300 -395.15383 -395.15383 0.48366587 0.84777321 -0.033538361 0.63676277 -395.15383 0 554400 -395.15383 -395.15383 0.82148649 1.089919 1.4729977 -0.098457274 -395.15383 0 554500 -395.15383 -395.15383 0.66595664 0.51970954 1.3631173 0.11504307 -395.15383 0 554600 -395.15383 -395.15383 0.3115356 0.36319095 -0.097185961 0.66860182 -395.15383 0 554700 -395.15383 -395.15383 0.19021126 0.67559749 0.015608076 -0.12057177 -395.15383 0 554800 -395.15383 -395.15383 0.14844102 0.016994278 0.14472249 0.2836063 -395.15383 0 554900 -395.15383 -395.15383 0.14179825 0.23501074 -0.030540621 0.22092462 -395.15383 0 555000 -395.15383 -395.15383 0.036241793 0.075014404 -0.022712517 0.056423494 -395.15383 0 555100 -395.15383 -395.15383 0.0078684546 0.0071134055 0.0099529374 0.0065390209 -395.15383 0 555127 -395.15383 -395.15383 -0.033784857 -0.0024018617 -0.061714546 -0.037238163 -395.15383 0 Loop time of 1.26008 on 1 procs for 977 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153367299 -395.153832498 -395.153832498 Force two-norm initial, final = 0.231021 9.17769e-05 Force max component initial, final = 0.164245 7.41229e-05 Final line search alpha, max atom move = 1 7.41229e-05 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0556 | 1.0556 | 1.0556 | 0.0 | 83.77 Neigh | 0.053767 | 0.053767 | 0.053767 | 0.0 | 4.27 Comm | 0.051577 | 0.051577 | 0.051577 | 0.0 | 4.09 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00097919 | 0.00097919 | 0.00097919 | 0.0 | 0.08 Other | | 0.09795 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 42 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 : 555127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555127 -395.11226 -395.11226 66.040561 61.842006 -66.478293 202.75797 -395.11226 0 555200 -395.11274 -395.11274 5.4137229 14.289998 7.684275 -5.7331046 -395.11274 0 555300 -395.11275 -395.11275 0.14844843 0.45057868 -0.15714823 0.15191483 -395.11275 0 555400 -395.11275 -395.11275 0.0055464832 0.013046253 0.0031403708 0.00045282618 -395.11275 0 555500 -395.11275 -395.11275 -0.026133712 -0.016398656 -0.019812407 -0.042190075 -395.11275 0 555600 -395.11275 -395.11275 0.013830068 0.00036782016 0.023599034 0.017523349 -395.11275 0 555700 -395.11275 -395.11275 0.00075309943 0.00040660664 0.00095440172 0.00089828994 -395.11275 0 555800 -395.11275 -395.11275 0.0040366398 0.0089602346 -0.00016572701 0.0033154117 -395.11275 0 555900 -395.11275 -395.11275 -0.00039279754 -0.00066785263 -9.6694008e-05 -0.00041384596 -395.11275 0 556000 -395.11275 -395.11275 -1.2347873e-06 -8.4124193e-06 3.0861031e-06 1.6219544e-06 -395.11275 0 556100 -395.11275 -395.11275 -1.479427e-09 -4.2403285e-09 -1.8758262e-09 1.6778737e-09 -395.11275 0 556200 -395.11275 -395.11275 -7.1618504e-10 -6.2614524e-10 -6.2421756e-10 -8.9819232e-10 -395.11275 0 556263 -395.11275 -395.11275 9.7640232e-10 2.0712174e-09 5.1171067e-10 3.4627884e-10 -395.11275 0 Loop time of 1.20149 on 1 procs for 1136 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 = -395.112256318 -395.112746145 -395.112746145 Force two-norm initial, final = 0.273961 2.84863e-12 Force max component initial, final = 0.243542 2.488e-12 Final line search alpha, max atom move = 1 2.488e-12 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0277 | 1.0277 | 1.0277 | 0.0 | 85.53 Neigh | 0.023979 | 0.023979 | 0.023979 | 0.0 | 2.00 Comm | 0.048025 | 0.048025 | 0.048025 | 0.0 | 4.00 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0011668 | 0.0011668 | 0.0011668 | 0.0 | 0.10 Other | | 0.1004 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 556263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556263 -395.07532 -395.07532 48.580731 -52.448749 -46.904744 245.09569 -395.07532 0 556300 -395.07644 -395.07644 -5.5183818 -12.906993 10.900975 -14.549127 -395.07644 0 556400 -395.07648 -395.07648 -0.57612106 -0.62823648 -0.58540816 -0.51471853 -395.07648 0 556500 -395.07648 -395.07648 0.29582536 0.066797573 0.59215416 0.22852435 -395.07648 0 556600 -395.07648 -395.07648 -0.14843674 0.00076928859 0.16761307 -0.61369259 -395.07648 0 556700 -395.07648 -395.07648 0.043463289 0.041688998 0.0095809989 0.079119869 -395.07648 0 556800 -395.07648 -395.07648 -0.022416488 -0.068052387 -0.00037858765 0.0011815109 -395.07648 0 556900 -395.07648 -395.07648 -0.011864619 0.015051494 -0.027444009 -0.023201343 -395.07648 0 557000 -395.07648 -395.07648 1.3053244e-05 -0.0026768772 -0.010926508 0.013642545 -395.07648 0 557100 -395.07648 -395.07648 3.7446739e-05 -0.00011322194 -0.00015893175 0.00038449391 -395.07648 0 557200 -395.07648 -395.07648 1.5107991e-05 1.1743836e-05 1.6226789e-05 1.7353349e-05 -395.07648 0 557300 -395.07648 -395.07648 2.2574503e-08 -5.053572e-08 -1.2586682e-07 2.4412604e-07 -395.07648 0 557400 -395.07648 -395.07648 -3.0421736e-09 -1.1497685e-08 8.5258637e-10 1.5185778e-09 -395.07648 0 557465 -395.07648 -395.07648 1.3376611e-09 3.8648541e-09 9.6292435e-10 -8.1479517e-10 -395.07648 0 Loop time of 2.40696 on 1 procs for 1202 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075323714 -395.076484598 -395.076484598 Force two-norm initial, final = 0.323098 5.10074e-12 Force max component initial, final = 0.294423 4.64361e-12 Final line search alpha, max atom move = 1 4.64361e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0803 | 2.0803 | 2.0803 | 0.0 | 86.43 Neigh | 0.052701 | 0.052701 | 0.052701 | 0.0 | 2.19 Comm | 0.065698 | 0.065698 | 0.065698 | 0.0 | 2.73 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0013385 | 0.0013385 | 0.0013385 | 0.0 | 0.06 Other | | 0.2067 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557465 -395.03306 -395.03306 96.244724 15.522097 -75.86283 349.0749 -395.03306 0 557500 -395.035 -395.035 -49.778131 -37.586161 -82.796208 -28.952024 -395.035 0 557600 -395.03512 -395.03512 -0.35769747 -6.1296204 3.3067166 1.7498114 -395.03512 0 557700 -395.03512 -395.03512 0.30913525 0.20733008 1.0584522 -0.33837649 -395.03512 0 557800 -395.03512 -395.03512 -0.0015627238 0.051499484 0.05591086 -0.11209851 -395.03512 0 557900 -395.03512 -395.03512 0.0017005417 -0.00033574191 0.010584259 -0.005146892 -395.03512 0 558000 -395.03512 -395.03512 0.0087540687 0.010949193 0.0072515765 0.0080614369 -395.03512 0 558100 -395.03512 -395.03512 -6.4083733e-05 -0.00030463582 0.00012883984 -1.6455218e-05 -395.03512 0 558200 -395.03512 -395.03512 -1.419831e-05 -1.2591813e-05 -1.3235043e-05 -1.6768076e-05 -395.03512 0 558266 -395.03512 -395.03512 -3.282232e-08 -7.6199406e-08 -1.7138319e-07 1.4911564e-07 -395.03512 0 Loop time of 1.38881 on 1 procs for 801 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033058475 -395.035122756 -395.035122756 Force two-norm initial, final = 0.449409 3.07078e-10 Force max component initial, final = 0.419365 2.05961e-10 Final line search alpha, max atom move = 1 2.05961e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2045 | 1.2045 | 1.2045 | 0.0 | 86.73 Neigh | 0.041789 | 0.041789 | 0.041789 | 0.0 | 3.01 Comm | 0.021448 | 0.021448 | 0.021448 | 0.0 | 1.54 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.05 Other | | 0.1202 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 558266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558266 -394.99131 -394.99131 80.854253 19.520186 -93.695585 316.73816 -394.99131 0 558300 -394.99278 -394.99278 3.9700576 4.0314687 43.600268 -35.721564 -394.99278 0 558400 -394.99285 -394.99285 -0.86539992 -1.0821619 -0.95120257 -0.56283533 -394.99285 0 558500 -394.99285 -394.99285 -0.77793693 -0.91612728 -1.4018979 -0.01578565 -394.99285 0 558600 -394.99285 -394.99285 -0.23502245 -0.45415078 0.4950793 -0.74599589 -394.99285 0 558700 -394.99285 -394.99285 0.01213266 0.013272652 0.02153995 0.0015853773 -394.99285 0 558800 -394.99285 -394.99285 0.053247843 0.053891904 0.058087725 0.047763901 -394.99285 0 558900 -394.99285 -394.99285 0.0094686155 0.0077810684 0.0095071215 0.011117657 -394.99285 0 559000 -394.99285 -394.99285 -0.00010169877 0.00051313042 0.00011483118 -0.00093305791 -394.99285 0 559100 -394.99285 -394.99285 -2.0896172e-07 -1.572571e-07 -2.9016801e-07 -1.7946004e-07 -394.99285 0 559200 -394.99285 -394.99285 -2.7033489e-09 4.3732917e-09 -8.2835824e-09 -4.199756e-09 -394.99285 0 559300 -394.99285 -394.99285 1.2620777e-09 -1.6366692e-09 -4.9739292e-10 5.9202952e-09 -394.99285 0 559365 -394.99285 -394.99285 -1.543013e-10 9.8171655e-10 -4.2754625e-10 -1.0170742e-09 -394.99285 0 Loop time of 1.15785 on 1 procs for 1099 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.991312286 -394.992849599 -394.992849599 Force two-norm initial, final = 0.413732 2.27251e-12 Force max component initial, final = 0.380577 1.22184e-12 Final line search alpha, max atom move = 1 1.22184e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99039 | 0.99039 | 0.99039 | 0.0 | 85.54 Neigh | 0.024612 | 0.024612 | 0.024612 | 0.0 | 2.13 Comm | 0.027476 | 0.027476 | 0.027476 | 0.0 | 2.37 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010405 | 0.0010405 | 0.0010405 | 0.0 | 0.09 Other | | 0.1141 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 559365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559365 -394.94871 -394.94871 69.674976 19.952948 -77.861095 266.93307 -394.94871 0 559400 -394.94966 -394.94966 -49.467189 -32.020436 -101.91873 -14.462406 -394.94966 0 559500 -394.94972 -394.94972 -3.2799122 -2.9436649 -5.4905674 -1.4055043 -394.94972 0 559600 -394.94972 -394.94972 -0.59286778 -0.78463659 0.13655634 -1.1305231 -394.94972 0 559700 -394.94972 -394.94972 -0.44635242 0.17640802 -0.7374116 -0.77805369 -394.94972 0 559800 -394.94972 -394.94972 0.013056697 -0.015364681 0.026560701 0.027974071 -394.94972 0 559900 -394.94972 -394.94972 -0.004638185 -0.0044023542 -0.0048818394 -0.0046303614 -394.94972 0 560000 -394.94972 -394.94972 0.0046063266 0.0042328668 0.0019961701 0.0075899429 -394.94972 0 560100 -394.94972 -394.94972 1.4633595e-05 -7.3535104e-05 0.00010188466 1.5551232e-05 -394.94972 0 560200 -394.94972 -394.94972 4.8053068e-08 7.9222249e-08 1.0314192e-07 -3.8204961e-08 -394.94972 0 560268 -394.94972 -394.94972 4.3781186e-09 4.2963553e-09 3.8463137e-09 4.9916869e-09 -394.94972 0 Loop time of 1.20382 on 1 procs for 903 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.948707586 -394.949717166 -394.949717166 Force two-norm initial, final = 0.347114 1.11828e-11 Force max component initial, final = 0.320775 5.99768e-12 Final line search alpha, max atom move = 1 5.99768e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0158 | 1.0158 | 1.0158 | 0.0 | 84.38 Neigh | 0.042099 | 0.042099 | 0.042099 | 0.0 | 3.50 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 2.04 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.07 Other | | 0.1203 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 560268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560268 -394.90728 -394.90728 81.985906 41.870253 -45.997239 250.0847 -394.90728 0 560300 -394.90805 -394.90805 -8.3429432 -10.215166 -6.0783949 -8.7352685 -394.90805 0 560400 -394.9081 -394.9081 -0.084770995 0.31428083 -0.051489609 -0.5171042 -394.9081 0 560500 -394.9081 -394.9081 -0.14472399 -0.37792713 0.11030089 -0.16654574 -394.9081 0 560600 -394.9081 -394.9081 0.48936134 0.55588917 0.45067869 0.46151615 -394.9081 0 560700 -394.9081 -394.9081 0.0050577442 0.033975974 0.00695792 -0.025760662 -394.9081 0 560800 -394.9081 -394.9081 0.00047411379 0.00046398403 0.00051898236 0.00043937499 -394.9081 0 560872 -394.9081 -394.9081 0.00022422121 8.5329532e-05 0.00057438937 1.2944734e-05 -394.9081 0 Loop time of 1.19798 on 1 procs for 604 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.90727656 -394.908100936 -394.908100936 Force two-norm initial, final = 0.319686 7.05819e-07 Force max component initial, final = 0.300564 6.90511e-07 Final line search alpha, max atom move = 1 6.90511e-07 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 83.49 Neigh | 0.073553 | 0.073553 | 0.073553 | 0.0 | 6.14 Comm | 0.029485 | 0.029485 | 0.029485 | 0.0 | 2.46 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.06 Other | | 0.09402 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 560872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560872 -394.87102 -394.87102 95.364776 65.288977 -18.626775 239.43213 -394.87102 0 560900 -394.87163 -394.87163 -2.7595889 -3.5670515 -15.503547 10.791832 -394.87163 0 561000 -394.87169 -394.87169 -0.79584534 0.77643019 -1.6234711 -1.5404951 -394.87169 0 561100 -394.87169 -394.87169 -0.010100451 -0.18138129 0.43040335 -0.27932341 -394.87169 0 561200 -394.87169 -394.87169 0.17879234 0.37411246 0.084847819 0.077416749 -394.87169 0 561300 -394.87169 -394.87169 -0.0754989 -0.10755362 -0.058910064 -0.060033014 -394.87169 0 561400 -394.87169 -394.87169 0.0098858113 0.0060020179 -0.0083080039 0.03196342 -394.87169 0 561500 -394.87169 -394.87169 5.8811658e-05 -0.00027095922 5.3930741e-05 0.00039346345 -394.87169 0 561600 -394.87169 -394.87169 -3.4426157e-08 -4.8980638e-06 -2.0569448e-05 2.5364233e-05 -394.87169 0 561700 -394.87169 -394.87169 4.5882349e-09 2.5739319e-08 6.3511689e-09 -1.8325784e-08 -394.87169 0 561789 -394.87169 -394.87169 -1.1273469e-09 -1.0983197e-09 -4.6215817e-10 -1.8215629e-09 -394.87169 0 Loop time of 1.19992 on 1 procs for 917 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.871016356 -394.871693042 -394.871693042 Force two-norm initial, final = 0.306671 3.95429e-12 Force max component initial, final = 0.2878 2.18942e-12 Final line search alpha, max atom move = 1 2.18942e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0145 | 1.0145 | 1.0145 | 0.0 | 84.55 Neigh | 0.074411 | 0.074411 | 0.074411 | 0.0 | 6.20 Comm | 0.039811 | 0.039811 | 0.039811 | 0.0 | 3.32 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.07 Other | | 0.07013 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 561789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561789 -394.84354 -394.84354 97.787013 72.415504 -1.4334025 222.37894 -394.84354 0 561800 -394.84388 -394.84388 55.144556 18.690924 168.11156 -21.368818 -394.84388 0 561900 -394.84402 -394.84402 -3.1646572 -7.1060227 1.4864432 -3.8743922 -394.84402 0 562000 -394.84402 -394.84402 -0.020578374 -0.028581702 -0.0077374081 -0.025416013 -394.84402 0 562100 -394.84402 -394.84402 -0.066918764 -0.018180889 -0.12155425 -0.061021148 -394.84402 0 562200 -394.84402 -394.84402 0.0049187883 0.0087095631 -0.0016354247 0.0076822264 -394.84402 0 562300 -394.84402 -394.84402 0.0090137753 0.0062103154 0.015380524 0.005450486 -394.84402 0 562400 -394.84402 -394.84402 0.0028604671 2.7168807e-05 0.0090433813 -0.00048914892 -394.84402 0 562500 -394.84402 -394.84402 -0.0052681127 -0.0061783847 -0.0067213338 -0.0029046196 -394.84402 0 562600 -394.84402 -394.84402 -0.00040665642 0.00092450304 0.00081702555 -0.0029614979 -394.84402 0 562700 -394.84402 -394.84402 -2.9348168e-05 -5.7573461e-06 -0.00013171945 4.9432287e-05 -394.84402 0 562705 -394.84402 -394.84402 5.6177614e-05 0.00039267942 2.0066626e-05 -0.0002442132 -394.84402 0 Loop time of 1.35416 on 1 procs for 916 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.843538022 -394.844021255 -394.844021255 Force two-norm initial, final = 0.285806 5.7771e-07 Force max component initial, final = 0.267344 4.72125e-07 Final line search alpha, max atom move = 1 4.72125e-07 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2283 | 1.2283 | 1.2283 | 0.0 | 90.70 Neigh | 0.014243 | 0.014243 | 0.014243 | 0.0 | 1.05 Comm | 0.039151 | 0.039151 | 0.039151 | 0.0 | 2.89 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.07 Other | | 0.07139 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 36 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 : 562705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562705 -394.82724 -394.82724 84.552311 57.486878 9.21843 186.95163 -394.82724 0 562800 -394.82749 -394.82749 -0.19998739 0.096441713 -0.27960858 -0.41679531 -394.82749 0 562900 -394.82749 -394.82749 -0.61989365 -0.50456642 -1.2192146 -0.13589998 -394.82749 0 563000 -394.82749 -394.82749 -0.34532548 -0.11661201 -0.20597357 -0.71339086 -394.82749 0 563100 -394.82749 -394.82749 -0.11936766 -0.066582631 -0.04224287 -0.24927747 -394.82749 0 563200 -394.82749 -394.82749 -0.13614408 -0.029711779 -0.13290218 -0.24581828 -394.82749 0 563300 -394.82749 -394.82749 -0.0016395475 -0.0030290328 -0.0018491996 -4.0410088e-05 -394.82749 0 563400 -394.82749 -394.82749 -0.00040725091 -0.00067045888 -0.00015273523 -0.00039855862 -394.82749 0 563500 -394.82749 -394.82749 4.2879495e-06 -7.9286628e-05 -5.5507472e-05 0.00014765795 -394.82749 0 563600 -394.82749 -394.82749 7.2158964e-08 2.1561613e-07 -4.9895754e-08 5.0756514e-08 -394.82749 0 563700 -394.82749 -394.82749 5.0988999e-09 5.392252e-09 6.7453802e-09 3.1590676e-09 -394.82749 0 563747 -394.82749 -394.82749 -1.0759989e-09 -1.1401202e-09 -9.2015299e-10 -1.1677234e-09 -394.82749 0 Loop time of 1.61126 on 1 procs for 1042 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.827238161 -394.827493088 -394.827493088 Force two-norm initial, final = 0.237472 2.66277e-12 Force max component initial, final = 0.22479 1.40402e-12 Final line search alpha, max atom move = 1 1.40402e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3783 | 1.3783 | 1.3783 | 0.0 | 85.54 Neigh | 0.018216 | 0.018216 | 0.018216 | 0.0 | 1.13 Comm | 0.02699 | 0.02699 | 0.02699 | 0.0 | 1.68 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.06 Other | | 0.1866 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 42 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 : 563747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563747 -394.82301 -394.82301 55.240937 21.770949 19.170534 124.78133 -394.82301 0 563800 -394.82309 -394.82309 -5.7297806 -1.1688194 -9.2652826 -6.7552398 -394.82309 0 563900 -394.82309 -394.82309 -0.10179323 -0.32215926 -0.21117601 0.22795559 -394.82309 0 564000 -394.82309 -394.82309 0.21332129 0.54871095 0.072053428 0.019199504 -394.82309 0 564100 -394.82309 -394.82309 -0.13484594 -0.12801756 -0.22401986 -0.052500395 -394.82309 0 564200 -394.82309 -394.82309 0.00044328164 0.0057726198 0.032652633 -0.037095407 -394.82309 0 564300 -394.82309 -394.82309 -0.039133177 -0.039505989 -0.029468063 -0.048425479 -394.82309 0 564400 -394.82309 -394.82309 0.010550056 0.0058291497 0.027268118 -0.0014470989 -394.82309 0 564500 -394.82309 -394.82309 -0.0028311921 -0.0011462449 -0.0050411832 -0.0023061484 -394.82309 0 564600 -394.82309 -394.82309 -0.0011214791 -0.0010189898 -0.0008697182 -0.0014757292 -394.82309 0 564700 -394.82309 -394.82309 -6.3007458e-05 -0.00034500343 0.00016154409 -5.563037e-06 -394.82309 0 564800 -394.82309 -394.82309 -2.3408001e-05 -8.8389303e-05 1.4593396e-05 3.571905e-06 -394.82309 0 564900 -394.82309 -394.82309 -1.3631515e-08 -1.5618628e-07 -4.9946777e-08 1.6523851e-07 -394.82309 0 564925 -394.82309 -394.82309 -2.5258838e-08 -3.0570535e-08 -2.0368342e-08 -2.4837637e-08 -394.82309 0 Loop time of 2.00345 on 1 procs for 1178 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.823010548 -394.823092245 -394.823092245 Force two-norm initial, final = 0.154875 6.80346e-11 Force max component initial, final = 0.150057 3.67663e-11 Final line search alpha, max atom move = 1 3.67663e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7794 | 1.7794 | 1.7794 | 0.0 | 88.82 Neigh | 0.014333 | 0.014333 | 0.014333 | 0.0 | 0.72 Comm | 0.03009 | 0.03009 | 0.03009 | 0.0 | 1.50 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0011144 | 0.0011144 | 0.0011144 | 0.0 | 0.06 Other | | 0.1783 | | | 8.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 36 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 : 564925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564925 -394.83038 -394.83038 16.706979 -24.209541 29.697039 44.633439 -394.83038 0 565000 -394.83046 -394.83046 0.35141598 1.2644574 0.91220505 -1.1224145 -394.83046 0 565100 -394.83046 -394.83046 -0.87984203 -1.5472897 -0.28155167 -0.81068472 -394.83046 0 565200 -394.83046 -394.83046 -0.23706055 -0.35778992 -0.063086699 -0.29030504 -394.83046 0 565300 -394.83046 -394.83046 0.015324923 -0.62366793 0.97682871 -0.30718601 -394.83046 0 565400 -394.83046 -394.83046 0.086563525 0.19191536 0.11147261 -0.043697396 -394.83046 0 565500 -394.83046 -394.83046 -0.08866296 -0.10954916 -0.14696642 -0.0094732983 -394.83046 0 565600 -394.83046 -394.83046 -0.0004506802 -0.00014949013 -0.00039960553 -0.00080294494 -394.83046 0 565700 -394.83046 -394.83046 3.2545879e-09 -4.477688e-07 -1.9652087e-06 2.4227413e-06 -394.83046 0 565719 -394.83046 -394.83046 -5.4591727e-10 3.0279133e-08 7.1969431e-08 -1.0388632e-07 -394.83046 0 Loop time of 1.46095 on 1 procs for 794 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.830383487 -394.830460295 -394.830460295 Force two-norm initial, final = 0.0765586 4.06922e-10 Force max component initial, final = 0.0536787 1.24934e-10 Final line search alpha, max atom move = 1 1.24934e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3099 | 1.3099 | 1.3099 | 0.0 | 89.66 Neigh | 0.0063012 | 0.0063012 | 0.0063012 | 0.0 | 0.43 Comm | 0.037263 | 0.037263 | 0.037263 | 0.0 | 2.55 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.06 Other | | 0.1065 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 565719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565719 -394.84804 -394.84804 -14.789739 -56.171431 43.976179 -32.173967 -394.84804 0 565800 -394.84828 -394.84828 0.045680926 0.054731875 0.056941822 0.02536908 -394.84828 0 565900 -394.84828 -394.84828 -0.066519103 -0.12237541 -0.28138086 0.20419896 -394.84828 0 566000 -394.84828 -394.84828 -0.0092682355 -0.027047638 -0.030391124 0.029634056 -394.84828 0 566100 -394.84828 -394.84828 0.0033116666 0.0023347152 0.0072187381 0.00038154662 -394.84828 0 566200 -394.84828 -394.84828 0.0022793275 0.00074058803 0.0017687508 0.0043286436 -394.84828 0 566300 -394.84828 -394.84828 0.0015088592 0.0012096979 0.0015316052 0.0017852745 -394.84828 0 566400 -394.84828 -394.84828 0.00047646098 0.00054440327 0.001247879 -0.00036289932 -394.84828 0 566500 -394.84828 -394.84828 -9.9897918e-09 2.8574917e-07 4.0011457e-07 -7.1583311e-07 -394.84828 0 566600 -394.84828 -394.84828 1.3290033e-08 1.1900271e-08 1.421902e-08 1.3750807e-08 -394.84828 0 566631 -394.84828 -394.84828 -1.6623407e-09 -2.8750469e-09 -1.8535475e-09 -2.5842771e-10 -394.84828 0 Loop time of 1.03994 on 1 procs for 912 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.848037278 -394.848278288 -394.848278288 Force two-norm initial, final = 0.106092 1.30691e-11 Force max component initial, final = 0.0675552 3.45787e-12 Final line search alpha, max atom move = 1 3.45787e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92216 | 0.92216 | 0.92216 | 0.0 | 88.67 Neigh | 0.0078044 | 0.0078044 | 0.0078044 | 0.0 | 0.75 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 2.45 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00097561 | 0.00097561 | 0.00097561 | 0.0 | 0.09 Other | | 0.08334 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 566631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566631 -394.87395 -394.87395 -27.655554 -56.323822 66.974705 -93.617546 -394.87395 0 566700 -394.8744 -394.8744 -0.0042218649 -0.25936098 0.63204353 -0.38534814 -394.8744 0 566800 -394.87441 -394.87441 0.88282753 0.30051909 1.414395 0.93356844 -394.87441 0 566900 -394.87441 -394.87441 -0.20874896 -0.29206317 -0.30510093 -0.029082782 -394.87441 0 567000 -394.87441 -394.87441 -0.04533599 -0.050276747 -0.051512836 -0.034218385 -394.87441 0 567100 -394.87441 -394.87441 0.017630379 0.0098373207 0.01077796 0.032275856 -394.87441 0 567200 -394.87441 -394.87441 0.013355811 0.0093069221 0.011124238 0.019636273 -394.87441 0 567300 -394.87441 -394.87441 0.0050574509 0.0092653414 0.0060865248 -0.00017951366 -394.87441 0 567400 -394.87441 -394.87441 -0.00039152587 -0.00029618861 -0.00080138445 -7.7004536e-05 -394.87441 0 567500 -394.87441 -394.87441 -4.386825e-05 -0.00023811019 0.00048307489 -0.00037656944 -394.87441 0 567600 -394.87441 -394.87441 -7.4025769e-06 2.7794155e-05 -9.8389874e-05 4.8387988e-05 -394.87441 0 567700 -394.87441 -394.87441 -9.0911414e-07 -4.9839794e-07 -1.2473468e-06 -9.8159765e-07 -394.87441 0 567800 -394.87441 -394.87441 4.1726943e-09 -2.3571514e-08 3.5463759e-08 6.2583829e-10 -394.87441 0 567895 -394.87441 -394.87441 -4.2990646e-09 -5.6788529e-09 -2.9399907e-09 -4.2783501e-09 -394.87441 0 Loop time of 1.79982 on 1 procs for 1264 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.873946564 -394.874407789 -394.874407789 Force two-norm initial, final = 0.166627 1.22599e-11 Force max component initial, final = 0.112583 6.82942e-12 Final line search alpha, max atom move = 1 6.82942e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5855 | 1.5855 | 1.5855 | 0.0 | 88.09 Neigh | 0.048397 | 0.048397 | 0.048397 | 0.0 | 2.69 Comm | 0.038244 | 0.038244 | 0.038244 | 0.0 | 2.12 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.02 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.08 Other | | 0.1259 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 567895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567895 -394.90555 -394.90555 -29.389456 -37.024219 93.758668 -144.90282 -394.90555 0 567900 -394.90601 -394.90601 -74.852723 -17.255226 -1.0675191 -206.23542 -394.90601 0 568000 -394.90623 -394.90623 -9.7451703 -14.566046 -2.1533504 -12.516115 -394.90623 0 568100 -394.90624 -394.90624 1.1606803 0.96282217 1.2173038 1.3019149 -394.90624 0 568200 -394.90624 -394.90624 -0.061658667 -0.050833552 -0.040931695 -0.093210754 -394.90624 0 568300 -394.90624 -394.90624 -0.045550783 -0.066494416 -0.057210538 -0.012947397 -394.90624 0 568400 -394.90624 -394.90624 -0.043465394 -0.020303488 -0.026732093 -0.083360602 -394.90624 0 568500 -394.90624 -394.90624 -0.0099501508 -0.0035183115 -0.012417431 -0.01391471 -394.90624 0 568596 -394.90624 -394.90624 -0.025212732 -0.016465872 -0.030003131 -0.029169192 -394.90624 0 Loop time of 1.19279 on 1 procs for 701 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905547635 -394.906237984 -394.906237984 Force two-norm initial, final = 0.224657 5.69592e-05 Force max component initial, final = 0.174243 3.60684e-05 Final line search alpha, max atom move = 1 3.60684e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9972 | 0.9972 | 0.9972 | 0.0 | 83.60 Neigh | 0.043422 | 0.043422 | 0.043422 | 0.0 | 3.64 Comm | 0.037314 | 0.037314 | 0.037314 | 0.0 | 3.13 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.07 Other | | 0.1138 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 568596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568596 -394.94064 -394.94064 -37.842668 -22.279128 114.15451 -205.40338 -394.94064 0 568600 -394.94121 -394.94121 295.7782 401.7773 323.67876 161.87854 -394.94121 0 568700 -394.94173 -394.94173 -4.0780268 0.19601505 -12.465033 0.034937202 -394.94173 0 568800 -394.94173 -394.94173 -0.89514601 -1.2038776 -1.5733864 0.091825997 -394.94173 0 568900 -394.94173 -394.94173 -1.6110476 -0.25652687 -2.77996 -1.796656 -394.94173 0 569000 -394.94174 -394.94174 0.15238193 0.35530464 0.21491689 -0.11307574 -394.94174 0 569100 -394.94174 -394.94174 0.23537202 1.0074427 -0.36732225 0.065995576 -394.94174 0 569200 -394.94174 -394.94174 -0.042039709 -0.18502691 0.03068756 0.028220219 -394.94174 0 569300 -394.94174 -394.94174 -0.36026884 -0.42751617 -0.27975335 -0.37353701 -394.94174 0 569400 -394.94174 -394.94174 0.0018687025 0.0042852551 0.00013789094 0.0011829614 -394.94174 0 569500 -394.94174 -394.94174 2.8637186e-05 3.3528041e-05 2.3649922e-05 2.8733595e-05 -394.94174 0 569600 -394.94174 -394.94174 1.1926659e-08 -1.8723515e-07 -8.2798414e-08 3.0581354e-07 -394.94174 0 569700 -394.94174 -394.94174 -1.6558393e-07 -2.4678745e-07 -5.6551252e-08 -1.934131e-07 -394.94174 0 569800 -394.94174 -394.94174 1.6653112e-09 9.0126103e-10 2.5844748e-09 1.5101978e-09 -394.94174 0 569816 -394.94174 -394.94174 3.6131522e-09 8.448366e-10 4.2199414e-09 5.7746785e-09 -394.94174 0 Loop time of 1.74877 on 1 procs for 1220 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.940644945 -394.941736323 -394.941736323 Force two-norm initial, final = 0.296724 9.49631e-12 Force max component initial, final = 0.246968 6.94437e-12 Final line search alpha, max atom move = 1 6.94437e-12 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4534 | 1.4534 | 1.4534 | 0.0 | 83.11 Neigh | 0.07472 | 0.07472 | 0.07472 | 0.0 | 4.27 Comm | 0.074468 | 0.074468 | 0.074468 | 0.0 | 4.26 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.01 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.07 Other | | 0.1448 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 569816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569816 -394.97906 -394.97906 -81.643649 -37.152508 100.93792 -308.71636 -394.97906 0 569900 -394.98119 -394.98119 -3.2398082 -4.8752901 -1.3980691 -3.4460654 -394.98119 0 570000 -394.98121 -394.98121 0.31267866 0.99462665 -0.28314896 0.22655828 -394.98121 0 570100 -394.98122 -394.98122 0.59950469 0.66219484 0.55673431 0.57958493 -394.98122 0 570200 -394.98122 -394.98122 0.029529062 -0.29708591 -0.12808457 0.51375767 -394.98122 0 570300 -394.98122 -394.98122 -0.014930955 -0.0092363242 -0.024305407 -0.011251135 -394.98122 0 570400 -394.98122 -394.98122 -0.009605627 -0.026188163 0.0063593273 -0.0089880454 -394.98122 0 570500 -394.98122 -394.98122 -0.0055876478 -0.010504882 -0.00075756923 -0.0055004919 -394.98122 0 570600 -394.98122 -394.98122 -0.0047248165 -0.0047999663 -0.0031060884 -0.0062683947 -394.98122 0 570700 -394.98122 -394.98122 -0.00088018714 -0.00084187749 -0.00035778861 -0.0014408953 -394.98122 0 570800 -394.98122 -394.98122 -6.3295876e-05 -0.00014876591 2.1059985e-05 -6.2181704e-05 -394.98122 0 570900 -394.98122 -394.98122 -0.00011211476 -6.2342861e-05 -0.00011670845 -0.00015729298 -394.98122 0 571000 -394.98122 -394.98122 -6.4774037e-07 6.7881052e-07 2.0366813e-06 -4.6587129e-06 -394.98122 0 571100 -394.98122 -394.98122 2.5256965e-07 3.2012069e-07 1.7716485e-07 2.6042341e-07 -394.98122 0 571200 -394.98122 -394.98122 2.2377342e-09 -6.8535332e-09 9.8720463e-09 3.6946896e-09 -394.98122 0 571260 -394.98122 -394.98122 -4.1168064e-09 -2.7864368e-09 -5.3606748e-09 -4.2033077e-09 -394.98122 0 Loop time of 2.2982 on 1 procs for 1444 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.979060045 -394.981215541 -394.981215541 Force two-norm initial, final = 0.409268 8.88659e-12 Force max component initial, final = 0.371136 6.44156e-12 Final line search alpha, max atom move = 1 6.44156e-12 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0021 | 2.0021 | 2.0021 | 0.0 | 87.12 Neigh | 0.06839 | 0.06839 | 0.06839 | 0.0 | 2.98 Comm | 0.066279 | 0.066279 | 0.066279 | 0.0 | 2.88 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.01 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.06 Other | | 0.1597 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 571260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571260 -395.0218 -395.0218 -85.678005 2.8969496 60.819572 -320.75054 -395.0218 0 571300 -395.02358 -395.02358 12.078664 6.0833016 10.743463 19.409228 -395.02358 0 571400 -395.02373 -395.02373 -1.4857959 -2.1588545 -1.3222122 -0.97632087 -395.02373 0 571500 -395.02373 -395.02373 -0.42046176 0.015425861 -0.75513455 -0.52167659 -395.02373 0 571600 -395.02373 -395.02373 -0.27287585 -0.21105189 -0.45906951 -0.14850615 -395.02373 0 571700 -395.02373 -395.02373 0.10873206 0.1741994 0.016587902 0.13540889 -395.02373 0 571798 -395.02373 -395.02373 -0.0041512524 0.0048211361 -0.022704052 0.0054291589 -395.02373 0 Loop time of 0.711622 on 1 procs for 538 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.021797488 -395.023734521 -395.023734521 Force two-norm initial, final = 0.408087 2.98746e-05 Force max component initial, final = 0.385509 2.72784e-05 Final line search alpha, max atom move = 1 2.72784e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58227 | 0.58227 | 0.58227 | 0.0 | 81.82 Neigh | 0.040404 | 0.040404 | 0.040404 | 0.0 | 5.68 Comm | 0.030463 | 0.030463 | 0.030463 | 0.0 | 4.28 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.07 Other | | 0.05787 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 571798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571798 -395.06096 -395.06096 -33.28607 111.50248 16.892834 -228.25352 -395.06096 0 571800 -395.06102 -395.06102 -27.444564 -35.59954 -32.456514 -14.277638 -395.06102 0 571900 -395.06183 -395.06183 -1.1202473 -1.0426986 -0.6628433 -1.6551999 -395.06183 0 572000 -395.06184 -395.06184 1.5359748 1.2965889 1.8642588 1.4470767 -395.06184 0 572100 -395.06184 -395.06184 0.01288042 0.032894248 -0.35254911 0.35829612 -395.06184 0 572200 -395.06184 -395.06184 0.01644071 0.018059473 0.013734846 0.017527811 -395.06184 0 572300 -395.06184 -395.06184 -0.0019853275 -0.0041603827 -0.002798388 0.0010027882 -395.06184 0 572384 -395.06184 -395.06184 -0.00083895452 7.6394368e-05 -0.001237246 -0.0013560119 -395.06184 0 Loop time of 0.844813 on 1 procs for 586 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.06095705 -395.061844218 -395.061844218 Force two-norm initial, final = 0.315204 4.76355e-06 Force max component initial, final = 0.274279 1.62979e-06 Final line search alpha, max atom move = 1 1.62979e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71357 | 0.71357 | 0.71357 | 0.0 | 84.46 Neigh | 0.024124 | 0.024124 | 0.024124 | 0.0 | 2.86 Comm | 0.0166 | 0.0166 | 0.0166 | 0.0 | 1.96 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.07 Other | | 0.08983 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 572384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572384 -395.08933 -395.08933 11.342667 206.53636 -15.311295 -157.19706 -395.08933 0 572400 -395.08968 -395.08968 -30.54033 -11.311924 -23.088091 -57.220974 -395.08968 0 572500 -395.08977 -395.08977 -0.93081237 -2.3411269 0.19630641 -0.6476166 -395.08977 0 572600 -395.08977 -395.08977 -0.10871518 0.28083379 -0.41124406 -0.19573529 -395.08977 0 572700 -395.08977 -395.08977 -0.024687652 -0.16538502 -0.084741641 0.1760637 -395.08977 0 572800 -395.08977 -395.08977 -0.12927608 -0.1136365 -0.13693653 -0.13725522 -395.08977 0 572900 -395.08977 -395.08977 0.0024296623 0.0024066351 0.00239992 0.0024824318 -395.08977 0 572914 -395.08977 -395.08977 0.0006029598 0.0021779341 0.0023660081 -0.0027350628 -395.08977 0 Loop time of 0.969526 on 1 procs for 530 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.089331878 -395.089772182 -395.089772182 Force two-norm initial, final = 0.316044 5.86041e-06 Force max component initial, final = 0.248156 3.28694e-06 Final line search alpha, max atom move = 1 3.28694e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83543 | 0.83543 | 0.83543 | 0.0 | 86.17 Neigh | 0.037867 | 0.037867 | 0.037867 | 0.0 | 3.91 Comm | 0.01711 | 0.01711 | 0.01711 | 0.0 | 1.76 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.06 Other | | 0.07839 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 59 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 : 572914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572914 -395.10745 -395.10745 15.345771 185.7863 -21.497205 -118.25178 -395.10745 0 573000 -395.1077 -395.1077 -0.4075512 -0.48680919 -0.22337203 -0.51247238 -395.1077 0 573100 -395.1077 -395.1077 0.20379458 0.14153849 0.24564553 0.22419972 -395.1077 0 573200 -395.1077 -395.1077 0.028092084 0.026288956 0.031214992 0.026772303 -395.1077 0 573300 -395.1077 -395.1077 0.0037181942 -0.0035172251 0.010293115 0.0043786928 -395.1077 0 573400 -395.1077 -395.1077 -0.032351905 0.014318753 -0.034269004 -0.077105463 -395.1077 0 573500 -395.1077 -395.1077 -0.016469202 -0.021295936 -0.0067300273 -0.021381643 -395.1077 0 573600 -395.1077 -395.1077 -0.0019173941 -0.0016682682 -0.0032964886 -0.00078742558 -395.1077 0 573700 -395.1077 -395.1077 -0.00098786779 -0.00054516375 -0.0013215249 -0.0010969147 -395.1077 0 573800 -395.1077 -395.1077 -1.738389e-05 -1.3172885e-05 -1.9317846e-05 -1.9660939e-05 -395.1077 0 573900 -395.1077 -395.1077 -5.3167383e-07 -6.2215956e-07 -4.3665904e-07 -5.3620288e-07 -395.1077 0 574000 -395.1077 -395.1077 9.4753196e-09 1.1072804e-08 9.9086943e-09 7.4444602e-09 -395.1077 0 574073 -395.1077 -395.1077 1.9078338e-08 1.7561539e-08 1.2942576e-08 2.6730899e-08 -395.1077 0 Loop time of 1.91417 on 1 procs for 1159 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.107448445 -395.107702338 -395.107702338 Force two-norm initial, final = 0.267785 4.15882e-11 Force max component initial, final = 0.223215 3.21227e-11 Final line search alpha, max atom move = 1 3.21227e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6747 | 1.6747 | 1.6747 | 0.0 | 87.49 Neigh | 0.019696 | 0.019696 | 0.019696 | 0.0 | 1.03 Comm | 0.046307 | 0.046307 | 0.046307 | 0.0 | 2.42 Output | 0.00024247 | 0.00024247 | 0.00024247 | 0.0 | 0.01 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.07 Other | | 0.172 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 574073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574073 -395.11985 -395.11985 1.626017 101.47057 -15.72393 -80.868591 -395.11985 0 574100 -395.11993 -395.11993 2.3753005 3.2146874 1.6009573 2.3102569 -395.11993 0 574200 -395.11995 -395.11995 -0.58701819 -0.55442778 -1.0482131 -0.15841372 -395.11995 0 574300 -395.11995 -395.11995 0.23915762 -0.13767307 -0.26676426 1.1219102 -395.11995 0 574400 -395.11995 -395.11995 -0.48046682 -0.54343679 -0.7042862 -0.19367748 -395.11995 0 574500 -395.11995 -395.11995 0.15769895 0.16916959 0.16485187 0.13907539 -395.11995 0 574600 -395.11995 -395.11995 -0.0051812619 -0.010610855 -0.0056674429 0.00073451251 -395.11995 0 574700 -395.11995 -395.11995 -0.0045113278 0.00096158482 -0.0028600721 -0.011635496 -395.11995 0 574800 -395.11995 -395.11995 -0.0018109888 -0.0020486547 -0.00368437 0.00030005819 -395.11995 0 574900 -395.11995 -395.11995 0.00049281683 0.0011520821 0.00026999506 5.6373376e-05 -395.11995 0 575000 -395.11995 -395.11995 -0.0011515826 0.00044741573 -0.00081359487 -0.0030885688 -395.11995 0 575100 -395.11995 -395.11995 -0.00012919161 -0.00017678532 -0.00023143369 2.064418e-05 -395.11995 0 575200 -395.11995 -395.11995 2.7114399e-07 1.2112567e-06 1.112277e-06 -1.5101017e-06 -395.11995 0 575300 -395.11995 -395.11995 6.0633468e-09 1.5209596e-08 3.3569706e-09 -3.7652592e-10 -395.11995 0 575387 -395.11995 -395.11995 1.0485812e-08 1.540695e-08 7.9705196e-09 8.0799654e-09 -395.11995 0 Loop time of 1.85531 on 1 procs for 1314 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.119853771 -395.119947034 -395.119947034 Force two-norm initial, final = 0.15801 2.31146e-11 Force max component initial, final = 0.121911 1.85069e-11 Final line search alpha, max atom move = 1 1.85069e-11 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6227 | 1.6227 | 1.6227 | 0.0 | 87.46 Neigh | 0.03164 | 0.03164 | 0.03164 | 0.0 | 1.71 Comm | 0.053651 | 0.053651 | 0.053651 | 0.0 | 2.89 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.02 Modify | 0.0014622 | 0.0014622 | 0.0014622 | 0.0 | 0.08 Other | | 0.1456 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 575387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575387 -395.12898 -395.12898 -12.243757 3.3624225 -8.7781294 -31.315563 -395.12898 0 575400 -395.12898 -395.12898 3.095523 2.7382395 3.7620853 2.7862443 -395.12898 0 575500 -395.12899 -395.12899 -0.61616996 -1.1459842 -1.1772448 0.47471915 -395.12899 0 575600 -395.12899 -395.12899 -0.44957329 -0.38604487 -0.29415731 -0.66851769 -395.12899 0 575700 -395.12899 -395.12899 -0.053030378 -0.026878771 -0.060378224 -0.07183414 -395.12899 0 575800 -395.12899 -395.12899 0.016339311 0.022694603 0.013299959 0.01302337 -395.12899 0 575900 -395.12899 -395.12899 0.013839212 0.012325157 -0.0020307667 0.031223246 -395.12899 0 576000 -395.12899 -395.12899 0.0037207828 0.0076701937 0.0031886069 0.00030354791 -395.12899 0 576100 -395.12899 -395.12899 2.0558152e-05 0.00011858113 0.00013541047 -0.00019231714 -395.12899 0 576200 -395.12899 -395.12899 3.928005e-05 0.00016603036 -1.7857087e-05 -3.0333125e-05 -395.12899 0 576300 -395.12899 -395.12899 -1.5511869e-07 -6.1226263e-08 -1.3938974e-07 -2.6474006e-07 -395.12899 0 576400 -395.12899 -395.12899 -1.0082511e-08 1.2778855e-09 -1.9981911e-08 -1.1543506e-08 -395.12899 0 576419 -395.12899 -395.12899 9.9276791e-11 -1.4508516e-09 6.3060383e-10 1.1180781e-09 -395.12899 0 Loop time of 1.43714 on 1 procs for 1032 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128976161 -395.128987019 -395.128987019 Force two-norm initial, final = 0.040223 6.07488e-12 Force max component initial, final = 0.0376226 1.743e-12 Final line search alpha, max atom move = 1 1.743e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2689 | 1.2689 | 1.2689 | 0.0 | 88.29 Neigh | 0.005085 | 0.005085 | 0.005085 | 0.0 | 0.35 Comm | 0.042881 | 0.042881 | 0.042881 | 0.0 | 2.98 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.08 Other | | 0.1189 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 576419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576419 -395.1332 -395.1332 -24.16533 -91.987709 0.41779463 19.073924 -395.1332 0 576500 -395.13328 -395.13328 0.38483688 0.26408909 0.27655426 0.61386728 -395.13328 0 576600 -395.13328 -395.13328 -0.0011145392 0.014856561 0.029348411 -0.04754859 -395.13328 0 576700 -395.13328 -395.13328 -0.0021404708 -0.023299487 0.020705402 -0.0038273273 -395.13328 0 576800 -395.13328 -395.13328 0.019997473 0.0083079496 0.040268301 0.01141617 -395.13328 0 576805 -395.13328 -395.13328 -0.021468753 -0.013881333 -0.031810684 -0.018714244 -395.13328 0 Loop time of 0.775125 on 1 procs for 386 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.133203904 -395.133280982 -395.133280982 Force two-norm initial, final = 0.11607 4.98673e-05 Force max component initial, final = 0.110513 3.82141e-05 Final line search alpha, max atom move = 1 3.82141e-05 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68852 | 0.68852 | 0.68852 | 0.0 | 88.83 Neigh | 0.0066917 | 0.0066917 | 0.0066917 | 0.0 | 0.86 Comm | 0.024276 | 0.024276 | 0.024276 | 0.0 | 3.13 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.06 Other | | 0.0551 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 576805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576805 -395.12753 -395.12753 -37.578903 -175.7462 5.8213294 57.188159 -395.12753 0 576900 -395.12775 -395.12775 0.017730361 -0.10923503 -0.63207703 0.79450314 -395.12775 0 577000 -395.12775 -395.12775 0.063871358 0.11750673 -0.057174772 0.13128212 -395.12775 0 577100 -395.12775 -395.12775 -0.02089089 0.012049484 0.0096027874 -0.084324943 -395.12775 0 577200 -395.12775 -395.12775 -0.01678443 -0.0085021652 -0.023589402 -0.018261724 -395.12775 0 577300 -395.12775 -395.12775 0.0006848462 0.00059170668 0.00091350611 0.00054932581 -395.12775 0 577385 -395.12775 -395.12775 -1.0041831e-05 -2.5524401e-06 -1.285581e-05 -1.4717242e-05 -395.12775 0 Loop time of 1.09666 on 1 procs for 580 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127534212 -395.127745844 -395.127745844 Force two-norm initial, final = 0.22645 3.31366e-08 Force max component initial, final = 0.211136 1.76779e-08 Final line search alpha, max atom move = 1 1.76779e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94108 | 0.94108 | 0.94108 | 0.0 | 85.81 Neigh | 0.020317 | 0.020317 | 0.020317 | 0.0 | 1.85 Comm | 0.014581 | 0.014581 | 0.014581 | 0.0 | 1.33 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.05 Other | | 0.12 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 577385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577385 -395.10733 -395.10733 -33.973064 -193.3366 -12.339818 103.75723 -395.10733 0 577400 -395.10769 -395.10769 -7.3747912 9.6880104 -10.74209 -21.070294 -395.10769 0 577500 -395.10772 -395.10772 -2.7481161 -3.9756435 -3.3178674 -0.95083732 -395.10772 0 577600 -395.10772 -395.10772 -0.44324537 -0.31964858 -0.57743998 -0.43264754 -395.10772 0 577700 -395.10772 -395.10772 -0.20567197 -0.28069477 -0.19346273 -0.14285839 -395.10772 0 577800 -395.10772 -395.10772 0.17759014 0.26831708 0.054861001 0.20959234 -395.10772 0 577900 -395.10772 -395.10772 0.0055054564 0.012468237 9.7991288e-05 0.0039501413 -395.10772 0 578000 -395.10772 -395.10772 0.00086492938 0.00056994187 0.0021414906 -0.00011664434 -395.10772 0 578100 -395.10772 -395.10772 0.0001909716 -0.0015086634 6.6592408e-05 0.0020149858 -395.10772 0 578200 -395.10772 -395.10772 3.767191e-05 3.3775026e-06 6.96282e-06 0.00010267541 -395.10772 0 578300 -395.10772 -395.10772 9.9055778e-07 8.1059154e-07 8.8957655e-07 1.2715053e-06 -395.10772 0 578400 -395.10772 -395.10772 1.8791144e-07 3.8003165e-07 3.9191248e-07 -2.0820982e-07 -395.10772 0 578500 -395.10772 -395.10772 8.3042703e-09 3.4029288e-08 -1.7500608e-08 8.3841309e-09 -395.10772 0 578600 -395.10772 -395.10772 2.778914e-09 6.3465864e-09 1.1204508e-09 8.6970481e-10 -395.10772 0 578618 -395.10772 -395.10772 -4.8801577e-10 1.66837e-09 3.5506499e-10 -3.4874823e-09 -395.10772 0 Loop time of 1.73768 on 1 procs for 1233 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.107332874 -395.107720768 -395.107720768 Force two-norm initial, final = 0.270979 5.05279e-12 Force max component initial, final = 0.232259 4.18877e-12 Final line search alpha, max atom move = 1 4.18877e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 89.30 Neigh | 0.012862 | 0.012862 | 0.012862 | 0.0 | 0.74 Comm | 0.049418 | 0.049418 | 0.049418 | 0.0 | 2.84 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.02 Modify | 0.0013509 | 0.0013509 | 0.0013509 | 0.0 | 0.08 Other | | 0.122 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 578618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578618 -395.07338 -395.07338 18.786294 -101.19073 -43.073341 200.62295 -395.07338 0 578700 -395.07426 -395.07426 -3.8850687 -29.7894 18.08771 0.046484063 -395.07426 0 578800 -395.07427 -395.07427 0.016836866 0.20000587 -0.19094028 0.041445007 -395.07427 0 578900 -395.07427 -395.07427 -0.23478499 -0.22433924 0.15376392 -0.63377966 -395.07427 0 579000 -395.07427 -395.07427 0.063749536 0.088712623 0.062460732 0.040075252 -395.07427 0 579100 -395.07427 -395.07427 0.0057136353 0.014138449 0.0040524757 -0.0010500192 -395.07427 0 579200 -395.07427 -395.07427 0.010264932 0.0092051503 0.0010324889 0.020557157 -395.07427 0 579300 -395.07427 -395.07427 0.00795386 -0.0013692003 0.011475716 0.013755064 -395.07427 0 579400 -395.07427 -395.07427 0.010464792 0.0098303564 0.013138076 0.0084259435 -395.07427 0 579500 -395.07427 -395.07427 3.9898058e-05 -7.3386812e-05 2.0898775e-05 0.00017218221 -395.07427 0 579600 -395.07427 -395.07427 2.1844211e-05 0.00017283606 -5.5811469e-05 -5.1491961e-05 -395.07427 0 579700 -395.07427 -395.07427 0.00016088114 8.7806231e-05 -0.00025571829 0.00065055546 -395.07427 0 579800 -395.07427 -395.07427 6.976345e-08 -4.6143018e-07 -3.0956538e-07 9.8028591e-07 -395.07427 0 579900 -395.07427 -395.07427 7.377978e-09 7.0501236e-09 8.1114629e-09 6.9723476e-09 -395.07427 0 580000 -395.07427 -395.07427 -1.6263699e-08 -1.9002071e-08 -1.7060988e-08 -1.2728039e-08 -395.07427 0 580014 -395.07427 -395.07427 -9.5210712e-09 -7.087484e-09 -1.1760134e-08 -9.7155952e-09 -395.07427 0 Loop time of 2.12373 on 1 procs for 1396 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.073384817 -395.074266807 -395.074266807 Force two-norm initial, final = 0.289578 2.06353e-11 Force max component initial, final = 0.241005 1.41282e-11 Final line search alpha, max atom move = 1 1.41282e-11 Iterations, force evaluations = 1396 2792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9153 | 1.9153 | 1.9153 | 0.0 | 90.18 Neigh | 0.026244 | 0.026244 | 0.026244 | 0.0 | 1.24 Comm | 0.063172 | 0.063172 | 0.063172 | 0.0 | 2.97 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.07 Other | | 0.1173 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 580014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580014 -395.03165 -395.03165 79.392132 -13.288778 -69.13965 320.60482 -395.03165 0 580100 -395.03351 -395.03351 -16.594317 5.0242946 -16.037786 -38.769461 -395.03351 0 580200 -395.03354 -395.03354 0.5685597 0.25875127 1.4375688 0.0093590743 -395.03354 0 580300 -395.03354 -395.03354 0.0054715499 0.11469116 -0.054299938 -0.043976573 -395.03354 0 580400 -395.03354 -395.03354 -0.15130077 -0.12080408 -0.011734417 -0.3213638 -395.03354 0 580500 -395.03354 -395.03354 -0.0326183 -0.051066821 -0.014827356 -0.031960724 -395.03354 0 580600 -395.03354 -395.03354 0.001826582 -0.0053064884 0.0047907133 0.0059955212 -395.03354 0 580700 -395.03354 -395.03354 0.0030201293 0.0040139139 0.00047957898 0.004566895 -395.03354 0 580800 -395.03354 -395.03354 -6.4341164e-06 -7.0422748e-06 -5.551182e-05 4.3251745e-05 -395.03354 0 580900 -395.03354 -395.03354 7.1191302e-08 -1.8896354e-07 7.5673653e-09 3.9497007e-07 -395.03354 0 581000 -395.03354 -395.03354 1.3670916e-07 1.6379094e-07 1.4644431e-07 9.9892221e-08 -395.03354 0 581100 -395.03354 -395.03354 2.7501914e-09 8.3928201e-09 -1.4791075e-09 1.3368614e-09 -395.03354 0 581200 -395.03354 -395.03354 -3.4105053e-10 -5.3251074e-10 -2.2613726e-10 -2.645036e-10 -395.03354 0 581218 -395.03354 -395.03354 7.0325676e-10 1.4213165e-10 9.9939773e-10 9.682409e-10 -395.03354 0 Loop time of 2.13491 on 1 procs for 1204 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.031649267 -395.033537589 -395.033537589 Force two-norm initial, final = 0.414238 1.83689e-12 Force max component initial, final = 0.385155 1.20094e-12 Final line search alpha, max atom move = 1 1.20094e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8025 | 1.8025 | 1.8025 | 0.0 | 84.43 Neigh | 0.076356 | 0.076356 | 0.076356 | 0.0 | 3.58 Comm | 0.058375 | 0.058375 | 0.058375 | 0.0 | 2.73 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.06 Other | | 0.1962 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 581218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581218 -394.98973 -394.98973 92.671073 18.160119 -86.357837 346.21094 -394.98973 0 581300 -394.99164 -394.99164 -49.058226 -37.675846 -55.581608 -53.917223 -394.99164 0 581400 -394.99167 -394.99167 -1.149633 0.10420415 -2.0561966 -1.4969067 -394.99167 0 581500 -394.99167 -394.99167 0.053656913 0.037734652 0.018603218 0.10463287 -394.99167 0 581600 -394.99167 -394.99167 -0.0030966497 -0.0019612021 -0.0032004164 -0.0041283306 -394.99167 0 581700 -394.99167 -394.99167 0.00070611313 0.00078994146 0.0006301201 0.00069827784 -394.99167 0 581800 -394.99167 -394.99167 -1.9494542e-06 -6.1353631e-06 6.5518177e-08 2.2148219e-07 -394.99167 0 581900 -394.99167 -394.99167 -1.1135264e-06 -1.9364867e-06 -1.0152226e-06 -3.8886984e-07 -394.99167 0 582000 -394.99167 -394.99167 2.1659181e-08 2.9232334e-08 1.9208158e-08 1.6537052e-08 -394.99167 0 582093 -394.99167 -394.99167 -8.4660438e-09 -9.0494918e-09 -1.1000997e-08 -5.3476429e-09 -394.99167 0 Loop time of 1.45175 on 1 procs for 875 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.989725079 -394.991669346 -394.991669346 Force two-norm initial, final = 0.448207 1.85001e-11 Force max component initial, final = 0.415976 1.3222e-11 Final line search alpha, max atom move = 1 1.3222e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2527 | 1.2527 | 1.2527 | 0.0 | 86.29 Neigh | 0.073545 | 0.073545 | 0.073545 | 0.0 | 5.07 Comm | 0.024587 | 0.024587 | 0.024587 | 0.0 | 1.69 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.06 Other | | 0.09976 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 582093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582093 -394.94795 -394.94795 74.416119 11.77118 -77.097625 288.5748 -394.94795 0 582100 -394.94888 -394.94888 -56.686774 -53.199153 -71.20642 -45.654749 -394.94888 0 582200 -394.94918 -394.94918 -1.199985 -0.649562 -1.3607291 -1.5896639 -394.94918 0 582300 -394.94919 -394.94919 1.116544 0.12417059 0.86448289 2.3609784 -394.94919 0 582400 -394.94919 -394.94919 -0.084507821 0.049019334 -0.42485436 0.12231156 -394.94919 0 582500 -394.94919 -394.94919 -0.026751973 -0.020757048 -0.039104624 -0.020394246 -394.94919 0 582600 -394.94919 -394.94919 0.027216403 -0.0080292897 0.039617656 0.050060842 -394.94919 0 582700 -394.94919 -394.94919 -0.011322268 -0.023985186 -0.0035718793 -0.0064097382 -394.94919 0 582800 -394.94919 -394.94919 -0.026553442 -0.048767394 -0.017770421 -0.013122511 -394.94919 0 582900 -394.94919 -394.94919 -0.001670586 -0.0026665778 -0.0015975875 -0.00074759268 -394.94919 0 583000 -394.94919 -394.94919 -9.413639e-05 -0.0010394368 -0.00018991029 0.00094693788 -394.94919 0 583100 -394.94919 -394.94919 0.00020636349 0.00017074902 0.00023614618 0.00021219526 -394.94919 0 583200 -394.94919 -394.94919 -1.7141136e-07 2.8219137e-06 -4.56581e-06 1.2296622e-06 -394.94919 0 583300 -394.94919 -394.94919 3.3303257e-08 7.0631279e-08 -3.6831165e-09 3.2961609e-08 -394.94919 0 583380 -394.94919 -394.94919 -3.6186882e-09 2.7123322e-09 -9.2400932e-09 -4.3283037e-09 -394.94919 0 Loop time of 1.8498 on 1 procs for 1287 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.947947801 -394.949187813 -394.949187813 Force two-norm initial, final = 0.373376 1.29012e-11 Force max component initial, final = 0.346779 1.11068e-11 Final line search alpha, max atom move = 1 1.11068e-11 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6312 | 1.6312 | 1.6312 | 0.0 | 88.18 Neigh | 0.024469 | 0.024469 | 0.024469 | 0.0 | 1.32 Comm | 0.033459 | 0.033459 | 0.033459 | 0.0 | 1.81 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.001292 | 0.001292 | 0.001292 | 0.0 | 0.07 Other | | 0.1591 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 583380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583380 -394.90641 -394.90641 83.380501 31.970862 -49.463513 267.63416 -394.90641 0 583400 -394.90729 -394.90729 -3.6314943 2.7853512 -11.358589 -2.3212453 -394.90729 0 583500 -394.9074 -394.9074 0.29972528 -0.50130484 0.47794739 0.92253331 -394.9074 0 583600 -394.9074 -394.9074 1.4556869 1.9042008 0.53460891 1.9282508 -394.9074 0 583700 -394.9074 -394.9074 0.0096105487 -0.0043711568 0.025913419 0.0072893842 -394.9074 0 583800 -394.9074 -394.9074 -0.00075083535 -0.0012260951 -0.0016305964 0.0006041855 -394.9074 0 583900 -394.9074 -394.9074 -0.00018111433 -0.001648377 0.00071985025 0.00038518378 -394.9074 0 584000 -394.9074 -394.9074 -5.1459987e-07 -7.2533814e-07 -2.113461e-06 1.2949996e-06 -394.9074 0 584100 -394.9074 -394.9074 -2.3249486e-09 -4.2545234e-09 -5.7843325e-08 5.5123003e-08 -394.9074 0 584113 -394.9074 -394.9074 -1.4292602e-06 -2.9219008e-06 -2.3189137e-08 -1.3426905e-06 -394.9074 0 Loop time of 0.844514 on 1 procs for 733 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.906410687 -394.90740011 -394.90740011 Force two-norm initial, final = 0.341002 3.89543e-09 Force max component initial, final = 0.321655 3.51212e-09 Final line search alpha, max atom move = 1 3.51212e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72891 | 0.72891 | 0.72891 | 0.0 | 86.31 Neigh | 0.022885 | 0.022885 | 0.022885 | 0.0 | 2.71 Comm | 0.018685 | 0.018685 | 0.018685 | 0.0 | 2.21 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.08 Other | | 0.07321 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 584113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584113 -394.86858 -394.86858 96.424803 59.228032 -23.636335 253.68271 -394.86858 0 584200 -394.86938 -394.86938 -9.7263783 4.7075791 -19.609124 -14.27759 -394.86938 0 584300 -394.8694 -394.8694 -0.32296972 -0.00041466322 -2.4688601 1.5003656 -394.8694 0 584400 -394.8694 -394.8694 -0.022232443 -0.0098290532 0.092085564 -0.14895384 -394.8694 0 584500 -394.8694 -394.8694 0.13555364 0.16256113 -0.039417309 0.28351709 -394.8694 0 584600 -394.8694 -394.8694 0.00052467378 0.004366671 0.0029767873 -0.005769437 -394.8694 0 584700 -394.8694 -394.8694 -0.00075361163 -0.00066997031 -0.0016693971 7.8532537e-05 -394.8694 0 584800 -394.8694 -394.8694 0.00035038432 -0.00056473612 0.0030412313 -0.0014253422 -394.8694 0 584900 -394.8694 -394.8694 0.00066700979 -7.6273984e-05 -0.00038021336 0.0024575167 -394.8694 0 584942 -394.8694 -394.8694 -6.7054376e-07 3.2449812e-06 6.0280215e-06 -1.1284634e-05 -394.8694 0 Loop time of 0.854256 on 1 procs for 829 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.868581071 -394.869403919 -394.869403919 Force two-norm initial, final = 0.323704 6.0244e-08 Force max component initial, final = 0.304931 1.35635e-08 Final line search alpha, max atom move = 1 1.35635e-08 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70178 | 0.70178 | 0.70178 | 0.0 | 82.15 Neigh | 0.029319 | 0.029319 | 0.029319 | 0.0 | 3.43 Comm | 0.042491 | 0.042491 | 0.042491 | 0.0 | 4.97 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.09 Other | | 0.07971 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 56 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 : 584942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584942 -394.83803 -394.83803 104.33135 78.610616 -4.0148709 238.3983 -394.83803 0 585000 -394.83864 -394.83864 -24.688101 -5.1825642 -45.83178 -23.04996 -394.83864 0 585100 -394.83866 -394.83866 -0.33329674 0.41475361 -0.98330253 -0.43134131 -394.83866 0 585200 -394.83866 -394.83866 -0.33016478 -0.49017382 0.10409548 -0.604416 -394.83866 0 585300 -394.83866 -394.83866 0.00011297761 0.0092413769 0.0059474875 -0.014849932 -394.83866 0 585400 -394.83866 -394.83866 -0.11952887 -0.23194871 -0.10920052 -0.017437368 -394.83866 0 585500 -394.83866 -394.83866 -0.007105477 0.0051352891 -0.023567938 -0.0028837823 -394.83866 0 585600 -394.83866 -394.83866 -0.004366185 -0.0022832637 -0.0025704365 -0.0082448548 -394.83866 0 585700 -394.83866 -394.83866 -0.00085104637 -0.00097042574 -0.00057699161 -0.0010057218 -394.83866 0 585800 -394.83866 -394.83866 -0.00012633848 -0.00015079901 -0.00013107427 -9.7142149e-05 -394.83866 0 585900 -394.83866 -394.83866 -6.2021013e-07 2.9112536e-08 -1.0154776e-06 -8.7426528e-07 -394.83866 0 586000 -394.83866 -394.83866 -6.8355361e-09 -9.8491046e-08 1.7203142e-07 -9.4046983e-08 -394.83866 0 586084 -394.83866 -394.83866 1.7629112e-09 1.0294247e-09 1.4339401e-09 2.8253688e-09 -394.83866 0 Loop time of 1.3323 on 1 procs for 1142 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.838026848 -394.83865733 -394.83865733 Force two-norm initial, final = 0.308195 4.53327e-12 Force max component initial, final = 0.286605 3.39658e-12 Final line search alpha, max atom move = 1 3.39658e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1892 | 1.1892 | 1.1892 | 0.0 | 89.26 Neigh | 0.016585 | 0.016585 | 0.016585 | 0.0 | 1.24 Comm | 0.032283 | 0.032283 | 0.032283 | 0.0 | 2.42 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.08 Other | | 0.093 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 586084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586084 -394.81749 -394.81749 95.801262 73.007695 5.9366134 208.45948 -394.81749 0 586100 -394.81778 -394.81778 42.175032 30.526406 66.667091 29.3316 -394.81778 0 586200 -394.81787 -394.81787 -0.55620014 -0.51882549 -0.36624201 -0.78353292 -394.81787 0 586300 -394.81787 -394.81787 0.52267326 0.29600613 0.09085788 1.1811558 -394.81787 0 586400 -394.81787 -394.81787 0.5615889 1.3441928 -0.065924627 0.40649854 -394.81787 0 586500 -394.81787 -394.81787 0.15399078 0.15321271 0.27438883 0.034370788 -394.81787 0 586600 -394.81787 -394.81787 0.01110287 0.023386522 0.013685978 -0.0037638888 -394.81787 0 586700 -394.81787 -394.81787 0.0069105859 0.0058390616 0.016997465 -0.0021047688 -394.81787 0 586800 -394.81787 -394.81787 0.0042731895 0.0083282003 -0.0015854216 0.0060767899 -394.81787 0 586900 -394.81787 -394.81787 1.2015685e-06 1.6661075e-05 2.0046726e-05 -3.3103096e-05 -394.81787 0 587000 -394.81787 -394.81787 3.0237997e-08 -4.2735215e-08 8.8033872e-08 4.5415335e-08 -394.81787 0 587100 -394.81787 -394.81787 1.0921212e-09 -5.7697479e-09 2.0886848e-09 6.9574269e-09 -394.81787 0 587200 -394.81787 -394.81787 1.0006016e-08 2.3343765e-08 7.4353596e-09 -7.610775e-10 -394.81787 0 587300 -394.81787 -394.81787 -3.6697808e-09 -3.7122329e-09 -3.1579948e-09 -4.1391146e-09 -394.81787 0 587314 -394.81787 -394.81787 2.3215495e-09 2.4304132e-09 3.0631902e-09 1.4710451e-09 -394.81787 0 Loop time of 1.86459 on 1 procs for 1230 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.817492879 -394.817872548 -394.817872548 Force two-norm initial, final = 0.269026 5.13907e-12 Force max component initial, final = 0.250656 3.68415e-12 Final line search alpha, max atom move = 1 3.68415e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6417 | 1.6417 | 1.6417 | 0.0 | 88.04 Neigh | 0.01813 | 0.01813 | 0.01813 | 0.0 | 0.97 Comm | 0.066617 | 0.066617 | 0.066617 | 0.0 | 3.57 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.02 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.07 Other | | 0.1366 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587314 -394.80831 -394.80831 69.598691 42.542426 12.955817 153.29783 -394.80831 0 587400 -394.80845 -394.80845 7.4628687 0.95230626 10.323771 11.112529 -394.80845 0 587500 -394.80845 -394.80845 -0.24808897 -0.013459974 -0.38392976 -0.34687719 -394.80845 0 587600 -394.80845 -394.80845 0.098130869 0.098251132 0.10747094 0.088670536 -394.80845 0 587700 -394.80845 -394.80845 0.16361808 0.26880542 0.073310832 0.148738 -394.80845 0 587800 -394.80845 -394.80845 -0.021291577 0.00077768946 -0.028227848 -0.036424572 -394.80845 0 587900 -394.80845 -394.80845 -0.019444397 -0.0030166339 -0.023207111 -0.032109445 -394.80845 0 588000 -394.80845 -394.80845 -0.0066068518 -0.0076512475 -0.010983987 -0.0011853205 -394.80845 0 588100 -394.80845 -394.80845 -0.0029501319 -0.0040085111 -0.0056267432 0.00078485871 -394.80845 0 588134 -394.80845 -394.80845 -0.0044611074 -0.00839538 -0.0022285503 -0.0027593919 -394.80845 0 Loop time of 1.03822 on 1 procs for 820 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.808309556 -394.808452942 -394.808452942 Force two-norm initial, final = 0.193066 1.67505e-05 Force max component initial, final = 0.184358 1.00973e-05 Final line search alpha, max atom move = 1 1.00973e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90728 | 0.90728 | 0.90728 | 0.0 | 87.39 Neigh | 0.018067 | 0.018067 | 0.018067 | 0.0 | 1.74 Comm | 0.028145 | 0.028145 | 0.028145 | 0.0 | 2.71 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.08 Other | | 0.08372 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 46 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 : 588134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588134 -394.81049 -394.81049 30.096167 -4.8750655 20.487798 74.675768 -394.81049 0 588200 -394.81054 -394.81054 -11.194595 -3.6478743 -17.9031 -12.032811 -394.81054 0 588300 -394.81054 -394.81054 0.259513 0.57539262 0.16613142 0.037014947 -394.81054 0 588400 -394.81054 -394.81054 0.088033295 0.088877148 0.05963055 0.11559219 -394.81054 0 588500 -394.81054 -394.81054 -0.030486372 -0.055554985 0.021626329 -0.057530459 -394.81054 0 588600 -394.81054 -394.81054 -0.032263723 -0.021041858 -0.019723634 -0.056025677 -394.81054 0 588700 -394.81054 -394.81054 -0.010755098 -0.0095758091 0.0012707472 -0.023960231 -394.81054 0 588800 -394.81054 -394.81054 -0.0049347404 -0.0026670937 -0.0045313449 -0.0076057826 -394.81054 0 588900 -394.81054 -394.81054 -0.013426629 -0.012217146 -0.01718342 -0.01087932 -394.81054 0 589000 -394.81054 -394.81054 -4.0927876e-05 -0.00016022372 -2.038285e-05 5.7822936e-05 -394.81054 0 589100 -394.81054 -394.81054 -9.9401408e-05 -0.00011887979 -6.9149888e-05 -0.00011017454 -394.81054 0 589200 -394.81054 -394.81054 8.223057e-06 1.2828917e-05 6.830149e-06 5.0101048e-06 -394.81054 0 589300 -394.81054 -394.81054 7.996715e-08 6.0640198e-08 5.1137789e-08 1.2812346e-07 -394.81054 0 589353 -394.81054 -394.81054 -8.342837e-09 -1.6988808e-08 -3.3599124e-09 -4.6797908e-09 -394.81054 0 Loop time of 1.38714 on 1 procs for 1219 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.810489814 -394.810541028 -394.810541028 Force two-norm initial, final = 0.0955766 2.22713e-11 Force max component initial, final = 0.0898158 2.04347e-11 Final line search alpha, max atom move = 1 2.04347e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.203 | 1.203 | 1.203 | 0.0 | 86.73 Neigh | 0.011592 | 0.011592 | 0.011592 | 0.0 | 0.84 Comm | 0.033961 | 0.033961 | 0.033961 | 0.0 | 2.45 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.02 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.09 Other | | 0.137 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 26 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 : 589353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589353 -394.82322 -394.82322 -9.0478422 -48.351843 30.14668 -8.9383634 -394.82322 0 589400 -394.82338 -394.82338 -6.8163372 -2.4861939 -5.9361873 -12.02663 -394.82338 0 589500 -394.82338 -394.82338 -1.6863073 -1.4598813 -3.5248186 -0.074221986 -394.82338 0 589600 -394.82338 -394.82338 -0.34592991 -1.1648459 0.53456717 -0.40751098 -394.82338 0 589700 -394.82338 -394.82338 -0.11753111 -0.19479309 -0.11700977 -0.040790463 -394.82338 0 589800 -394.82338 -394.82338 -0.12531604 -0.050300848 -0.13541392 -0.19023336 -394.82338 0 589900 -394.82338 -394.82338 -0.16959646 -0.15357054 -0.1749138 -0.18030504 -394.82338 0 590000 -394.82338 -394.82338 -0.15078707 -0.13881772 -0.14862456 -0.16491893 -394.82338 0 590100 -394.82338 -394.82338 -0.27502648 -0.050125384 -0.54351076 -0.23144331 -394.82338 0 590200 -394.82338 -394.82338 -0.086563284 0.0026921588 -0.15009347 -0.11228854 -394.82338 0 590300 -394.82338 -394.82338 -0.037905508 -0.070679888 -0.0033088406 -0.039727795 -394.82338 0 590380 -394.82338 -394.82338 -0.034955444 0.0078538849 -0.046781514 -0.065938702 -394.82338 0 Loop time of 1.54332 on 1 procs for 1027 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.823215913 -394.823383668 -394.823383668 Force two-norm initial, final = 0.0810197 0.000105902 Force max component initial, final = 0.0581566 7.93061e-05 Final line search alpha, max atom move = 1 7.93061e-05 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3587 | 1.3587 | 1.3587 | 0.0 | 88.04 Neigh | 0.0081382 | 0.0081382 | 0.0081382 | 0.0 | 0.53 Comm | 0.028258 | 0.028258 | 0.028258 | 0.0 | 1.83 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.07 Other | | 0.1469 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 590380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590380 -394.84513 -394.84513 -30.995829 -61.620647 47.582207 -78.949048 -394.84513 0 590400 -394.8455 -394.8455 -5.2045222 -5.2260478 -5.7287074 -4.6588113 -394.8455 0 590500 -394.84553 -394.84553 -0.52929375 -1.2912166 1.2231117 -1.5197764 -394.84553 0 590600 -394.84553 -394.84553 -0.85455216 -0.6583328 -0.82780455 -1.0775191 -394.84553 0 590700 -394.84553 -394.84553 -0.017535115 -0.018058824 -0.015466629 -0.01907989 -394.84553 0 590800 -394.84553 -394.84553 0.0011269287 -0.006832258 0.0095192717 0.0006937723 -394.84553 0 590900 -394.84553 -394.84553 8.3769395e-07 6.3138887e-05 -1.5515549e-05 -4.5110256e-05 -394.84553 0 591000 -394.84553 -394.84553 2.3787417e-06 -2.6143645e-07 -7.8278639e-06 1.5225526e-05 -394.84553 0 591100 -394.84553 -394.84553 -1.2396776e-07 -1.6203706e-07 -5.8235952e-08 -1.5163027e-07 -394.84553 0 591200 -394.84553 -394.84553 -2.6107819e-09 -2.0665072e-08 4.7612786e-10 1.2356598e-08 -394.84553 0 591300 -394.84553 -394.84553 1.4220152e-09 -2.1322161e-11 3.5457225e-09 7.4164539e-10 -394.84553 0 591321 -394.84553 -394.84553 -1.4575656e-09 -1.5044437e-09 -1.2243829e-09 -1.6438703e-09 -394.84553 0 Loop time of 1.14847 on 1 procs for 941 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.845129263 -394.845530044 -394.845530044 Force two-norm initial, final = 0.146161 4.33621e-12 Force max component initial, final = 0.0949539 1.9771e-12 Final line search alpha, max atom move = 1 1.9771e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0159 | 1.0159 | 1.0159 | 0.0 | 88.46 Neigh | 0.018308 | 0.018308 | 0.018308 | 0.0 | 1.59 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 2.29 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.08 Other | | 0.08673 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 42 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 : 591321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591321 -394.87422 -394.87422 -36.621075 -46.829115 70.976729 -134.01084 -394.87422 0 591400 -394.87486 -394.87486 1.5724469 -4.1476063 4.1452992 4.7196478 -394.87486 0 591500 -394.87486 -394.87486 -0.42666331 -0.55346207 -0.7743041 0.047776251 -394.87486 0 591600 -394.87486 -394.87486 -0.52411241 -0.86065276 -0.89734167 0.18565721 -394.87486 0 591700 -394.87486 -394.87486 0.21337133 -0.10828086 0.37231351 0.37608133 -394.87486 0 591800 -394.87486 -394.87486 -0.10491768 -0.15583325 -0.0057292573 -0.15319054 -394.87486 0 591900 -394.87486 -394.87486 0.0064116944 0.006555418 0.0047473777 0.0079322874 -394.87486 0 592000 -394.87486 -394.87486 0.0069306963 0.010476418 0.004189028 0.006126643 -394.87486 0 592092 -394.87486 -394.87486 1.3904324e-06 1.1293488e-05 1.1696107e-05 -1.8818299e-05 -394.87486 0 Loop time of 1.02053 on 1 procs for 771 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.874215683 -394.87486088 -394.87486088 Force two-norm initial, final = 0.204029 3.67593e-08 Force max component initial, final = 0.161163 2.26323e-08 Final line search alpha, max atom move = 1 2.26323e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86634 | 0.86634 | 0.86634 | 0.0 | 84.89 Neigh | 0.052847 | 0.052847 | 0.052847 | 0.0 | 5.18 Comm | 0.021438 | 0.021438 | 0.021438 | 0.0 | 2.10 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.08 Other | | 0.07894 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 592092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592092 -394.90829 -394.90829 -38.677605 -24.102233 93.284303 -185.21488 -394.90829 0 592100 -394.90897 -394.90897 -7.4092556 5.2987367 -12.299223 -15.22728 -394.90897 0 592200 -394.90922 -394.90922 -1.5379504 -1.1310275 -1.9265614 -1.5562624 -394.90922 0 592300 -394.90922 -394.90922 0.45180372 0.66715778 -0.91558456 1.6038379 -394.90922 0 592400 -394.90922 -394.90922 -0.0094188287 0.00023883788 -0.043872435 0.015377111 -394.90922 0 592500 -394.90922 -394.90922 -0.0015114872 -0.0077799646 -0.00027583512 0.0035213382 -394.90922 0 592600 -394.90922 -394.90922 -0.00061222958 0.0022244128 -0.002005068 -0.0020560335 -394.90922 0 592700 -394.90922 -394.90922 -5.5086183e-06 -7.1805185e-07 -1.1629781e-05 -4.1780221e-06 -394.90922 0 592800 -394.90922 -394.90922 8.0539534e-10 1.1085782e-06 1.2941568e-07 -1.2355777e-06 -394.90922 0 592900 -394.90922 -394.90922 -2.9312312e-09 -9.2246342e-09 8.7151786e-09 -8.284238e-09 -394.90922 0 593000 -394.90922 -394.90922 1.7085136e-10 8.7553331e-11 4.6447668e-11 3.7855307e-10 -394.90922 0 593034 -394.90922 -394.90922 2.3162861e-10 7.0939552e-10 -1.4851675e-10 1.3400705e-10 -394.90922 0 Loop time of 1.31865 on 1 procs for 942 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.908290795 -394.909220758 -394.909220758 Force two-norm initial, final = 0.264224 1.33327e-12 Force max component initial, final = 0.222717 8.52956e-13 Final line search alpha, max atom move = 1 8.52956e-13 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1277 | 1.1277 | 1.1277 | 0.0 | 85.52 Neigh | 0.066756 | 0.066756 | 0.066756 | 0.0 | 5.06 Comm | 0.038973 | 0.038973 | 0.038973 | 0.0 | 2.96 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.08 Other | | 0.08399 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 593034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593034 -394.94598 -394.94598 -56.872377 -19.716258 105.54738 -256.44825 -394.94598 0 593100 -394.94749 -394.94749 -1.2171542 9.9147443 -22.595814 9.0296073 -394.94749 0 593200 -394.94754 -394.94754 0.50180958 0.7211019 0.80864675 -0.024319904 -394.94754 0 593300 -394.94754 -394.94754 0.18145088 -0.25441036 -0.14613889 0.94490189 -394.94754 0 593400 -394.94754 -394.94754 0.27027994 0.3149742 -0.050026983 0.54589261 -394.94754 0 593500 -394.94754 -394.94754 0.28628903 0.17598262 0.52733955 0.15554492 -394.94754 0 593600 -394.94754 -394.94754 0.11889272 0.23098321 0.022353702 0.10334124 -394.94754 0 593700 -394.94754 -394.94754 -0.23753488 -0.13475997 -0.3318964 -0.24594826 -394.94754 0 593800 -394.94754 -394.94754 -0.09581438 -0.092588121 -0.18289095 -0.011964071 -394.94754 0 593900 -394.94754 -394.94754 0.025272019 -0.0054125479 0.036291013 0.044937593 -394.94754 0 594000 -394.94754 -394.94754 -0.0003120572 -0.00073208759 -0.0013380407 0.0011339567 -394.94754 0 594100 -394.94754 -394.94754 0.00047372529 0.00030318039 0.00069042631 0.00042756916 -394.94754 0 594200 -394.94754 -394.94754 0.00026853707 0.00031669098 0.00026652618 0.00022239406 -394.94754 0 594300 -394.94754 -394.94754 4.8987305e-06 1.6437316e-06 9.5847982e-06 3.4676618e-06 -394.94754 0 594400 -394.94754 -394.94754 -1.5013798e-09 -1.7171157e-09 -1.297453e-09 -1.4895708e-09 -394.94754 0 594461 -394.94754 -394.94754 2.5213403e-09 2.7040349e-09 2.5902989e-09 2.2696871e-09 -394.94754 0 Loop time of 2.39911 on 1 procs for 1427 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.945983894 -394.947542179 -394.947542179 Force two-norm initial, final = 0.348721 5.50627e-12 Force max component initial, final = 0.308334 3.25055e-12 Final line search alpha, max atom move = 1 3.25055e-12 Iterations, force evaluations = 1427 2854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0364 | 2.0364 | 2.0364 | 0.0 | 84.88 Neigh | 0.029638 | 0.029638 | 0.029638 | 0.0 | 1.24 Comm | 0.08133 | 0.08133 | 0.08133 | 0.0 | 3.39 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.01 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.06 Other | | 0.25 | | | 10.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 594461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594461 -394.98827 -394.98827 -96.833494 -27.428356 86.238756 -349.31088 -394.98827 0 594500 -394.99055 -394.99055 16.726016 11.694845 14.272979 24.210225 -394.99055 0 594600 -394.99079 -394.99079 0.6366478 1.5020568 -0.34806331 0.7559499 -394.99079 0 594700 -394.99079 -394.99079 0.63353233 1.9631861 0.2694416 -0.33203067 -394.99079 0 594800 -394.99079 -394.99079 -0.54432279 -0.6574366 -0.73422967 -0.2413021 -394.99079 0 594900 -394.99079 -394.99079 0.11670748 0.27149337 0.1209333 -0.042304217 -394.99079 0 595000 -394.99079 -394.99079 0.11094629 0.12716606 0.11694428 0.088728526 -394.99079 0 595100 -394.99079 -394.99079 -0.028248344 -0.02635687 -0.02588254 -0.032505623 -394.99079 0 595200 -394.99079 -394.99079 -0.0011530726 -0.001584582 -0.001116434 -0.00075820175 -394.99079 0 595300 -394.99079 -394.99079 -1.125824e-06 2.6095043e-05 -1.2151621e-05 -1.7320894e-05 -394.99079 0 595400 -394.99079 -394.99079 -6.2607739e-07 3.0173512e-07 -6.3483195e-06 4.1683523e-06 -394.99079 0 595500 -394.99079 -394.99079 -5.6596904e-08 -8.0377871e-08 -4.2391565e-08 -4.7021275e-08 -394.99079 0 595600 -394.99079 -394.99079 -1.3067987e-09 -2.0113983e-09 -9.7153399e-09 7.8063421e-09 -394.99079 0 595678 -394.99079 -394.99079 1.8634968e-09 1.9566804e-09 1.8222151e-09 1.8115948e-09 -394.99079 0 Loop time of 1.85746 on 1 procs for 1217 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988273542 -394.990787036 -394.990787036 Force two-norm initial, final = 0.451075 4.58524e-12 Force max component initial, final = 0.419904 2.35142e-12 Final line search alpha, max atom move = 1 2.35142e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6449 | 1.6449 | 1.6449 | 0.0 | 88.56 Neigh | 0.029644 | 0.029644 | 0.029644 | 0.0 | 1.60 Comm | 0.062682 | 0.062682 | 0.062682 | 0.0 | 3.37 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012209 | 0.0012209 | 0.0012209 | 0.0 | 0.07 Other | | 0.1187 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 595678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595678 -395.03353 -395.03353 -62.049144 57.60415 50.361681 -294.11326 -395.03353 0 595700 -395.03482 -395.03482 -78.875647 -151.03815 -71.136561 -14.452236 -395.03482 0 595800 -395.03504 -395.03504 1.0844784 -1.8066404 -3.2994095 8.3594852 -395.03504 0 595900 -395.03505 -395.03505 0.35007901 0.35238281 0.35164939 0.34620484 -395.03505 0 596000 -395.03505 -395.03505 -0.041001165 -0.074293578 0.13314171 -0.18185162 -395.03505 0 596100 -395.03505 -395.03505 -0.0056160776 -0.0052470968 -0.0056088591 -0.0059922769 -395.03505 0 596200 -395.03505 -395.03505 8.4874753e-05 6.7700755e-06 -9.3832448e-06 0.00025723743 -395.03505 0 596300 -395.03505 -395.03505 2.8632252e-05 3.1970728e-05 3.3410528e-05 2.05155e-05 -395.03505 0 596400 -395.03505 -395.03505 -3.9566439e-07 -3.489617e-08 -5.0034657e-07 -6.5175042e-07 -395.03505 0 596500 -395.03505 -395.03505 7.3668275e-09 5.1587045e-09 4.2895235e-09 1.2652255e-08 -395.03505 0 596503 -395.03505 -395.03505 -1.477249e-07 -1.8067934e-07 -7.5869316e-08 -1.8662605e-07 -395.03505 0 Loop time of 0.957502 on 1 procs for 825 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.03352748 -395.035051513 -395.035051513 Force two-norm initial, final = 0.378757 3.25811e-10 Force max component initial, final = 0.353458 2.24334e-10 Final line search alpha, max atom move = 1 2.24334e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81725 | 0.81725 | 0.81725 | 0.0 | 85.35 Neigh | 0.03866 | 0.03866 | 0.03866 | 0.0 | 4.04 Comm | 0.023334 | 0.023334 | 0.023334 | 0.0 | 2.44 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Other | | 0.07724 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 88 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 : 596503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596503 -395.07163 -395.07163 -2.5325692 177.13656 13.465871 -198.20014 -395.07163 0 596600 -395.07229 -395.07229 -1.2669403 -1.6820656 -0.49243411 -1.6263212 -395.07229 0 596700 -395.0723 -395.0723 0.33459548 0.17796236 0.32564716 0.50017692 -395.0723 0 596800 -395.0723 -395.0723 -0.035831607 -0.26444092 -0.19987159 0.35681769 -395.0723 0 596900 -395.0723 -395.0723 0.11189467 0.1350573 0.046104586 0.15452211 -395.0723 0 597000 -395.0723 -395.0723 0.01066199 -0.0028985174 0.020178227 0.01470626 -395.0723 0 597100 -395.0723 -395.0723 0.061924214 0.047727709 0.051424357 0.086620575 -395.0723 0 597200 -395.0723 -395.0723 0.00054644337 0.00083468592 0.00054188901 0.00026275517 -395.0723 0 597300 -395.0723 -395.0723 0.00039109862 0.00077682688 0.0007876721 -0.00039120311 -395.0723 0 597400 -395.0723 -395.0723 -0.0010207986 -0.0010590765 -0.0011083557 -0.00089496362 -395.0723 0 597500 -395.0723 -395.0723 0.00030251471 -0.00026350412 0.00024044101 0.00093060724 -395.0723 0 597600 -395.0723 -395.0723 5.163819e-07 -2.0771522e-05 -1.6617901e-05 3.8938568e-05 -395.0723 0 597652 -395.0723 -395.0723 3.7337146e-07 4.8463834e-07 3.5705149e-07 2.7842456e-07 -395.0723 0 Loop time of 1.41886 on 1 procs for 1149 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.071629131 -395.072298295 -395.072298295 Force two-norm initial, final = 0.326121 2.15649e-09 Force max component initial, final = 0.238153 5.82121e-10 Final line search alpha, max atom move = 1 5.82121e-10 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2061 | 1.2061 | 1.2061 | 0.0 | 85.01 Neigh | 0.024613 | 0.024613 | 0.024613 | 0.0 | 1.73 Comm | 0.033775 | 0.033775 | 0.033775 | 0.0 | 2.38 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.08 Other | | 0.153 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 597652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597652 -395.09839 -395.09839 16.115757 204.01267 -8.5509535 -147.11445 -395.09839 0 597700 -395.09876 -395.09876 31.956838 37.276511 27.127491 31.466511 -395.09876 0 597800 -395.09878 -395.09878 -0.44961639 -1.0610423 -0.66005854 0.37225172 -395.09878 0 597900 -395.09878 -395.09878 -0.17856903 -0.1145384 -0.038859179 -0.38230952 -395.09878 0 598000 -395.09878 -395.09878 0.13451066 0.34675015 0.19232818 -0.13554635 -395.09878 0 598100 -395.09878 -395.09878 0.030758521 0.0082903354 0.044846447 0.039138781 -395.09878 0 598200 -395.09878 -395.09878 -0.00023738384 -0.0011252492 0.00092935777 -0.00051626005 -395.09878 0 598300 -395.09878 -395.09878 -4.3407202e-06 -4.1143693e-07 -1.0568571e-05 -2.0421523e-06 -395.09878 0 598400 -395.09878 -395.09878 -6.3258751e-09 -2.0921794e-08 -3.3582993e-08 3.5527162e-08 -395.09878 0 598482 -395.09878 -395.09878 8.2261031e-10 3.8853637e-10 -6.9538099e-11 2.1488327e-09 -395.09878 0 Loop time of 0.791215 on 1 procs for 830 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 = -395.098388453 -395.098777535 -395.098777535 Force two-norm initial, final = 0.305502 2.92902e-12 Force max component initial, final = 0.245122 2.58243e-12 Final line search alpha, max atom move = 1 2.58243e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6842 | 0.6842 | 0.6842 | 0.0 | 86.47 Neigh | 0.017274 | 0.017274 | 0.017274 | 0.0 | 2.18 Comm | 0.021772 | 0.021772 | 0.021772 | 0.0 | 2.75 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.10 Other | | 0.06701 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 598482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598482 -395.11695 -395.11695 2.5651251 132.66435 -7.5896017 -117.37937 -395.11695 0 598500 -395.11714 -395.11714 -2.52321 -21.505214 18.918826 -4.9832423 -395.11714 0 598600 -395.11718 -395.11718 0.6007387 0.042767335 -0.13586916 1.8953179 -395.11718 0 598700 -395.11718 -395.11718 1.1373961 0.61316794 0.56654402 2.2324763 -395.11718 0 598800 -395.11718 -395.11718 0.43552016 0.21240502 0.1921577 0.90199776 -395.11718 0 598900 -395.11718 -395.11718 -0.052408021 -0.025275075 -0.16859467 0.036645679 -395.11718 0 599000 -395.11718 -395.11718 -0.030815009 -0.073747129 -0.033394391 0.014696494 -395.11718 0 599100 -395.11718 -395.11718 0.0251452 0.0060771094 -0.012520318 0.081878809 -395.11718 0 599200 -395.11718 -395.11718 -0.087651915 -0.22967755 0.043844919 -0.077123115 -395.11718 0 599300 -395.11718 -395.11718 -0.052284352 -0.038184074 -0.068500008 -0.050168974 -395.11718 0 599398 -395.11718 -395.11718 -0.015912466 -0.035295046 -0.0040809986 -0.0083613542 -395.11718 0 Loop time of 1.14606 on 1 procs for 916 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116951495 -395.117183651 -395.117183651 Force two-norm initial, final = 0.215331 6.39415e-05 Force max component initial, final = 0.159392 4.23947e-05 Final line search alpha, max atom move = 1 4.23947e-05 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98495 | 0.98495 | 0.98495 | 0.0 | 85.94 Neigh | 0.01038 | 0.01038 | 0.01038 | 0.0 | 0.91 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 2.01 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.08 Other | | 0.1266 | | | 11.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 599398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599398 -395.1314 -395.1314 -14.361492 36.062131 -1.422256 -77.724351 -395.1314 0 599400 -395.13141 -395.13141 -8.0080763 -7.3023906 -9.096532 -7.6253063 -395.13141 0 599500 -395.13147 -395.13147 3.1809744 0.95658703 5.40822 3.1781161 -395.13147 0 599600 -395.13147 -395.13147 -3.053728 -1.4975281 -2.315665 -5.347991 -395.13147 0 599700 -395.13148 -395.13148 -0.61012848 -0.28427617 -0.43263247 -1.1134768 -395.13148 0 599800 -395.13148 -395.13148 -0.0014828552 -0.027198871 -0.026424229 0.049174534 -395.13148 0 599900 -395.13148 -395.13148 0.074053027 0.054062374 0.058254765 0.10984194 -395.13148 0 600000 -395.13148 -395.13148 -0.045910717 -0.0039779864 -0.089483923 -0.044270241 -395.13148 0 600100 -395.13148 -395.13148 -0.017029824 -0.020144247 -0.014185319 -0.016759906 -395.13148 0 600200 -395.13148 -395.13148 0.0066664591 0.0064578787 0.0017419716 0.011799527 -395.13148 0 600300 -395.13148 -395.13148 0.003168937 0.0038762173 0.0010394934 0.0045911004 -395.13148 0 600379 -395.13148 -395.13148 -0.0026140028 -0.0061828218 0.0023259232 -0.0039851098 -395.13148 0 Loop time of 1.81377 on 1 procs for 981 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.13140444 -395.131476049 -395.131476049 Force two-norm initial, final = 0.104225 1.13538e-05 Force max component initial, final = 0.0933798 7.42731e-06 Final line search alpha, max atom move = 1 7.42731e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5725 | 1.5725 | 1.5725 | 0.0 | 86.70 Neigh | 0.032609 | 0.032609 | 0.032609 | 0.0 | 1.80 Comm | 0.041696 | 0.041696 | 0.041696 | 0.0 | 2.30 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.05 Other | | 0.1657 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 600379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600379 -395.14218 -395.14218 -26.177728 -60.979253 6.2828103 -23.836742 -395.14218 0 600400 -395.14219 -395.14219 -0.10102286 0.30005749 0.16722536 -0.77035143 -395.14219 0 600500 -395.14219 -395.14219 -0.25176102 -0.79243667 -0.65230881 0.68946243 -395.14219 0 600600 -395.14219 -395.14219 0.0087619831 0.0037378301 -0.022264363 0.044812482 -395.14219 0 600700 -395.14219 -395.14219 0.034202266 0.063554277 0.077942319 -0.038889797 -395.14219 0 600800 -395.14219 -395.14219 0.086238093 0.11112022 0.15748154 -0.0098874777 -395.14219 0 600900 -395.14219 -395.14219 -0.0040527114 -0.0061260163 -0.0047483203 -0.0012837977 -395.14219 0 601000 -395.14219 -395.14219 -5.6930734e-05 0.00019443167 7.4943143e-05 -0.00044016701 -395.14219 0 601100 -395.14219 -395.14219 1.2335783e-07 -3.7007094e-06 1.8446522e-07 3.8863177e-06 -395.14219 0 601200 -395.14219 -395.14219 -3.6996871e-09 -1.5688127e-08 1.3463507e-08 -8.8744408e-09 -395.14219 0 601263 -395.14219 -395.14219 -7.6634127e-09 -7.374825e-09 -6.7829221e-09 -8.832491e-09 -395.14219 0 Loop time of 1.22576 on 1 procs for 884 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.142178242 -395.142193379 -395.142193379 Force two-norm initial, final = 0.0798079 1.74859e-11 Force max component initial, final = 0.0732585 1.06108e-11 Final line search alpha, max atom move = 1 1.06108e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 84.71 Neigh | 0.0032823 | 0.0032823 | 0.0032823 | 0.0 | 0.27 Comm | 0.050932 | 0.050932 | 0.050932 | 0.0 | 4.16 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00094104 | 0.00094104 | 0.00094104 | 0.0 | 0.08 Other | | 0.1321 | | | 10.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 601263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601263 -395.14573 -395.14573 -35.061156 -147.88805 15.945282 26.759297 -395.14573 0 601300 -395.14584 -395.14584 -1.0992368 -1.9625615 -0.24882244 -1.0863264 -395.14584 0 601400 -395.14584 -395.14584 0.5143517 0.16698488 0.70322618 0.67284405 -395.14584 0 601500 -395.14584 -395.14584 0.30893994 0.21993931 0.44816757 0.25871293 -395.14584 0 601600 -395.14584 -395.14584 0.021557854 0.053835362 -0.004272582 0.015110784 -395.14584 0 601700 -395.14584 -395.14584 0.00018418931 2.143455e-05 -0.00063717975 0.0011683131 -395.14584 0 601800 -395.14584 -395.14584 4.0849814e-06 -3.6315253e-05 2.8356357e-05 2.021384e-05 -395.14584 0 601842 -395.14584 -395.14584 1.1190413e-06 1.6640533e-06 2.9191132e-06 -1.2260424e-06 -395.14584 0 Loop time of 0.896232 on 1 procs for 579 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.145731695 -395.145840687 -395.145840687 Force two-norm initial, final = 0.184195 5.05646e-09 Force max component initial, final = 0.177663 3.50634e-09 Final line search alpha, max atom move = 1 3.50634e-09 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77524 | 0.77524 | 0.77524 | 0.0 | 86.50 Neigh | 0.0036905 | 0.0036905 | 0.0036905 | 0.0 | 0.41 Comm | 0.018609 | 0.018609 | 0.018609 | 0.0 | 2.08 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.06 Other | | 0.09801 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 601842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601842 -395.13645 -395.13645 -36.954334 -197.39425 14.490627 72.040616 -395.13645 0 601900 -395.13671 -395.13671 -1.1676508 0.080308017 2.6144159 -6.1976763 -395.13671 0 602000 -395.13671 -395.13671 -0.23721538 -0.13258178 -0.42657895 -0.15248541 -395.13671 0 602100 -395.13671 -395.13671 0.0083549236 0.19150939 -0.051184598 -0.11526002 -395.13671 0 602200 -395.13671 -395.13671 0.0073077673 -0.046153669 0.01187047 0.056206501 -395.13671 0 602300 -395.13671 -395.13671 -0.0043926373 -0.022166899 0.012708183 -0.003719196 -395.13671 0 602400 -395.13671 -395.13671 -0.0019675503 -0.0018862207 0.0040560934 -0.0080725235 -395.13671 0 602500 -395.13671 -395.13671 -6.0400642e-05 -1.7982479e-05 -5.5727423e-05 -0.00010749202 -395.13671 0 602600 -395.13671 -395.13671 -5.6566681e-05 -7.9056278e-05 -3.3566993e-05 -5.7076774e-05 -395.13671 0 602700 -395.13671 -395.13671 -3.4088156e-08 8.6337367e-09 -1.2404974e-07 1.315154e-08 -395.13671 0 602800 -395.13671 -395.13671 5.6775452e-09 6.0083673e-09 1.2027225e-08 -1.0029566e-09 -395.13671 0 602852 -395.13671 -395.13671 -3.7809944e-10 8.8404336e-11 -6.9571942e-10 -5.2698323e-10 -395.13671 0 Loop time of 1.39573 on 1 procs for 1010 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.136446588 -395.136709566 -395.136709566 Force two-norm initial, final = 0.257725 1.43085e-12 Force max component initial, final = 0.237128 8.35621e-13 Final line search alpha, max atom move = 1 8.35621e-13 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 87.40 Neigh | 0.015609 | 0.015609 | 0.015609 | 0.0 | 1.12 Comm | 0.042781 | 0.042781 | 0.042781 | 0.0 | 3.07 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.02 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.07 Other | | 0.1162 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 602852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602852 -395.11173 -395.11173 -3.0752973 -140.9187 -12.072653 143.76546 -395.11173 0 602900 -395.11225 -395.11225 -0.088976338 1.9580061 -1.7972112 -0.42772395 -395.11225 0 603000 -395.11226 -395.11226 -0.74954112 0.0022235294 -0.51907195 -1.7317749 -395.11226 0 603100 -395.11226 -395.11226 -0.49192403 -0.07898848 -0.73198906 -0.66479454 -395.11226 0 603200 -395.11226 -395.11226 -0.24472467 -0.51592389 0.005820598 -0.22407073 -395.11226 0 603300 -395.11226 -395.11226 0.035672705 0.029946162 0.034408406 0.042663547 -395.11226 0 603400 -395.11226 -395.11226 0.030085846 -0.022985861 0.13664537 -0.023401974 -395.11226 0 603500 -395.11226 -395.11226 0.0063516729 0.0016876208 0.0094381293 0.0079292686 -395.11226 0 603600 -395.11226 -395.11226 0.0010739002 0.00070816736 0.00057301689 0.0019405164 -395.11226 0 603700 -395.11226 -395.11226 0.00020759935 0.00025708494 0.00012840057 0.00023731255 -395.11226 0 603800 -395.11226 -395.11226 1.0195619e-07 -1.9354313e-07 -1.9479938e-06 2.4474055e-06 -395.11226 0 603869 -395.11226 -395.11226 1.608171e-08 -2.3043147e-09 -2.9176327e-08 7.9725773e-08 -395.11226 0 Loop time of 1.58297 on 1 procs for 1017 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111727011 -395.112261113 -395.112261113 Force two-norm initial, final = 0.25285 1.03159e-10 Force max component initial, final = 0.172698 9.57542e-11 Final line search alpha, max atom move = 1 9.57542e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3588 | 1.3588 | 1.3588 | 0.0 | 85.84 Neigh | 0.017678 | 0.017678 | 0.017678 | 0.0 | 1.12 Comm | 0.070269 | 0.070269 | 0.070269 | 0.0 | 4.44 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.06 Other | | 0.135 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 603869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603869 -395.07215 -395.07215 40.438532 48.25159 -109.96728 183.03128 -395.07215 0 603900 -395.07254 -395.07254 -3.3026296 -6.6691972 -0.48006163 -2.75863 -395.07254 0 604000 -395.07256 -395.07256 2.5473331 5.7619603 0.84086516 1.0391737 -395.07256 0 604100 -395.07256 -395.07256 0.039611938 0.46627785 -0.11913752 -0.22830451 -395.07256 0 604200 -395.07256 -395.07256 0.031354408 0.1260259 0.017225316 -0.049187997 -395.07256 0 604300 -395.07256 -395.07256 0.043683622 0.056153314 -0.037379726 0.11227728 -395.07256 0 604400 -395.07256 -395.07256 0.00082763629 0.0015739737 -0.00048013317 0.0013890684 -395.07256 0 604500 -395.07256 -395.07256 0.00078453936 -0.00033225469 0.0010087978 0.0016770749 -395.07256 0 604600 -395.07256 -395.07256 3.1803558e-05 5.5032548e-05 2.3682999e-05 1.6695128e-05 -395.07256 0 604700 -395.07256 -395.07256 -1.0548103e-07 -1.6291371e-07 -4.2227394e-08 -1.11302e-07 -395.07256 0 604800 -395.07256 -395.07256 1.965455e-08 3.061104e-08 -6.6027836e-09 3.4955392e-08 -395.07256 0 604807 -395.07256 -395.07256 -2.6972502e-09 1.4708461e-08 -1.7804126e-08 -4.9960855e-09 -395.07256 0 Loop time of 1.32403 on 1 procs for 938 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072154247 -395.072563959 -395.072563959 Force two-norm initial, final = 0.268624 3.01368e-11 Force max component initial, final = 0.219868 2.13927e-11 Final line search alpha, max atom move = 1 2.13927e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.141 | 1.141 | 1.141 | 0.0 | 86.17 Neigh | 0.029401 | 0.029401 | 0.029401 | 0.0 | 2.22 Comm | 0.024689 | 0.024689 | 0.024689 | 0.0 | 1.86 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.07 Other | | 0.1278 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 604807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604807 -395.0312 -395.0312 52.755529 -55.093491 -63.857474 277.21755 -395.0312 0 604900 -395.03274 -395.03274 1.4032765 -0.71531693 2.5070282 2.4181182 -395.03274 0 605000 -395.03275 -395.03275 0.45688471 0.18025615 0.91998427 0.2704137 -395.03275 0 605100 -395.03275 -395.03275 0.41653093 0.4069952 0.64616962 0.19642797 -395.03275 0 605200 -395.03275 -395.03275 -0.17826229 -0.73636782 -0.2975337 0.49911463 -395.03275 0 605300 -395.03275 -395.03275 0.022660344 0.014896422 0.091762343 -0.038677732 -395.03275 0 605400 -395.03275 -395.03275 -0.45171636 -0.45102861 -0.56080996 -0.34331052 -395.03275 0 605500 -395.03275 -395.03275 -0.012333536 0.0048888448 -0.032053496 -0.0098359586 -395.03275 0 605600 -395.03275 -395.03275 0.00061220508 0.0025462431 0.0022477465 -0.0029573744 -395.03275 0 605602 -395.03275 -395.03275 -0.030406006 -0.033274673 -0.052106659 -0.0058366868 -395.03275 0 Loop time of 1.25206 on 1 procs for 795 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.031200696 -395.032745984 -395.032745984 Force two-norm initial, final = 0.367003 7.54939e-05 Force max component initial, final = 0.33303 6.2609e-05 Final line search alpha, max atom move = 1 6.2609e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0831 | 1.0831 | 1.0831 | 0.0 | 86.50 Neigh | 0.044943 | 0.044943 | 0.044943 | 0.0 | 3.59 Comm | 0.020787 | 0.020787 | 0.020787 | 0.0 | 1.66 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.06 Other | | 0.1024 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 605602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605602 -394.9885 -394.9885 98.820834 12.195233 -76.979336 361.24661 -394.9885 0 605700 -394.99075 -394.99075 16.769307 20.681968 13.018121 16.607832 -394.99075 0 605800 -394.99076 -394.99076 0.14686113 0.32007517 0.12202218 -0.0015139724 -394.99076 0 605900 -394.99076 -394.99076 0.69442213 1.1630266 0.041042179 0.87919759 -394.99076 0 606000 -394.99076 -394.99076 0.014004722 0.076034774 0.087629574 -0.12165018 -394.99076 0 606100 -394.99076 -394.99076 0.082418262 0.13851378 -0.0074490625 0.11619007 -394.99076 0 606200 -394.99076 -394.99076 0.062057041 0.084033983 0.025171211 0.076965929 -394.99076 0 606300 -394.99076 -394.99076 0.026314771 0.057387649 0.016346265 0.0052103992 -394.99076 0 606312 -394.99076 -394.99076 0.021124043 0.027866533 0.019771475 0.015734121 -394.99076 0 Loop time of 1.11565 on 1 procs for 710 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988498967 -394.990762175 -394.990762175 Force two-norm initial, final = 0.465076 4.87905e-05 Force max component initial, final = 0.434023 3.34878e-05 Final line search alpha, max atom move = 1 3.34878e-05 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94716 | 0.94716 | 0.94716 | 0.0 | 84.90 Neigh | 0.033246 | 0.033246 | 0.033246 | 0.0 | 2.98 Comm | 0.0356 | 0.0356 | 0.0356 | 0.0 | 3.19 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.06 Other | | 0.0988 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 83 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 : 606312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606312 -394.94724 -394.94724 81.422518 6.2690552 -73.221621 311.22012 -394.94724 0 606400 -394.94876 -394.94876 -4.0967833 -2.3181477 -4.0182356 -5.9539667 -394.94876 0 606500 -394.94877 -394.94877 0.33326332 0.89959381 0.77801182 -0.67781568 -394.94877 0 606600 -394.94877 -394.94877 0.21827158 0.10253829 0.054674404 0.49760204 -394.94877 0 606700 -394.94877 -394.94877 0.025364539 0.11602801 0.053295966 -0.09323036 -394.94877 0 606800 -394.94877 -394.94877 -0.019971206 -0.028424183 -0.043681591 0.012192156 -394.94877 0 606900 -394.94877 -394.94877 -0.0060917468 0.018667409 0.0099559911 -0.046898641 -394.94877 0 606952 -394.94877 -394.94877 -0.0043467991 -0.0021886669 -0.00032303327 -0.010528697 -394.94877 0 Loop time of 1.23297 on 1 procs for 640 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.947235742 -394.948766314 -394.948766314 Force two-norm initial, final = 0.400838 1.31877e-05 Force max component initial, final = 0.373985 1.265e-05 Final line search alpha, max atom move = 1 1.265e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0808 | 1.0808 | 1.0808 | 0.0 | 87.66 Neigh | 0.054348 | 0.054348 | 0.054348 | 0.0 | 4.41 Comm | 0.030297 | 0.030297 | 0.030297 | 0.0 | 2.46 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.05 Other | | 0.06672 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 606952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606952 -394.90594 -394.90594 84.729443 20.419625 -51.008583 284.77729 -394.90594 0 607000 -394.90708 -394.90708 4.9541747 4.4083922 11.6341 -1.1799683 -394.90708 0 607100 -394.90711 -394.90711 -0.68912753 -0.89716529 -0.27795184 -0.89226547 -394.90711 0 607200 -394.90711 -394.90711 -0.14479034 -0.48770423 -0.38957301 0.4429062 -394.90711 0 607300 -394.90711 -394.90711 -0.39118087 -0.46510182 -0.094995716 -0.61344508 -394.90711 0 607400 -394.90711 -394.90711 0.010125145 -0.01503208 -0.0018468051 0.047254321 -394.90711 0 607500 -394.90711 -394.90711 -0.0018001256 -0.017436064 0.0073833693 0.0046523177 -394.90711 0 607600 -394.90711 -394.90711 -0.002510657 0.0043636802 -0.017375167 0.005479516 -394.90711 0 607700 -394.90711 -394.90711 -0.002340233 -0.0020382615 -0.0029576873 -0.0020247503 -394.90711 0 607800 -394.90711 -394.90711 -0.00079226862 -0.0014297789 -0.00047040046 -0.00047662653 -394.90711 0 607900 -394.90711 -394.90711 -5.1066447e-05 -6.2526651e-05 -4.5487723e-05 -4.5184966e-05 -394.90711 0 608000 -394.90711 -394.90711 -4.2575641e-07 -1.2101836e-07 -8.1179356e-07 -3.4445732e-07 -394.90711 0 608100 -394.90711 -394.90711 -5.3875165e-10 1.9620571e-09 -1.2499138e-09 -2.3283982e-09 -394.90711 0 608143 -394.90711 -394.90711 4.4049234e-09 7.5312781e-09 2.4169381e-09 3.2665539e-09 -394.90711 0 Loop time of 2.21003 on 1 procs for 1191 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.90594176 -394.907114351 -394.907114351 Force two-norm initial, final = 0.361935 1.21315e-11 Force max component initial, final = 0.342258 9.05282e-12 Final line search alpha, max atom move = 1 9.05282e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8762 | 1.8762 | 1.8762 | 0.0 | 84.89 Neigh | 0.061366 | 0.061366 | 0.061366 | 0.0 | 2.78 Comm | 0.059019 | 0.059019 | 0.059019 | 0.0 | 2.67 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.05 Other | | 0.2121 | | | 9.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 608143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608143 -394.86718 -394.86718 97.153803 49.14197 -28.112485 270.43193 -394.86718 0 608200 -394.86814 -394.86814 -62.48902 -49.597802 -62.760834 -75.108423 -394.86814 0 608300 -394.86816 -394.86816 -1.4553031 -1.0368257 -1.7474009 -1.5816827 -394.86816 0 608400 -394.86816 -394.86816 -0.067082561 -0.014668903 0.00050827777 -0.18708706 -394.86816 0 608500 -394.86816 -394.86816 -0.071889554 -0.46942258 0.11830874 0.13544518 -394.86816 0 608600 -394.86816 -394.86816 -0.010690133 -0.0066201748 -0.031376441 0.0059262168 -394.86816 0 608700 -394.86816 -394.86816 -0.0096007371 -0.036495935 -0.0015545117 0.0092482351 -394.86816 0 608800 -394.86816 -394.86816 -0.0043962107 -0.015239351 -0.0060095208 0.0080602402 -394.86816 0 608900 -394.86816 -394.86816 -0.016834924 -0.014080577 -0.01564611 -0.020778084 -394.86816 0 609000 -394.86816 -394.86816 -3.2975724e-05 -2.5656655e-05 -3.8963269e-05 -3.4307247e-05 -394.86816 0 609100 -394.86816 -394.86816 -3.4442596e-06 -2.8655557e-06 -4.9672466e-06 -2.4999766e-06 -394.86816 0 609200 -394.86816 -394.86816 -1.2188535e-09 -1.9668703e-09 -1.5129315e-09 -1.7675854e-10 -394.86816 0 609300 -394.86816 -394.86816 4.1963537e-09 1.1824641e-09 1.3368789e-09 1.0069718e-08 -394.86816 0 609341 -394.86816 -394.86816 8.1508032e-10 1.0108055e-09 2.0759279e-09 -6.4149249e-10 -394.86816 0 Loop time of 2.26445 on 1 procs for 1198 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867177253 -394.868162489 -394.868162489 Force two-norm initial, final = 0.343099 3.21021e-12 Force max component initial, final = 0.325064 2.49599e-12 Final line search alpha, max atom move = 1 2.49599e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.828 | 1.828 | 1.828 | 0.0 | 80.73 Neigh | 0.035162 | 0.035162 | 0.035162 | 0.0 | 1.55 Comm | 0.11795 | 0.11795 | 0.11795 | 0.0 | 5.21 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0012252 | 0.0012252 | 0.0012252 | 0.0 | 0.05 Other | | 0.2818 | | | 12.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 48 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 : 609341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609341 -394.83427 -394.83427 107.08898 76.07261 -8.4207697 253.61509 -394.83427 0 609400 -394.83503 -394.83503 2.9929355 2.4051448 3.6081707 2.9654909 -394.83503 0 609500 -394.83505 -394.83505 0.30962872 0.23367179 0.12421004 0.57100434 -394.83505 0 609600 -394.83505 -394.83505 0.14671877 0.20404503 0.099887794 0.13622348 -394.83505 0 609700 -394.83505 -394.83505 -0.0051495093 -0.030085195 -0.086512962 0.10114963 -394.83505 0 609800 -394.83505 -394.83505 -0.049450577 -0.065545842 -0.041768243 -0.041037647 -394.83505 0 609900 -394.83505 -394.83505 0.019008782 0.0067113195 0.018606956 0.031708071 -394.83505 0 610000 -394.83505 -394.83505 -0.0003292736 -0.00025080189 -0.00022368423 -0.0005133347 -394.83505 0 610100 -394.83505 -394.83505 -3.3021717e-08 -4.1015096e-07 3.6649937e-07 -5.541356e-08 -394.83505 0 610200 -394.83505 -394.83505 -1.2634876e-07 -9.5013069e-08 -1.4191789e-07 -1.4211533e-07 -394.83505 0 610275 -394.83505 -394.83505 -1.0515499e-09 1.400556e-09 1.8075101e-09 -6.3627157e-09 -394.83505 0 Loop time of 1.73618 on 1 procs for 934 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.834265558 -394.835052558 -394.835052558 Force two-norm initial, final = 0.326673 8.41756e-12 Force max component initial, final = 0.3049 7.64908e-12 Final line search alpha, max atom move = 1 7.64908e-12 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4276 | 1.4276 | 1.4276 | 0.0 | 82.23 Neigh | 0.073723 | 0.073723 | 0.073723 | 0.0 | 4.25 Comm | 0.064006 | 0.064006 | 0.064006 | 0.0 | 3.69 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.05 Other | | 0.1698 | | | 9.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 60 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 : 610275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610275 -394.81014 -394.81014 105.64342 84.8478 3.8686794 228.21379 -394.81014 0 610300 -394.81061 -394.81061 -4.6402174 -5.4698453 -6.9514005 -1.4994065 -394.81061 0 610400 -394.81067 -394.81067 0.5465346 0.37446362 0.30263854 0.96250165 -394.81067 0 610500 -394.81067 -394.81067 -0.11796039 -0.43015978 -0.35143354 0.42771216 -394.81067 0 610600 -394.81067 -394.81067 -0.26087262 -0.12358907 -0.49910682 -0.15992196 -394.81067 0 610686 -394.81067 -394.81067 -0.010251867 -0.0085512261 -0.013300999 -0.0089033759 -394.81067 0 Loop time of 0.732309 on 1 procs for 411 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.810137738 -394.810669051 -394.810669051 Force two-norm initial, final = 0.297768 2.22374e-05 Force max component initial, final = 0.274412 1.5998e-05 Final line search alpha, max atom move = 1 1.5998e-05 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57499 | 0.57499 | 0.57499 | 0.0 | 78.52 Neigh | 0.073486 | 0.073486 | 0.073486 | 0.0 | 10.03 Comm | 0.029199 | 0.029199 | 0.029199 | 0.0 | 3.99 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.06 Other | | 0.05409 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 610686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610686 -394.79653 -394.79653 84.211267 63.087357 8.967024 180.57942 -394.79653 0 610700 -394.79671 -394.79671 4.2039129 4.4950174 8.1536111 -0.03688965 -394.79671 0 610800 -394.79677 -394.79677 -0.35855569 -0.10986277 -0.42477057 -0.54103374 -394.79677 0 610900 -394.79678 -394.79678 -0.26252826 -0.27489766 -0.12402651 -0.38866062 -394.79678 0 611000 -394.79678 -394.79678 0.028271422 0.055418541 0.025996261 0.0033994641 -394.79678 0 611100 -394.79678 -394.79678 0.047743225 0.087363028 0.033041431 0.022825218 -394.79678 0 611200 -394.79678 -394.79678 -0.0049726286 -0.0020852909 -0.036168622 0.023336027 -394.79678 0 611300 -394.79678 -394.79678 -0.0020163484 -0.0036548281 0.0082776748 -0.010671892 -394.79678 0 611400 -394.79678 -394.79678 -0.008294342 -0.0073546079 -0.016652455 -0.00087596325 -394.79678 0 611500 -394.79678 -394.79678 5.7431365e-05 0.00016095513 0.00018458719 -0.00017324822 -394.79678 0 611600 -394.79678 -394.79678 -0.00013762797 -5.817051e-05 0.00040297579 -0.00075768917 -394.79678 0 611700 -394.79678 -394.79678 -5.8407918e-05 -3.9310405e-05 -7.3140077e-06 -0.00012859934 -394.79678 0 611800 -394.79678 -394.79678 1.620581e-05 1.8975809e-05 1.2241864e-05 1.7399756e-05 -394.79678 0 611900 -394.79678 -394.79678 -8.8699647e-09 -2.5135863e-08 -8.3584744e-09 6.8844435e-09 -394.79678 0 611994 -394.79678 -394.79678 8.8882684e-10 -1.8479349e-11 6.3634471e-10 2.0486152e-09 -394.79678 0 Loop time of 1.61553 on 1 procs for 1308 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796529768 -394.796775281 -394.796775281 Force two-norm initial, final = 0.232366 2.80116e-12 Force max component initial, final = 0.217174 2.46371e-12 Final line search alpha, max atom move = 1 2.46371e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4086 | 1.4086 | 1.4086 | 0.0 | 87.19 Neigh | 0.021291 | 0.021291 | 0.021291 | 0.0 | 1.32 Comm | 0.051942 | 0.051942 | 0.051942 | 0.0 | 3.22 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.09 Other | | 0.1321 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 42 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 : 611994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611994 -394.79383 -394.79383 45.946062 17.971531 13.817426 106.04923 -394.79383 0 612000 -394.79386 -394.79386 -49.768433 -55.902829 -68.67755 -24.724921 -394.79386 0 612100 -394.79389 -394.79389 0.15914742 0.14976794 0.22319323 0.10448111 -394.79389 0 612200 -394.79389 -394.79389 0.068961431 0.12403838 0.11007031 -0.027224395 -394.79389 0 612300 -394.79389 -394.79389 0.021293233 0.016838362 0.029633856 0.017407482 -394.79389 0 612400 -394.79389 -394.79389 -0.0082458604 -0.0095083106 -0.0074407297 -0.0077885409 -394.79389 0 612500 -394.79389 -394.79389 0.0083253124 0.0066521039 0.012052071 0.0062717618 -394.79389 0 612600 -394.79389 -394.79389 0.00020029405 0.00026455953 0.00088921873 -0.00055289612 -394.79389 0 612700 -394.79389 -394.79389 -0.00013780008 -0.0001374028 -0.00013909684 -0.0001369006 -394.79389 0 612800 -394.79389 -394.79389 4.4486618e-07 4.8338395e-07 4.1173606e-07 4.3947853e-07 -394.79389 0 612900 -394.79389 -394.79389 -1.1868487e-08 -1.1239961e-08 -2.1196917e-09 -2.2245809e-08 -394.79389 0 612907 -394.79389 -394.79389 6.3431894e-10 -7.8186304e-10 1.5570029e-09 1.1278169e-09 -394.79389 0 Loop time of 1.1801 on 1 procs for 913 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.793829048 -394.793890912 -394.793890912 Force two-norm initial, final = 0.131303 4.06115e-12 Force max component initial, final = 0.127558 1.87296e-12 Final line search alpha, max atom move = 1 1.87296e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0163 | 1.0163 | 1.0163 | 0.0 | 86.12 Neigh | 0.014723 | 0.014723 | 0.014723 | 0.0 | 1.25 Comm | 0.037638 | 0.037638 | 0.037638 | 0.0 | 3.19 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00096869 | 0.00096869 | 0.00096869 | 0.0 | 0.08 Other | | 0.1103 | | | 9.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612907 -394.80158 -394.80158 1.8896743 -33.126538 20.117381 18.67818 -394.80158 0 613000 -394.80168 -394.80168 -0.52191771 -0.16093086 -0.89927934 -0.50554292 -394.80168 0 613100 -394.80168 -394.80168 -0.55838543 -0.016590726 -0.99124919 -0.66731636 -394.80168 0 613200 -394.80168 -394.80168 -0.28530897 -0.29705904 -0.15336197 -0.40550591 -394.80168 0 613300 -394.80168 -394.80168 -0.10864709 -0.12275314 -0.089880681 -0.11330745 -394.80168 0 613400 -394.80168 -394.80168 -0.16318695 -0.18315838 0.19918985 -0.5055923 -394.80168 0 613500 -394.80168 -394.80168 -0.001549509 0.00042797562 -0.0083376827 0.0032611801 -394.80168 0 613600 -394.80168 -394.80168 -0.00054023309 -0.0014731839 0.00033645287 -0.00048396825 -394.80168 0 613700 -394.80168 -394.80168 -5.1372473e-05 2.8548357e-06 -9.4854815e-05 -6.2117439e-05 -394.80168 0 613762 -394.80168 -394.80168 -2.2597705e-06 -2.7430886e-06 -1.4741845e-06 -2.5620385e-06 -394.80168 0 Loop time of 1.30836 on 1 procs for 855 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.801579761 -394.801676729 -394.801676729 Force two-norm initial, final = 0.0611857 8.95206e-09 Force max component initial, final = 0.0398476 3.29981e-09 Final line search alpha, max atom move = 1 3.29981e-09 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 88.24 Neigh | 0.004775 | 0.004775 | 0.004775 | 0.0 | 0.36 Comm | 0.047149 | 0.047149 | 0.047149 | 0.0 | 3.60 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00090337 | 0.00090337 | 0.00090337 | 0.0 | 0.07 Other | | 0.1008 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 613762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613762 -394.81894 -394.81894 -29.678168 -61.324821 32.322179 -60.031861 -394.81894 0 613800 -394.81925 -394.81925 -1.067483 -1.2961277 0.040619152 -1.9469403 -394.81925 0 613900 -394.81925 -394.81925 0.58169902 1.4310303 0.13926678 0.17479998 -394.81925 0 614000 -394.81926 -394.81926 0.56214711 0.5411786 0.27273882 0.87252392 -394.81926 0 614100 -394.81926 -394.81926 0.24341829 0.51898129 0.27284861 -0.061575027 -394.81926 0 614200 -394.81926 -394.81926 -0.057769492 -0.14801269 0.012822376 -0.038118167 -394.81926 0 614300 -394.81926 -394.81926 -0.0090213044 -0.0028042859 -0.008496689 -0.015762938 -394.81926 0 614400 -394.81926 -394.81926 -0.012525937 0.0026867191 -0.027468609 -0.01279592 -394.81926 0 614500 -394.81926 -394.81926 0.014964726 0.021342026 0.011196979 0.012355172 -394.81926 0 614509 -394.81926 -394.81926 -0.010933968 -0.0082671873 -0.011922648 -0.012612069 -394.81926 0 Loop time of 1.00998 on 1 procs for 747 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.818937891 -394.819255739 -394.819255739 Force two-norm initial, final = 0.122831 2.32194e-05 Force max component initial, final = 0.0737655 1.51701e-05 Final line search alpha, max atom move = 1 1.51701e-05 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88228 | 0.88228 | 0.88228 | 0.0 | 87.36 Neigh | 0.013157 | 0.013157 | 0.013157 | 0.0 | 1.30 Comm | 0.02116 | 0.02116 | 0.02116 | 0.0 | 2.10 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.02 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.08 Other | | 0.09241 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 614509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614509 -394.84453 -394.84453 -42.058306 -56.065874 52.01135 -122.12039 -394.84453 0 614600 -394.84511 -394.84511 1.8824808 4.6562044 0.3601477 0.63109041 -394.84511 0 614700 -394.84512 -394.84512 0.27162827 0.37903173 0.068990591 0.36686249 -394.84512 0 614800 -394.84512 -394.84512 0.47804566 -0.44928492 0.31328893 1.570133 -394.84512 0 614900 -394.84512 -394.84512 -0.019989899 -0.24256134 0.062887099 0.11970455 -394.84512 0 615000 -394.84512 -394.84512 -0.033559261 -0.026244211 -0.019870595 -0.054562977 -394.84512 0 615100 -394.84512 -394.84512 -0.0024954723 -0.0027278885 -0.00073530416 -0.0040232244 -394.84512 0 615200 -394.84512 -394.84512 -0.00080427776 -0.0011998599 -0.00058444548 -0.00062852792 -394.84512 0 615300 -394.84512 -394.84512 -0.00026005167 -0.00023924386 -0.00036741417 -0.00017349698 -394.84512 0 615400 -394.84512 -394.84512 5.5811705e-08 1.3952119e-07 4.6760742e-08 -1.8846814e-08 -394.84512 0 615500 -394.84512 -394.84512 3.7463921e-09 -1.0942852e-08 1.5955017e-08 6.2270109e-09 -394.84512 0 615574 -394.84512 -394.84512 1.3241319e-08 1.3562101e-08 5.3617626e-09 2.0800093e-08 -394.84512 0 Loop time of 2.02566 on 1 procs for 1065 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.844528977 -394.845117062 -394.845117062 Force two-norm initial, final = 0.186705 3.14855e-11 Force max component initial, final = 0.146881 2.50179e-11 Final line search alpha, max atom move = 1 2.50179e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8143 | 1.8143 | 1.8143 | 0.0 | 89.56 Neigh | 0.036498 | 0.036498 | 0.036498 | 0.0 | 1.80 Comm | 0.051023 | 0.051023 | 0.051023 | 0.0 | 2.52 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0011542 | 0.0011542 | 0.0011542 | 0.0 | 0.06 Other | | 0.1225 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 615574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615574 -394.87651 -394.87651 -44.550606 -32.881559 72.591436 -173.3617 -394.87651 0 615600 -394.87729 -394.87729 22.698065 21.674432 36.416032 10.003731 -394.87729 0 615700 -394.87737 -394.87737 -4.5008473 -2.2095394 -4.0728293 -7.2201731 -394.87737 0 615800 -394.87737 -394.87737 -0.66580638 -0.87521813 -0.68624745 -0.43595356 -394.87737 0 615900 -394.87737 -394.87737 -0.46307962 -0.15960072 -0.10462725 -1.1250109 -394.87737 0 616000 -394.87737 -394.87737 0.054903862 0.068022536 0.050164877 0.046524171 -394.87737 0 616100 -394.87737 -394.87737 -0.059091817 -0.074664242 -0.14161939 0.039008176 -394.87737 0 616200 -394.87737 -394.87737 0.0073100948 0.020180039 -0.0088746253 0.010624871 -394.87737 0 616300 -394.87737 -394.87737 8.9251091e-05 -7.8094992e-05 0.00029639618 4.9452085e-05 -394.87737 0 616400 -394.87737 -394.87737 1.0796544e-07 7.0903246e-07 -4.7714156e-07 9.2005412e-08 -394.87737 0 616500 -394.87737 -394.87737 3.7867624e-08 2.6362599e-08 3.0164209e-08 5.7076065e-08 -394.87737 0 616556 -394.87737 -394.87737 -6.6403771e-09 -3.7556444e-09 -1.3659783e-08 -2.5057041e-09 -394.87737 0 Loop time of 1.27925 on 1 procs for 982 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.876512223 -394.877371891 -394.877371891 Force two-norm initial, final = 0.243143 2.10556e-11 Force max component initial, final = 0.208487 1.6423e-11 Final line search alpha, max atom move = 1 1.6423e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 87.24 Neigh | 0.042847 | 0.042847 | 0.042847 | 0.0 | 3.35 Comm | 0.029865 | 0.029865 | 0.029865 | 0.0 | 2.33 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.02 Modify | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.08 Other | | 0.08926 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 616556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616556 -394.91324 -394.91324 -51.800828 -15.081865 88.073086 -228.3937 -394.91324 0 616600 -394.91442 -394.91442 -11.936349 -8.5472549 -2.5231543 -24.738637 -394.91442 0 616700 -394.91448 -394.91448 -0.92125649 -0.30454035 -0.25941802 -2.1998111 -394.91448 0 616800 -394.91449 -394.91449 -1.4605418 -1.3651457 -0.63717666 -2.379303 -394.91449 0 616900 -394.91449 -394.91449 0.15338863 0.20723849 0.14400856 0.10891883 -394.91449 0 617000 -394.91449 -394.91449 -0.015166004 -0.0065480484 -0.03623256 -0.002717402 -394.91449 0 617100 -394.91449 -394.91449 0.0020258945 -0.001756911 0.0041436805 0.0036909139 -394.91449 0 617200 -394.91449 -394.91449 0.0011267779 -0.0021701596 0.00075386673 0.0047966266 -394.91449 0 617300 -394.91449 -394.91449 -6.2966822e-06 -9.2547576e-06 -1.118386e-05 1.5485706e-06 -394.91449 0 617400 -394.91449 -394.91449 -3.2601515e-09 7.5141749e-10 -1.7678911e-08 7.1470394e-09 -394.91449 0 617500 -394.91449 -394.91449 -2.0632543e-08 -1.830883e-08 -3.105265e-08 -1.2536149e-08 -394.91449 0 617600 -394.91449 -394.91449 -1.2747237e-08 -1.299141e-08 -1.1535694e-08 -1.3714609e-08 -394.91449 0 617700 -394.91449 -394.91449 -1.4825392e-08 -1.0186342e-08 -2.8273098e-08 -6.0167365e-09 -394.91449 0 617800 -394.91449 -394.91449 -1.54078e-09 -3.565932e-10 -3.9944062e-09 -2.7134055e-10 -394.91449 0 617900 -394.91449 -394.91449 1.0820945e-09 8.2639205e-10 -3.126551e-09 5.5464425e-09 -394.91449 0 618000 -394.91449 -394.91449 -4.4246516e-09 -5.4946866e-09 -5.0671283e-09 -2.71214e-09 -394.91449 0 618036 -394.91449 -394.91449 9.4035878e-10 7.0689614e-10 1.25485e-09 8.5933017e-10 -394.91449 0 Loop time of 2.48194 on 1 procs for 1480 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.913237138 -394.914486591 -394.914486591 Force two-norm initial, final = 0.308986 2.20691e-12 Force max component initial, final = 0.274633 1.50841e-12 Final line search alpha, max atom move = 1 1.50841e-12 Iterations, force evaluations = 1480 2960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1314 | 2.1314 | 2.1314 | 0.0 | 85.88 Neigh | 0.079145 | 0.079145 | 0.079145 | 0.0 | 3.19 Comm | 0.039924 | 0.039924 | 0.039924 | 0.0 | 1.61 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0014944 | 0.0014944 | 0.0014944 | 0.0 | 0.06 Other | | 0.2296 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 618036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618036 -394.95428 -394.95428 -81.95678 -23.084906 91.502835 -314.28827 -394.95428 0 618100 -394.95636 -394.95636 10.997126 26.137554 -42.037821 48.891646 -394.95636 0 618200 -394.95646 -394.95646 -3.8427643 -3.4763665 -1.9241386 -6.127788 -394.95646 0 618300 -394.95647 -394.95647 -0.47376848 -0.085911961 -0.048616413 -1.2867771 -394.95647 0 618400 -394.95647 -394.95647 0.059814809 0.1398341 -0.1114963 0.15110663 -394.95647 0 618500 -394.95647 -394.95647 0.017650329 -0.019612428 0.01102527 0.061538146 -394.95647 0 618600 -394.95647 -394.95647 0.023238011 -0.017190324 0.017199656 0.0697047 -394.95647 0 618700 -394.95647 -394.95647 0.033473398 0.087162214 0.010992903 0.0022650774 -394.95647 0 618800 -394.95647 -394.95647 0.0049993838 -0.0055542846 0.0104728 0.010079635 -394.95647 0 618900 -394.95647 -394.95647 0.00055431663 0.00096847635 -2.1531456e-05 0.00071600499 -394.95647 0 619000 -394.95647 -394.95647 0.0016170999 0.0024737249 0.0017226281 0.00065494665 -394.95647 0 619100 -394.95647 -394.95647 0.00050126535 0.0010877934 -0.0031499082 0.0035659109 -394.95647 0 619200 -394.95647 -394.95647 8.3481159e-07 1.1955885e-06 8.8889879e-07 4.1994748e-07 -394.95647 0 619300 -394.95647 -394.95647 8.3810454e-09 7.7777008e-09 1.211215e-08 5.2532849e-09 -394.95647 0 619355 -394.95647 -394.95647 5.7984032e-09 3.3183496e-09 9.6445856e-09 4.4322744e-09 -394.95647 0 Loop time of 1.78411 on 1 procs for 1319 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.954276396 -394.956470324 -394.956470324 Force two-norm initial, final = 0.410838 1.50575e-11 Force max component initial, final = 0.377856 1.15902e-11 Final line search alpha, max atom move = 1 1.15902e-11 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5171 | 1.5171 | 1.5171 | 0.0 | 85.03 Neigh | 0.045679 | 0.045679 | 0.045679 | 0.0 | 2.56 Comm | 0.068678 | 0.068678 | 0.068678 | 0.0 | 3.85 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.02 Modify | 0.001261 | 0.001261 | 0.001261 | 0.0 | 0.07 Other | | 0.1511 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 114 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 : 619355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619355 -395.00108 -395.00108 -94.417197 4.8764878 71.689972 -359.81805 -395.00108 0 619400 -395.00335 -395.00335 -42.470411 -70.947178 -16.722453 -39.741602 -395.00335 0 619500 -395.00353 -395.00353 1.4315893 1.125968 1.502177 1.6666229 -395.00353 0 619600 -395.00353 -395.00353 0.27027948 -0.14109207 0.95298135 -0.0010508319 -395.00353 0 619700 -395.00353 -395.00353 -0.059996598 0.021984557 -0.069175313 -0.13279904 -395.00353 0 619800 -395.00353 -395.00353 -0.013915355 0.073613499 -0.076015712 -0.039343853 -395.00353 0 619900 -395.00353 -395.00353 0.00055400182 0.00055346741 0.00052140017 0.00058713788 -395.00353 0 620000 -395.00353 -395.00353 -4.8662271e-06 -1.2453059e-05 2.8221275e-06 -4.9677501e-06 -395.00353 0 620100 -395.00353 -395.00353 2.3880652e-06 3.0839885e-06 1.5828981e-06 2.497309e-06 -395.00353 0 620137 -395.00353 -395.00353 2.9534692e-08 3.2922601e-08 1.5496106e-08 4.0185369e-08 -395.00353 0 Loop time of 1.23394 on 1 procs for 782 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.001078521 -395.00353167 -395.00353167 Force two-norm initial, final = 0.458149 6.72113e-11 Force max component initial, final = 0.432486 4.83124e-11 Final line search alpha, max atom move = 1 4.83124e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.021 | 1.021 | 1.021 | 0.0 | 82.74 Neigh | 0.04812 | 0.04812 | 0.04812 | 0.0 | 3.90 Comm | 0.038535 | 0.038535 | 0.038535 | 0.0 | 3.12 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.06 Other | | 0.1253 | | | 10.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620137 -395.04759 -395.04759 -29.917856 125.93026 42.891419 -258.57524 -395.04759 0 620200 -395.04867 -395.04867 1.8235432 1.5905605 3.3214361 0.55863281 -395.04867 0 620300 -395.04872 -395.04872 -0.076094906 1.7733875 -0.95647759 -1.0451946 -395.04872 0 620400 -395.04872 -395.04872 -2.0356571 -0.7381749 -2.6124971 -2.7562994 -395.04872 0 620500 -395.04872 -395.04872 0.099540817 0.16029671 0.031563098 0.10676264 -395.04872 0 620600 -395.04872 -395.04872 0.14604849 0.16862363 0.06694659 0.20257527 -395.04872 0 620700 -395.04872 -395.04872 0.052856788 0.081139424 0.085589039 -0.0081580993 -395.04872 0 620800 -395.04872 -395.04872 -0.010474803 -0.021326471 -0.0095555479 -0.00054239128 -395.04872 0 620900 -395.04872 -395.04872 -0.00034355956 0.001065212 0.0016292182 -0.0037251089 -395.04872 0 621000 -395.04872 -395.04872 2.5043953e-05 4.8209728e-05 -1.8680507e-06 2.879018e-05 -395.04872 0 621100 -395.04872 -395.04872 7.9243746e-07 1.8700018e-07 1.8857271e-07 2.0017395e-06 -395.04872 0 621200 -395.04872 -395.04872 -5.40572e-10 -7.3745652e-09 -1.1700014e-09 6.9228506e-09 -395.04872 0 621297 -395.04872 -395.04872 -2.3643392e-09 -3.9472256e-09 -3.6409372e-09 4.9514504e-10 -395.04872 0 Loop time of 1.98981 on 1 procs for 1160 steps with 116 atoms 57.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.047589757 -395.048720885 -395.048720885 Force two-norm initial, final = 0.359927 6.76722e-12 Force max component initial, final = 0.31072 4.7416e-12 Final line search alpha, max atom move = 1 4.7416e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6539 | 1.6539 | 1.6539 | 0.0 | 83.12 Neigh | 0.090802 | 0.090802 | 0.090802 | 0.0 | 4.56 Comm | 0.044028 | 0.044028 | 0.044028 | 0.0 | 2.21 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.016358 | 0.016358 | 0.016358 | 0.0 | 0.82 Other | | 0.1845 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 80 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 : 621297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621297 -395.08416 -395.08416 17.21149 213.48793 14.020279 -175.87374 -395.08416 0 621300 -395.08426 -395.08426 2.9147163 41.321301 57.140355 -89.717508 -395.08426 0 621400 -395.0847 -395.0847 0.87980256 2.1807755 -0.53457811 0.99321028 -395.0847 0 621500 -395.0847 -395.0847 0.088586515 0.20201993 -0.046858296 0.11059791 -395.0847 0 621600 -395.0847 -395.0847 0.15311523 0.20921687 0.27529622 -0.025167397 -395.0847 0 621700 -395.0847 -395.0847 -0.020561327 0.0040918007 -0.082807841 0.01703206 -395.0847 0 621800 -395.0847 -395.0847 0.07731503 0.067024582 0.13339345 0.031527054 -395.0847 0 621900 -395.0847 -395.0847 0.0031189327 0.006365019 0.0027277854 0.00026399375 -395.0847 0 622000 -395.0847 -395.0847 0.00070585919 -0.00094647117 0.0088825374 -0.0058184887 -395.0847 0 622100 -395.0847 -395.0847 6.6777079e-05 0.0006635514 -0.00026154052 -0.00020167965 -395.0847 0 622178 -395.0847 -395.0847 1.2874098e-05 2.5847267e-05 -6.660844e-05 7.9383467e-05 -395.0847 0 Loop time of 1.55295 on 1 procs for 881 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.084161704 -395.084700014 -395.084700014 Force two-norm initial, final = 0.337316 1.29585e-07 Force max component initial, final = 0.256513 9.54071e-08 Final line search alpha, max atom move = 1 9.54071e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3328 | 1.3328 | 1.3328 | 0.0 | 85.82 Neigh | 0.061818 | 0.061818 | 0.061818 | 0.0 | 3.98 Comm | 0.038157 | 0.038157 | 0.038157 | 0.0 | 2.46 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.06 Other | | 0.119 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 622178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622178 -395.11024 -395.11024 5.7848305 162.22871 1.8217557 -146.69597 -395.11024 0 622200 -395.11057 -395.11057 -21.248486 -3.3356206 -79.311274 18.901437 -395.11057 0 622300 -395.11062 -395.11062 0.69262071 -0.49703601 1.4364749 1.1384233 -395.11062 0 622400 -395.11062 -395.11062 0.26431059 0.42731329 0.99071562 -0.62509713 -395.11062 0 622500 -395.11062 -395.11062 -0.40274659 -0.3408975 -0.31098641 -0.55635587 -395.11062 0 622600 -395.11062 -395.11062 0.033758357 0.084068404 0.043874096 -0.02666743 -395.11062 0 622700 -395.11062 -395.11062 -0.010478648 -0.0063224713 -0.0097791016 -0.015334372 -395.11062 0 622800 -395.11062 -395.11062 -0.0061382244 0.0011043793 -0.0087751723 -0.01074388 -395.11062 0 622900 -395.11062 -395.11062 -0.0049410695 -0.0083088753 0.00047563284 -0.0069899659 -395.11062 0 623000 -395.11062 -395.11062 -0.002907715 -0.011604452 0.0014586666 0.0014226406 -395.11062 0 623100 -395.11062 -395.11062 -0.00048577161 -0.0011160829 -0.00018160381 -0.00015962811 -395.11062 0 623200 -395.11062 -395.11062 -0.00015118342 -0.00023438523 -0.00010052236 -0.00011864267 -395.11062 0 623300 -395.11062 -395.11062 -3.4904886e-07 -4.3897535e-06 3.6210704e-06 -2.7846355e-07 -395.11062 0 623400 -395.11062 -395.11062 1.1296279e-08 -1.5976607e-09 1.3181912e-08 2.2304585e-08 -395.11062 0 623474 -395.11062 -395.11062 1.0223226e-09 1.5094366e-09 -2.0956688e-09 3.6532001e-09 -395.11062 0 Loop time of 1.86139 on 1 procs for 1296 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110242376 -395.11062156 -395.11062156 Force two-norm initial, final = 0.266327 6.47942e-12 Force max component initial, final = 0.194918 4.39027e-12 Final line search alpha, max atom move = 1 4.39027e-12 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6029 | 1.6029 | 1.6029 | 0.0 | 86.11 Neigh | 0.052051 | 0.052051 | 0.052051 | 0.0 | 2.80 Comm | 0.055594 | 0.055594 | 0.055594 | 0.0 | 2.99 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.02 Modify | 0.0014529 | 0.0014529 | 0.0014529 | 0.0 | 0.08 Other | | 0.1491 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 623474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623474 -395.13025 -395.13025 -13.922201 69.617344 6.4417483 -117.82569 -395.13025 0 623500 -395.13042 -395.13042 20.072859 34.911739 11.631763 13.675076 -395.13042 0 623600 -395.13046 -395.13046 -0.18773234 0.60040968 -0.60300905 -0.56059764 -395.13046 0 623700 -395.13046 -395.13046 -0.17340221 -0.224431 -0.2329489 -0.062826731 -395.13046 0 623800 -395.13046 -395.13046 0.040542196 0.019345646 0.031763683 0.070517258 -395.13046 0 623900 -395.13046 -395.13046 -0.02565624 -0.040280628 -0.020835759 -0.015852331 -395.13046 0 624000 -395.13046 -395.13046 0.010725015 0.0049326068 0.02717091 7.1528935e-05 -395.13046 0 624100 -395.13046 -395.13046 0.026900584 0.029133394 0.035003736 0.016564623 -395.13046 0 624200 -395.13046 -395.13046 0.0007739964 -0.017279508 -0.0031871665 0.022788664 -395.13046 0 624300 -395.13046 -395.13046 -0.00097461172 0.003598646 -0.00080242473 -0.0057200565 -395.13046 0 624400 -395.13046 -395.13046 0.00011933362 0.0012898694 -0.00053149766 -0.0004003709 -395.13046 0 624500 -395.13046 -395.13046 -8.8784701e-08 9.9755108e-06 -6.9968064e-06 -3.2450585e-06 -395.13046 0 624600 -395.13046 -395.13046 9.1801783e-10 5.9167976e-09 3.0806494e-09 -6.2433935e-09 -395.13046 0 624700 -395.13046 -395.13046 5.3449762e-10 4.2623201e-10 -6.4526946e-11 1.2417878e-09 -395.13046 0 Loop time of 1.47883 on 1 procs for 1226 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.130245799 -395.130461901 -395.130461901 Force two-norm initial, final = 0.167568 3.1002e-12 Force max component initial, final = 0.141562 1.49212e-12 Final line search alpha, max atom move = 1 1.49212e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2559 | 1.2559 | 1.2559 | 0.0 | 84.93 Neigh | 0.040211 | 0.040211 | 0.040211 | 0.0 | 2.72 Comm | 0.054805 | 0.054805 | 0.054805 | 0.0 | 3.71 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.02 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.09 Other | | 0.1263 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 624700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624700 -395.14671 -395.14671 -29.459336 -29.279868 12.691798 -71.78994 -395.14671 0 624800 -395.14676 -395.14676 0.25448743 2.2664571 1.3090384 -2.8120332 -395.14676 0 624900 -395.14676 -395.14676 0.023226227 -0.026483649 -0.00245289 0.098615218 -395.14676 0 625000 -395.14676 -395.14676 -0.15236753 0.02433803 -0.15038954 -0.33105109 -395.14676 0 625100 -395.14676 -395.14676 0.017877355 0.030222696 -0.013292054 0.036701421 -395.14676 0 625200 -395.14676 -395.14676 0.031689502 0.029484865 0.04026188 0.025321761 -395.14676 0 625300 -395.14676 -395.14676 0.0085562403 0.010937145 0.0054797891 0.0092517869 -395.14676 0 625400 -395.14676 -395.14676 0.013635503 0.013318726 0.010628375 0.016959408 -395.14676 0 625500 -395.14676 -395.14676 0.017048451 0.017194877 -0.0053531717 0.039303648 -395.14676 0 625600 -395.14676 -395.14676 0.0070950989 -0.004883509 0.019464724 0.0067040816 -395.14676 0 625700 -395.14676 -395.14676 0.0073933549 0.013792728 0.001387863 0.0069994734 -395.14676 0 625800 -395.14676 -395.14676 -0.00057183934 -0.00032820398 -0.00083876957 -0.00054854446 -395.14676 0 625900 -395.14676 -395.14676 -5.2519909e-06 6.9513773e-06 -2.6665627e-07 -2.2440694e-05 -395.14676 0 625942 -395.14676 -395.14676 -2.273182e-06 -3.1087745e-06 -3.5637899e-06 -1.4698154e-07 -395.14676 0 Loop time of 1.70202 on 1 procs for 1242 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.146709369 -395.146762519 -395.146762519 Force two-norm initial, final = 0.0954304 9.00768e-09 Force max component initial, final = 0.0862467 4.28103e-09 Final line search alpha, max atom move = 1 4.28103e-09 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4787 | 1.4787 | 1.4787 | 0.0 | 86.88 Neigh | 0.016717 | 0.016717 | 0.016717 | 0.0 | 0.98 Comm | 0.033716 | 0.033716 | 0.033716 | 0.0 | 1.98 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0012829 | 0.0012829 | 0.0012829 | 0.0 | 0.08 Other | | 0.1714 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 36 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 : 625942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625942 -395.15794 -395.15794 -38.382251 -121.39447 20.924208 -14.676491 -395.15794 0 626000 -395.15797 -395.15797 -0.97068146 -0.66903922 -0.88764235 -1.3553628 -395.15797 0 626100 -395.15797 -395.15797 0.023848182 -0.052519986 -0.057479038 0.18154357 -395.15797 0 626200 -395.15797 -395.15797 -0.098447296 0.017951825 -0.025351674 -0.28794204 -395.15797 0 626300 -395.15797 -395.15797 0.0059986406 0.0079521835 0.0087050495 0.0013386887 -395.15797 0 626326 -395.15797 -395.15797 -0.03113654 -0.038179828 -0.028742614 -0.026487179 -395.15797 0 Loop time of 0.579544 on 1 procs for 384 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.157943148 -395.157974903 -395.157974903 Force two-norm initial, final = 0.149778 6.78211e-05 Force max component initial, final = 0.145832 4.5871e-05 Final line search alpha, max atom move = 1 4.5871e-05 Iterations, force evaluations = 384 768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50513 | 0.50513 | 0.50513 | 0.0 | 87.16 Neigh | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.35 Comm | 0.010519 | 0.010519 | 0.010519 | 0.0 | 1.82 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00039005 | 0.00039005 | 0.00039005 | 0.0 | 0.07 Other | | 0.06143 | | | 10.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 626326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626326 -395.15897 -395.15897 -39.247999 -187.26046 29.637546 39.878919 -395.15897 0 626400 -395.15913 -395.15913 -0.80605708 0.94928103 -0.26357449 -3.1038778 -395.15913 0 626500 -395.15913 -395.15913 0.3648185 0.82145928 0.18345432 0.089541898 -395.15913 0 626600 -395.15913 -395.15913 0.0090226327 0.0164359 0.0081524572 0.0024795408 -395.15913 0 626700 -395.15913 -395.15913 0.00090519047 0.00086340955 0.00089103562 0.00096112626 -395.15913 0 626800 -395.15913 -395.15913 1.6672754e-07 -1.8491405e-07 1.4398111e-06 -7.5471446e-07 -395.15913 0 626900 -395.15913 -395.15913 2.0252921e-09 -3.5577413e-08 5.7554605e-08 -1.5901316e-08 -395.15913 0 626993 -395.15913 -395.15913 2.1107828e-09 4.4670842e-09 3.2560573e-09 -1.390793e-09 -395.15913 0 Loop time of 0.731326 on 1 procs for 667 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158969809 -395.15912675 -395.15912675 Force two-norm initial, final = 0.235544 8.43444e-12 Force max component initial, final = 0.224948 5.36743e-12 Final line search alpha, max atom move = 1 5.36743e-12 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65836 | 0.65836 | 0.65836 | 0.0 | 90.02 Neigh | 0.0059383 | 0.0059383 | 0.0059383 | 0.0 | 0.81 Comm | 0.016286 | 0.016286 | 0.016286 | 0.0 | 2.23 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.09 Other | | 0.04998 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 626993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626993 -395.14483 -395.14483 -18.068514 -174.05023 18.869639 100.97504 -395.14483 0 627000 -395.14512 -395.14512 -58.392035 -90.061289 -25.52241 -59.592407 -395.14512 0 627100 -395.14518 -395.14518 0.64421004 0.69833533 1.587958 -0.35366322 -395.14518 0 627200 -395.14518 -395.14518 0.098310986 0.23556387 0.16761425 -0.10824516 -395.14518 0 627300 -395.14518 -395.14518 0.018439708 0.1932295 -0.090086732 -0.047823642 -395.14518 0 627400 -395.14518 -395.14518 0.073813816 0.095156819 0.038207129 0.0880775 -395.14518 0 627458 -395.14518 -395.14518 -0.011977517 -0.023941579 0.0068896882 -0.01888066 -395.14518 0 Loop time of 0.495553 on 1 procs for 465 steps with 116 atoms 93.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.144827683 -395.145176563 -395.145176563 Force two-norm initial, final = 0.249565 3.85194e-05 Force max component initial, final = 0.20907 2.87661e-05 Final line search alpha, max atom move = 1 2.87661e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42645 | 0.42645 | 0.42645 | 0.0 | 86.06 Neigh | 0.017666 | 0.017666 | 0.017666 | 0.0 | 3.56 Comm | 0.01291 | 0.01291 | 0.01291 | 0.0 | 2.61 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.02 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.10 Other | | 0.03796 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 627458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627458 -395.11554 -395.11554 29.02736 -83.899973 -14.96634 185.94839 -395.11554 0 627500 -395.11624 -395.11624 -1.697983 -0.25585317 1.072726 -5.9108217 -395.11624 0 627600 -395.11626 -395.11626 -1.0868307 -1.1719047 0.099561541 -2.1881489 -395.11626 0 627700 -395.11626 -395.11626 -0.49483285 -1.6466956 -0.1519092 0.31410624 -395.11626 0 627800 -395.11626 -395.11626 -0.45742251 -0.99150685 0.24478324 -0.62554393 -395.11626 0 627900 -395.11626 -395.11626 -0.3374861 -0.45351561 -0.62114492 0.062202235 -395.11626 0 628000 -395.11626 -395.11626 -0.11637901 -0.039809805 -0.26785131 -0.04147591 -395.11626 0 628100 -395.11626 -395.11626 -0.071634582 -0.13594477 0.027176056 -0.10613504 -395.11626 0 628200 -395.11626 -395.11626 0.053824048 0.083923643 -0.0044852771 0.082033779 -395.11626 0 628300 -395.11626 -395.11626 -0.0046956952 -0.0052897007 -0.0052302027 -0.0035671822 -395.11626 0 628400 -395.11626 -395.11626 -0.00043988328 -0.00046643077 -0.00040594453 -0.00044727455 -395.11626 0 628500 -395.11626 -395.11626 5.3827142e-07 -3.5507439e-07 1.4249438e-06 5.4494482e-07 -395.11626 0 628599 -395.11626 -395.11626 -4.2929935e-08 4.6267839e-08 -6.6986878e-08 -1.0807077e-07 -395.11626 0 Loop time of 1.56044 on 1 procs for 1141 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115537596 -395.116259567 -395.116259567 Force two-norm initial, final = 0.259541 1.62815e-10 Force max component initial, final = 0.223359 1.29794e-10 Final line search alpha, max atom move = 1 1.29794e-10 Iterations, force evaluations = 1141 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3379 | 1.3379 | 1.3379 | 0.0 | 85.74 Neigh | 0.070906 | 0.070906 | 0.070906 | 0.0 | 4.54 Comm | 0.030583 | 0.030583 | 0.030583 | 0.0 | 1.96 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0011027 | 0.0011027 | 0.0011027 | 0.0 | 0.07 Other | | 0.1197 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 628599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628599 -395.07579 -395.07579 74.698722 -13.084649 -53.429137 290.60995 -395.07579 0 628600 -395.07586 -395.07586 -127.51622 -146.40826 -157.18009 -78.960298 -395.07586 0 628700 -395.07728 -395.07728 3.6337832 4.5954989 6.8286561 -0.52280546 -395.07728 0 628800 -395.07729 -395.07729 0.68899951 0.37646045 -0.85744825 2.5479863 -395.07729 0 628900 -395.07729 -395.07729 -0.0072223879 0.018805837 -0.057600659 0.017127658 -395.07729 0 629000 -395.07729 -395.07729 -0.0028408382 -0.0038635141 -0.001833021 -0.0028259795 -395.07729 0 629100 -395.07729 -395.07729 -9.9037825e-05 -7.4145917e-05 -0.00012608339 -9.6884171e-05 -395.07729 0 629200 -395.07729 -395.07729 -1.6307677e-06 5.7409728e-06 -6.1883461e-06 -4.4449298e-06 -395.07729 0 629300 -395.07729 -395.07729 -3.6712164e-07 -9.4912166e-07 1.508227e-06 -1.6604702e-06 -395.07729 0 629400 -395.07729 -395.07729 -1.6088396e-09 1.7215492e-10 -3.3209885e-09 -1.6776851e-09 -395.07729 0 629466 -395.07729 -395.07729 8.8114798e-10 9.8816167e-10 1.9241961e-09 -2.6891386e-10 -395.07729 0 Loop time of 1.0717 on 1 procs for 867 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075793685 -395.077293119 -395.077293119 Force two-norm initial, final = 0.373223 7.06578e-12 Force max component initial, final = 0.349095 2.31197e-12 Final line search alpha, max atom move = 1 2.31197e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93413 | 0.93413 | 0.93413 | 0.0 | 87.16 Neigh | 0.032216 | 0.032216 | 0.032216 | 0.0 | 3.01 Comm | 0.026052 | 0.026052 | 0.026052 | 0.0 | 2.43 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.09 Other | | 0.0782 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 629466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629466 -395.03336 -395.03336 100.91112 33.758831 -83.721406 352.69592 -395.03336 0 629500 -395.03521 -395.03521 27.296665 -18.209298 59.839793 40.2595 -395.03521 0 629600 -395.03533 -395.03533 -0.64380252 -1.5367395 0.93519295 -1.329861 -395.03533 0 629700 -395.03533 -395.03533 -0.22772179 -0.064793 0.02379704 -0.6421694 -395.03533 0 629800 -395.03533 -395.03533 0.57214004 0.39679894 0.68893066 0.63069052 -395.03533 0 629900 -395.03533 -395.03533 -0.15507656 -0.17159761 -0.15709664 -0.13653543 -395.03533 0 630000 -395.03533 -395.03533 0.0087370422 0.026377788 0.026950178 -0.027116839 -395.03533 0 630094 -395.03533 -395.03533 0.0064918499 0.01146685 -0.0010046176 0.0090133179 -395.03533 0 Loop time of 1.26714 on 1 procs for 628 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033357452 -395.03532676 -395.03532676 Force two-norm initial, final = 0.455978 3.19308e-05 Force max component initial, final = 0.423729 1.37783e-05 Final line search alpha, max atom move = 1 1.37783e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0691 | 1.0691 | 1.0691 | 0.0 | 84.37 Neigh | 0.041066 | 0.041066 | 0.041066 | 0.0 | 3.24 Comm | 0.048898 | 0.048898 | 0.048898 | 0.0 | 3.86 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.05 Other | | 0.1073 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 630094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630094 -394.99102 -394.99102 68.686331 21.580057 -97.458482 281.93742 -394.99102 0 630100 -394.99181 -394.99181 74.801531 -2.3649449 -87.037629 313.80717 -394.99181 0 630200 -394.99217 -394.99217 2.4460378 6.0341255 -7.17185 8.4758378 -394.99217 0 630300 -394.99217 -394.99217 -0.17065151 -0.19307665 0.43409352 -0.75297141 -394.99217 0 630400 -394.99218 -394.99218 0.069491055 0.23419229 -0.094546456 0.068827336 -394.99218 0 630500 -394.99218 -394.99218 0.16637203 0.17816662 0.13162035 0.18932914 -394.99218 0 630600 -394.99218 -394.99218 -0.0032722419 -0.0033969616 -0.0057943204 -0.00062544385 -394.99218 0 630700 -394.99218 -394.99218 3.3457576e-05 0.00034215277 8.0705093e-05 -0.00032248513 -394.99218 0 630800 -394.99218 -394.99218 9.1244103e-06 1.5969217e-05 1.4855125e-06 9.9185014e-06 -394.99218 0 630880 -394.99218 -394.99218 6.8363367e-10 7.1031976e-09 -1.7408868e-08 1.2356572e-08 -394.99218 0 Loop time of 0.953853 on 1 procs for 786 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -394.9910177 -394.992175317 -394.992175317 Force two-norm initial, final = 0.372631 5.67495e-10 Force max component initial, final = 0.338772 9.51061e-11 Final line search alpha, max atom move = 0.5 4.75531e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81731 | 0.81731 | 0.81731 | 0.0 | 85.69 Neigh | 0.030354 | 0.030354 | 0.030354 | 0.0 | 3.18 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 2.19 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.08 Other | | 0.0844 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 630880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630880 -394.94774 -394.94774 66.293561 28.290859 -74.861275 245.4511 -394.94774 0 630900 -394.94847 -394.94847 3.4782067 4.1140213 -8.9709236 15.291522 -394.94847 0 631000 -394.94856 -394.94856 8.0014574 7.8626544 6.0430338 10.098684 -394.94856 0 631100 -394.94856 -394.94856 0.57442953 0.31055598 0.27382246 1.1389101 -394.94856 0 631200 -394.94856 -394.94856 0.16162325 0.21689713 0.18980386 0.078168764 -394.94856 0 631300 -394.94856 -394.94856 -0.0015062589 -0.0090035722 0.010484845 -0.0060000492 -394.94856 0 631400 -394.94856 -394.94856 -3.0291847e-05 -3.6611361e-05 -5.4960961e-05 6.9677957e-07 -394.94856 0 631500 -394.94856 -394.94856 -2.9499989e-05 -3.3213288e-05 -1.2230205e-05 -4.3056473e-05 -394.94856 0 631600 -394.94856 -394.94856 5.5416597e-09 -4.7326047e-08 -3.8139208e-08 1.0209023e-07 -394.94856 0 631700 -394.94856 -394.94856 4.9782787e-09 -2.3521535e-08 -7.8849409e-09 4.6341312e-08 -394.94856 0 631800 -394.94856 -394.94856 2.9425636e-09 2.7981196e-09 -1.2106381e-09 7.2402093e-09 -394.94856 0 631871 -394.94856 -394.94856 -8.3157903e-10 -3.7004424e-10 -9.4833697e-10 -1.1763559e-09 -394.94856 0 Loop time of 1.52822 on 1 procs for 991 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.94774074 -394.948555744 -394.948555744 Force two-norm initial, final = 0.320459 2.12533e-12 Force max component initial, final = 0.294963 1.41346e-12 Final line search alpha, max atom move = 1 1.41346e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2988 | 1.2988 | 1.2988 | 0.0 | 84.99 Neigh | 0.018041 | 0.018041 | 0.018041 | 0.0 | 1.18 Comm | 0.061519 | 0.061519 | 0.061519 | 0.0 | 4.03 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.001184 | 0.001184 | 0.001184 | 0.0 | 0.08 Other | | 0.1485 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 631871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631871 -394.90716 -394.90716 81.041431 49.463388 -40.225305 233.88621 -394.90716 0 631900 -394.90777 -394.90777 5.7593361 -13.706779 -1.3087577 32.293545 -394.90777 0 632000 -394.90784 -394.90784 -11.876385 -7.8002079 -15.042517 -12.786429 -394.90784 0 632100 -394.90784 -394.90784 -0.77596288 -0.64085325 -0.93748508 -0.74955032 -394.90784 0 632200 -394.90784 -394.90784 -0.10212743 -0.34088653 0.49831545 -0.46381121 -394.90784 0 632300 -394.90784 -394.90784 0.13760627 0.1850443 0.10963324 0.11814127 -394.90784 0 632400 -394.90784 -394.90784 0.034705586 0.052336937 0.030730266 0.021049555 -394.90784 0 632500 -394.90784 -394.90784 0.036415354 -0.01281082 0.041365586 0.080691297 -394.90784 0 632600 -394.90784 -394.90784 -0.00014302253 -0.00252043 0.000675658 0.0014157044 -394.90784 0 632628 -394.90784 -394.90784 -0.0025716612 -0.003541354 -0.002308808 -0.0018648215 -394.90784 0 Loop time of 1.01246 on 1 procs for 757 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.907162917 -394.907839423 -394.907839423 Force two-norm initial, final = 0.299538 9.03096e-06 Force max component initial, final = 0.281096 4.25653e-06 Final line search alpha, max atom move = 1 4.25653e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85358 | 0.85358 | 0.85358 | 0.0 | 84.31 Neigh | 0.050051 | 0.050051 | 0.050051 | 0.0 | 4.94 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 2.45 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.09 Other | | 0.08293 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 78 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 : 632628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632628 -394.87354 -394.87354 91.613838 64.174149 -14.347797 225.01516 -394.87354 0 632700 -394.87407 -394.87407 4.1790663 6.4788683 0.88972138 5.1686093 -394.87407 0 632800 -394.87408 -394.87408 -0.74774965 0.042895763 -1.9533452 -0.33279948 -394.87408 0 632900 -394.87408 -394.87408 0.07885875 -0.077651555 0.070665138 0.24356267 -394.87408 0 633000 -394.87408 -394.87408 0.00052214506 0.0031893878 0.00225228 -0.0038752326 -394.87408 0 633100 -394.87408 -394.87408 -0.00055601914 0.00044254022 -0.0016463322 -0.00046426546 -394.87408 0 633168 -394.87408 -394.87408 -3.7099501e-07 2.5304645e-06 -4.6929812e-06 1.0495317e-06 -394.87408 0 Loop time of 0.751502 on 1 procs for 540 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.873543342 -394.874079367 -394.874079367 Force two-norm initial, final = 0.287462 2.75612e-08 Force max component initial, final = 0.270471 5.64253e-09 Final line search alpha, max atom move = 1 5.64253e-09 Iterations, force evaluations = 540 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62986 | 0.62986 | 0.62986 | 0.0 | 83.81 Neigh | 0.032515 | 0.032515 | 0.032515 | 0.0 | 4.33 Comm | 0.033855 | 0.033855 | 0.033855 | 0.0 | 4.50 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00063109 | 0.00063109 | 0.00063109 | 0.0 | 0.08 Other | | 0.05454 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 633168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633168 -394.85026 -394.85026 88.912517 60.67895 1.7669561 204.29164 -394.85026 0 633200 -394.85056 -394.85056 15.544941 32.944325 4.9323019 8.758197 -394.85056 0 633300 -394.85061 -394.85061 -0.12246189 -0.077779528 -0.11275878 -0.17684735 -394.85061 0 633400 -394.85061 -394.85061 0.11987728 0.16177544 0.16412938 0.033727025 -394.85061 0 633500 -394.85061 -394.85061 0.26587609 0.50714079 0.25838592 0.032101552 -394.85061 0 633600 -394.85061 -394.85061 0.0020176734 0.093714835 0.10690434 -0.19456615 -394.85061 0 633700 -394.85061 -394.85061 -0.00062591096 -0.0010685087 0.00068868403 -0.0014979082 -394.85061 0 633800 -394.85061 -394.85061 -0.00034047322 -0.0002975218 -0.0010591251 0.00033522721 -394.85061 0 633900 -394.85061 -394.85061 1.6154806e-06 4.8896244e-06 2.7311443e-06 -2.7743268e-06 -394.85061 0 634000 -394.85061 -394.85061 1.0125885e-07 1.1127464e-07 8.1671891e-08 1.1083003e-07 -394.85061 0 634097 -394.85061 -394.85061 -3.2799859e-09 -2.582223e-09 -1.1567395e-09 -6.1009951e-09 -394.85061 0 Loop time of 1.40209 on 1 procs for 929 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.850263531 -394.850611504 -394.850611504 Force two-norm initial, final = 0.259264 8.25255e-12 Force max component initial, final = 0.245598 7.33426e-12 Final line search alpha, max atom move = 1 7.33426e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2105 | 1.2105 | 1.2105 | 0.0 | 86.33 Neigh | 0.019122 | 0.019122 | 0.019122 | 0.0 | 1.36 Comm | 0.027214 | 0.027214 | 0.027214 | 0.0 | 1.94 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.07 Other | | 0.144 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 42 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 : 634097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634097 -394.83926 -394.83926 72.305112 39.832868 15.337478 161.74499 -394.83926 0 634100 -394.83928 -394.83928 7.6600896 8.8454606 9.0603673 5.0744409 -394.83928 0 634200 -394.83942 -394.83942 -0.99820845 -1.4269659 -0.13929831 -1.4283611 -394.83942 0 634300 -394.83942 -394.83942 -1.2729532 -1.8951371 -0.67596167 -1.2477609 -394.83942 0 634400 -394.83942 -394.83942 -0.69572886 -1.0454998 -0.47792852 -0.56375826 -394.83942 0 634500 -394.83942 -394.83942 0.0094278804 -0.0040872272 0.010499578 0.021871291 -394.83942 0 634600 -394.83942 -394.83942 -0.011598705 -0.013085702 -0.0047028818 -0.017007531 -394.83942 0 634700 -394.83942 -394.83942 -0.008176196 -0.012523027 0.0020159205 -0.014021481 -394.83942 0 634800 -394.83942 -394.83942 -9.8030878e-05 -6.5706445e-06 0.00048962287 -0.00077714486 -394.83942 0 634900 -394.83942 -394.83942 -4.0786118e-05 -3.7947506e-05 -4.7390642e-05 -3.7020205e-05 -394.83942 0 635000 -394.83942 -394.83942 1.6446013e-08 3.1546472e-08 7.7823524e-09 1.0009214e-08 -394.83942 0 635100 -394.83942 -394.83942 -4.470649e-09 -2.4343921e-09 -9.988272e-09 -9.8928304e-10 -394.83942 0 635110 -394.83942 -394.83942 1.4843476e-09 1.0826143e-09 1.7203215e-09 1.650107e-09 -394.83942 0 Loop time of 1.41641 on 1 procs for 1013 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.839261431 -394.839417151 -394.839417151 Force two-norm initial, final = 0.202245 3.44022e-12 Force max component initial, final = 0.194477 2.06881e-12 Final line search alpha, max atom move = 1 2.06881e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1832 | 1.1832 | 1.1832 | 0.0 | 83.54 Neigh | 0.021443 | 0.021443 | 0.021443 | 0.0 | 1.51 Comm | 0.029614 | 0.029614 | 0.029614 | 0.0 | 2.09 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.07 Other | | 0.1809 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 635110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635110 -394.8408 -394.8408 41.310431 1.4760513 28.606143 93.8491 -394.8408 0 635200 -394.84086 -394.84086 -0.070788723 -1.2026746 0.024883973 0.9654245 -394.84086 0 635300 -394.84086 -394.84086 -0.32778544 -0.19962724 -0.16266542 -0.62106365 -394.84086 0 635400 -394.84086 -394.84086 0.030639711 0.028773706 0.063101297 4.4129905e-05 -394.84086 0 635500 -394.84086 -394.84086 0.008885452 0.014100544 0.0065632064 0.0059926061 -394.84086 0 635600 -394.84086 -394.84086 4.6367013e-05 8.7588529e-05 7.1374052e-05 -1.9861541e-05 -394.84086 0 635700 -394.84086 -394.84086 3.8940552e-07 6.2701473e-07 5.4101618e-07 1.8565093e-10 -394.84086 0 635800 -394.84086 -394.84086 -5.978199e-08 -6.2403098e-08 -6.4922511e-08 -5.202036e-08 -394.84086 0 635877 -394.84086 -394.84086 3.7334397e-09 1.2144989e-08 -3.9726174e-09 3.0279473e-09 -394.84086 0 Loop time of 1.07128 on 1 procs for 767 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.840804031 -394.840862221 -394.840862221 Force two-norm initial, final = 0.119584 1.58913e-11 Force max component initial, final = 0.112854 1.46058e-11 Final line search alpha, max atom move = 1 1.46058e-11 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9714 | 0.9714 | 0.9714 | 0.0 | 90.68 Neigh | 0.014193 | 0.014193 | 0.014193 | 0.0 | 1.32 Comm | 0.020798 | 0.020798 | 0.020798 | 0.0 | 1.94 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.07 Other | | 0.06396 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 635877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635877 -394.85378 -394.85378 6.4571126 -39.1197 42.812255 15.678783 -394.85378 0 635900 -394.85391 -394.85391 0.46994206 0.34814156 0.95319445 0.10849016 -394.85391 0 636000 -394.85391 -394.85391 0.38885159 0.345426 1.2060055 -0.38487673 -394.85391 0 636100 -394.85391 -394.85391 0.024113837 0.063917975 0.022293335 -0.0138698 -394.85391 0 636200 -394.85391 -394.85391 0.0088059896 0.011289258 0.0026725273 0.012456183 -394.85391 0 636300 -394.85391 -394.85391 0.0085569949 0.0091383372 0.008902724 0.0076299235 -394.85391 0 636377 -394.85391 -394.85391 -4.1327e-06 -0.00018810547 5.8182744e-05 0.00011752463 -394.85391 0 Loop time of 0.594251 on 1 procs for 500 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.853784763 -394.853911625 -394.853911625 Force two-norm initial, final = 0.0814233 2.77026e-07 Force max component initial, final = 0.0514845 2.26226e-07 Final line search alpha, max atom move = 1 2.26226e-07 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52858 | 0.52858 | 0.52858 | 0.0 | 88.95 Neigh | 0.0050371 | 0.0050371 | 0.0050371 | 0.0 | 0.85 Comm | 0.01401 | 0.01401 | 0.01401 | 0.0 | 2.36 Output | 9.346e-05 | 9.346e-05 | 9.346e-05 | 0.0 | 0.02 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.09 Other | | 0.04596 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 636377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636377 -394.87621 -394.87621 -15.420232 -57.083299 63.211308 -52.388704 -394.87621 0 636400 -394.87651 -394.87651 -10.219829 9.3729325 -16.383908 -23.64851 -394.87651 0 636500 -394.87652 -394.87652 0.12795969 0.42241967 -0.049703706 0.011163095 -394.87652 0 636600 -394.87652 -394.87652 -1.150341 -1.7143976 -1.1229467 -0.61367879 -394.87652 0 636700 -394.87652 -394.87652 0.021290058 0.0072819707 0.01755069 0.039037512 -394.87652 0 636800 -394.87652 -394.87652 -0.0027347777 -0.0020410996 -0.0040412193 -0.0021220142 -394.87652 0 636900 -394.87652 -394.87652 -7.2060066e-06 1.0767004e-06 5.6733123e-06 -2.8368033e-05 -394.87652 0 637000 -394.87652 -394.87652 6.5299883e-06 5.6927202e-06 2.4189307e-05 -1.0292062e-05 -394.87652 0 637100 -394.87652 -394.87652 2.9537142e-07 8.6393528e-07 4.952893e-07 -4.7311033e-07 -394.87652 0 637200 -394.87652 -394.87652 -5.5263093e-09 -2.1873619e-09 1.3033424e-09 -1.5694908e-08 -394.87652 0 637269 -394.87652 -394.87652 2.0440245e-09 7.8791602e-10 -4.851537e-10 5.8293111e-09 -394.87652 0 Loop time of 1.02487 on 1 procs for 892 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.876213971 -394.876521381 -394.876521381 Force two-norm initial, final = 0.131818 8.11329e-12 Force max component initial, final = 0.0760141 7.00998e-12 Final line search alpha, max atom move = 1 7.00998e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89567 | 0.89567 | 0.89567 | 0.0 | 87.39 Neigh | 0.0080707 | 0.0080707 | 0.0080707 | 0.0 | 0.79 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 2.42 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.09 Other | | 0.0952 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 637269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637269 -394.90536 -394.90536 -20.880079 -47.560738 91.777766 -106.85726 -394.90536 0 637300 -394.90584 -394.90584 2.4694939 2.9935976 3.3062531 1.1086312 -394.90584 0 637400 -394.90586 -394.90586 -0.047105361 0.81035546 -0.21625213 -0.73541942 -394.90586 0 637500 -394.90586 -394.90586 -0.029093794 -0.035679197 -0.087296897 0.035694714 -394.90586 0 637600 -394.90586 -394.90586 0.092731271 0.049144947 0.011326869 0.217722 -394.90586 0 637700 -394.90586 -394.90586 -0.068653568 -0.1278301 -0.21971127 0.14158067 -394.90586 0 637800 -394.90586 -394.90586 -0.00035003759 -0.00019588515 -0.00010252317 -0.00075170446 -394.90586 0 637900 -394.90586 -394.90586 -9.8270239e-05 -0.00014662569 0.00046398556 -0.00061217059 -394.90586 0 638000 -394.90586 -394.90586 1.8698924e-06 7.2227932e-06 1.4913518e-05 -1.6526634e-05 -394.90586 0 638055 -394.90586 -394.90586 -9.9343404e-11 2.0276058e-08 -1.7660803e-08 -2.9132848e-09 -394.90586 0 Loop time of 0.954672 on 1 procs for 786 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905356754 -394.905862618 -394.905862618 Force two-norm initial, final = 0.190328 3.90619e-11 Force max component initial, final = 0.128492 2.43817e-11 Final line search alpha, max atom move = 1 2.43817e-11 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83918 | 0.83918 | 0.83918 | 0.0 | 87.90 Neigh | 0.016244 | 0.016244 | 0.016244 | 0.0 | 1.70 Comm | 0.022252 | 0.022252 | 0.022252 | 0.0 | 2.33 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.09 Other | | 0.07595 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 638055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638055 -394.93837 -394.93837 -25.338563 -31.104943 117.73526 -162.64601 -394.93837 0 638100 -394.93911 -394.93911 3.0195403 -9.0345114 12.567631 5.5255013 -394.93911 0 638200 -394.93916 -394.93916 0.17174598 0.67309274 1.5373714 -1.6952263 -394.93916 0 638300 -394.93916 -394.93916 0.18705215 -0.061787447 0.36618523 0.25675868 -394.93916 0 638400 -394.93916 -394.93916 0.037258069 0.014958099 -0.076556009 0.17337212 -394.93916 0 638500 -394.93916 -394.93916 0.00095173275 -0.00025725204 0.0041106241 -0.00099817379 -394.93916 0 638600 -394.93916 -394.93916 0.00024697475 9.772853e-05 0.0013624807 -0.00071928494 -394.93916 0 638655 -394.93916 -394.93916 -6.5566966e-05 0.0004655836 -0.00034407209 -0.00031821241 -394.93916 0 Loop time of 0.686448 on 1 procs for 600 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 = -394.938370858 -394.939160695 -394.939160695 Force two-norm initial, final = 0.255989 8.47627e-07 Force max component initial, final = 0.19556 5.59779e-07 Final line search alpha, max atom move = 1 5.59779e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54518 | 0.54518 | 0.54518 | 0.0 | 79.42 Neigh | 0.067271 | 0.067271 | 0.067271 | 0.0 | 9.80 Comm | 0.018262 | 0.018262 | 0.018262 | 0.0 | 2.66 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.05498 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 638655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638655 -394.97396 -394.97396 -60.90126 -37.813261 111.7727 -256.66322 -394.97396 0 638700 -394.97546 -394.97546 7.7364782 24.169928 -14.515888 13.555395 -394.97546 0 638800 -394.97558 -394.97558 -1.0349529 -1.1116895 1.1099728 -3.1031421 -394.97558 0 638900 -394.97558 -394.97558 0.95323545 0.79193609 0.91735705 1.1504132 -394.97558 0 639000 -394.97559 -394.97559 0.21533675 0.49137963 -0.08816218 0.24279279 -394.97559 0 639100 -394.97559 -394.97559 0.27963482 0.78379216 -0.24174513 0.29685742 -394.97559 0 639200 -394.97559 -394.97559 0.093400952 0.20218881 -0.018456223 0.096470272 -394.97559 0 639300 -394.97559 -394.97559 0.010083887 0.020656318 0.0022810042 0.0073143405 -394.97559 0 639400 -394.97559 -394.97559 -0.01098698 -0.02231742 -0.0088176606 -0.0018258577 -394.97559 0 639500 -394.97559 -394.97559 -0.00016641437 -0.0001713877 -0.00022634268 -0.00010151274 -394.97559 0 639600 -394.97559 -394.97559 -6.0203578e-07 -2.4632916e-06 1.4255791e-07 5.1462629e-07 -394.97559 0 639695 -394.97559 -394.97559 4.440164e-09 2.6026436e-09 5.5590165e-09 5.1588319e-09 -394.97559 0 Loop time of 1.74485 on 1 procs for 1040 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.973959868 -394.975585537 -394.975585537 Force two-norm initial, final = 0.354204 1.50758e-11 Force max component initial, final = 0.308571 6.68043e-12 Final line search alpha, max atom move = 1 6.68043e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4919 | 1.4919 | 1.4919 | 0.0 | 85.50 Neigh | 0.034475 | 0.034475 | 0.034475 | 0.0 | 1.98 Comm | 0.04469 | 0.04469 | 0.04469 | 0.0 | 2.56 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.06 Other | | 0.1725 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 639695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639695 -395.01363 -395.01363 -97.462847 -34.029654 71.136925 -329.49581 -395.01363 0 639700 -395.01491 -395.01491 -234.25208 5.7382892 -479.38115 -229.11338 -395.01491 0 639800 -395.01578 -395.01578 13.333286 14.003002 30.201084 -4.2042291 -395.01578 0 639900 -395.01582 -395.01582 0.093182985 -1.4192701 1.5397885 0.15903049 -395.01582 0 640000 -395.01582 -395.01582 -0.11773812 -0.30625238 -0.44439627 0.39743428 -395.01582 0 640100 -395.01582 -395.01582 0.052980853 0.081813142 0.032948797 0.044180619 -395.01582 0 640200 -395.01582 -395.01582 -0.010483396 -0.026085568 -0.0078217754 0.0024571563 -395.01582 0 640300 -395.01582 -395.01582 -0.010479175 0.0067505488 -0.0034433412 -0.034744734 -395.01582 0 640400 -395.01582 -395.01582 0.030022104 -0.032485454 0.0062273758 0.11632439 -395.01582 0 640500 -395.01582 -395.01582 0.009207555 0.0056466198 0.0084089236 0.013567122 -395.01582 0 640600 -395.01582 -395.01582 0.0070207021 0.0068587174 0.010422759 0.0037806296 -395.01582 0 640700 -395.01582 -395.01582 -0.003975361 -0.0090376335 -0.0015083895 -0.0013800602 -395.01582 0 640784 -395.01582 -395.01582 -0.0018490278 0.0053461891 -0.0027133698 -0.0081799026 -395.01582 0 Loop time of 2.25109 on 1 procs for 1089 steps with 116 atoms 50.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.013630603 -395.015818794 -395.015818794 Force two-norm initial, final = 0.423927 1.25926e-05 Force max component initial, final = 0.396055 9.83434e-06 Final line search alpha, max atom move = 1 9.83434e-06 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9442 | 1.9442 | 1.9442 | 0.0 | 86.37 Neigh | 0.050015 | 0.050015 | 0.050015 | 0.0 | 2.22 Comm | 0.063957 | 0.063957 | 0.063957 | 0.0 | 2.84 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.01 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.05 Other | | 0.1915 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 640784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640784 -395.05296 -395.05296 -59.598655 53.098339 22.57861 -254.47291 -395.05296 0 640800 -395.05388 -395.05388 -81.62666 -28.246039 -107.45249 -109.18146 -395.05388 0 640900 -395.05407 -395.05407 -0.3980395 2.4577616 -5.1026674 1.4507873 -395.05407 0 641000 -395.05409 -395.05409 -3.1068295 -6.4046271 1.8503986 -4.7662599 -395.05409 0 641100 -395.05409 -395.05409 -1.4217241 -1.2502491 -1.5229572 -1.4919661 -395.05409 0 641200 -395.05409 -395.05409 -0.001994488 -0.012046819 0.0086147198 -0.0025513645 -395.05409 0 641300 -395.05409 -395.05409 -0.015885685 -0.011129971 -0.012483626 -0.024043457 -395.05409 0 641400 -395.05409 -395.05409 -0.015798413 -0.018745793 -0.024725003 -0.003924444 -395.05409 0 641500 -395.05409 -395.05409 -0.0016987012 -0.0089933414 0.0013927556 0.0025044821 -395.05409 0 641600 -395.05409 -395.05409 -0.00049104692 0.00090187278 -0.0005120237 -0.0018629899 -395.05409 0 641700 -395.05409 -395.05409 -0.0012124477 -0.0018601908 -0.0021048516 0.00032769946 -395.05409 0 641800 -395.05409 -395.05409 -3.3652873e-05 -5.2822648e-05 -4.1464055e-05 -6.6719152e-06 -395.05409 0 641900 -395.05409 -395.05409 -9.2014974e-07 -2.5377327e-06 -2.7386472e-06 2.5159307e-06 -395.05409 0 642000 -395.05409 -395.05409 -2.5927664e-10 -6.2002934e-10 -1.1346038e-09 9.7680327e-10 -395.05409 0 642042 -395.05409 -395.05409 -2.3887572e-08 -3.5964186e-09 -3.9275899e-08 -2.87904e-08 -395.05409 0 Loop time of 1.76533 on 1 procs for 1258 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.052955577 -395.054092457 -395.054092457 Force two-norm initial, final = 0.325466 5.99598e-11 Force max component initial, final = 0.305803 4.71896e-11 Final line search alpha, max atom move = 1 4.71896e-11 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5523 | 1.5523 | 1.5523 | 0.0 | 87.93 Neigh | 0.023924 | 0.023924 | 0.023924 | 0.0 | 1.36 Comm | 0.066329 | 0.066329 | 0.066329 | 0.0 | 3.76 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.02 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.07 Other | | 0.1213 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 642042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642042 -395.08304 -395.08304 -9.8167977 165.13377 -18.139819 -176.44435 -395.08304 0 642100 -395.08356 -395.08356 10.364919 1.7655873 4.0135855 25.315583 -395.08356 0 642200 -395.08358 -395.08358 -1.997566 -2.8001325 -2.8030971 -0.38946845 -395.08358 0 642300 -395.08358 -395.08358 0.49421089 0.93674288 0.69464696 -0.14875716 -395.08358 0 642400 -395.08358 -395.08358 0.77315445 0.97053768 0.53839019 0.81053547 -395.08358 0 642500 -395.08358 -395.08358 -0.15181125 -0.1452108 -0.1197153 -0.19050765 -395.08358 0 642600 -395.08358 -395.08358 0.018230056 0.023752697 0.025696948 0.0052405245 -395.08358 0 642700 -395.08358 -395.08358 0.0053133035 0.0032483577 0.0042649965 0.0084265562 -395.08358 0 642800 -395.08358 -395.08358 0.00058066766 0.00053507118 0.001000422 0.00020650983 -395.08358 0 642900 -395.08358 -395.08358 9.2083161e-05 3.9439601e-05 6.5401847e-05 0.00017140803 -395.08358 0 643000 -395.08358 -395.08358 1.7394702e-07 -4.3904744e-07 -4.1352114e-08 1.0022406e-06 -395.08358 0 643100 -395.08358 -395.08358 -4.2154733e-10 -2.9993712e-08 9.7557015e-09 1.8973368e-08 -395.08358 0 643197 -395.08358 -395.08358 -4.1680813e-09 -5.0092062e-09 -3.3597017e-09 -4.135336e-09 -395.08358 0 Loop time of 1.64972 on 1 procs for 1155 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.083040933 -395.083582704 -395.083582704 Force two-norm initial, final = 0.296538 9.36159e-12 Force max component initial, final = 0.212003 6.01654e-12 Final line search alpha, max atom move = 1 6.01654e-12 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4393 | 1.4393 | 1.4393 | 0.0 | 87.24 Neigh | 0.052298 | 0.052298 | 0.052298 | 0.0 | 3.17 Comm | 0.031116 | 0.031116 | 0.031116 | 0.0 | 1.89 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.07 Other | | 0.1256 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 643197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643197 -395.10173 -395.10173 20.082542 215.80631 -33.56729 -121.9914 -395.10173 0 643200 -395.1018 -395.1018 22.003087 29.570695 29.199171 7.2393968 -395.1018 0 643300 -395.10201 -395.10201 1.3355022 -3.9702313 2.7162235 5.2605144 -395.10201 0 643400 -395.10201 -395.10201 -0.0034080054 -0.028286107 0.08606585 -0.068003759 -395.10201 0 643500 -395.10201 -395.10201 0.15848835 0.2151992 0.22301886 0.037246993 -395.10201 0 643600 -395.10201 -395.10201 0.0024215758 0.0027685438 0.012218818 -0.0077226342 -395.10201 0 643700 -395.10201 -395.10201 0.0093303737 0.013536199 0.011039456 0.0034154662 -395.10201 0 643800 -395.10201 -395.10201 0.0046587844 -0.00011352562 0.00047362898 0.01361625 -395.10201 0 643900 -395.10201 -395.10201 0.0015968678 0.009918412 -0.0014205003 -0.0037073081 -395.10201 0 644000 -395.10201 -395.10201 -4.6242048e-06 -4.7724958e-06 -1.0416697e-06 -8.0584489e-06 -395.10201 0 644100 -395.10201 -395.10201 -2.4996934e-09 4.5556829e-08 -1.0172007e-07 4.8664161e-08 -395.10201 0 644189 -395.10201 -395.10201 1.3735637e-09 2.4506629e-09 5.4673233e-09 -3.7972952e-09 -395.10201 0 Loop time of 1.40938 on 1 procs for 992 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101731471 -395.102013451 -395.102013451 Force two-norm initial, final = 0.302484 9.01857e-12 Force max component initial, final = 0.259279 6.56947e-12 Final line search alpha, max atom move = 1 6.56947e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1797 | 1.1797 | 1.1797 | 0.0 | 83.70 Neigh | 0.058482 | 0.058482 | 0.058482 | 0.0 | 4.15 Comm | 0.027368 | 0.027368 | 0.027368 | 0.0 | 1.94 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.07 Other | | 0.1427 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 30 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 : 644189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644189 -395.11261 -395.11261 15.818026 159.26635 -29.413843 -82.398427 -395.11261 0 644200 -395.11269 -395.11269 15.3003 7.9020285 18.637986 19.360884 -395.11269 0 644300 -395.11272 -395.11272 -2.6690177 -0.34359876 -4.2262758 -3.4371787 -395.11272 0 644400 -395.11273 -395.11273 -1.3868011 -0.3983018 -2.2915726 -1.4705289 -395.11273 0 644500 -395.11273 -395.11273 -1.4979574 -2.356752 -1.3413276 -0.79579266 -395.11273 0 644600 -395.11273 -395.11273 -0.1753573 -0.41004958 -0.44178992 0.32576759 -395.11273 0 644700 -395.11273 -395.11273 -0.029178938 -0.039948746 -0.046105514 -0.0014825544 -395.11273 0 644800 -395.11273 -395.11273 0.0020932959 -0.0011937402 -0.00046305545 0.0079366833 -395.11273 0 644856 -395.11273 -395.11273 0.0001076495 -0.00076288321 0.00020808524 0.00087774647 -395.11273 0 Loop time of 0.80391 on 1 procs for 667 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112612034 -395.112729354 -395.112729354 Force two-norm initial, final = 0.219096 1.57752e-06 Force max component initial, final = 0.191345 1.05471e-06 Final line search alpha, max atom move = 1 1.05471e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68233 | 0.68233 | 0.68233 | 0.0 | 84.88 Neigh | 0.017304 | 0.017304 | 0.017304 | 0.0 | 2.15 Comm | 0.019093 | 0.019093 | 0.019093 | 0.0 | 2.38 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.09 Other | | 0.0843 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 644856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644856 -395.11952 -395.11952 2.3286286 65.66414 -23.159936 -35.518318 -395.11952 0 644900 -395.11954 -395.11954 -0.85907445 -0.75129034 -1.2103205 -0.61561251 -395.11954 0 645000 -395.11954 -395.11954 -0.50581147 -0.25834674 -0.36395208 -0.89513559 -395.11954 0 645100 -395.11954 -395.11954 -0.23340941 -0.058053884 -0.13357511 -0.50859925 -395.11954 0 645200 -395.11954 -395.11954 -0.22433674 -0.24649858 -0.23499044 -0.1915212 -395.11954 0 645300 -395.11954 -395.11954 0.0020813846 0.028154704 -0.028757234 0.0068466837 -395.11954 0 645400 -395.11954 -395.11954 -0.0090964458 0.019529977 -0.044167536 -0.0026517789 -395.11954 0 645500 -395.11954 -395.11954 -0.0013078536 0.0052695367 -0.0095212959 0.00032819852 -395.11954 0 645600 -395.11954 -395.11954 -4.2630523e-05 0.0014562844 -0.00074794425 -0.00083623175 -395.11954 0 645700 -395.11954 -395.11954 3.2358996e-06 3.1335447e-06 4.1679567e-06 2.4061975e-06 -395.11954 0 645726 -395.11954 -395.11954 -3.1326033e-06 -4.4399024e-06 -2.9636174e-06 -1.9942901e-06 -395.11954 0 Loop time of 1.55846 on 1 procs for 870 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.119524664 -395.119541284 -395.119541284 Force two-norm initial, final = 0.0942003 6.85744e-09 Force max component initial, final = 0.0788896 5.33357e-09 Final line search alpha, max atom move = 1 5.33357e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.403 | 1.403 | 1.403 | 0.0 | 90.03 Neigh | 0.0032406 | 0.0032406 | 0.0032406 | 0.0 | 0.21 Comm | 0.049865 | 0.049865 | 0.049865 | 0.0 | 3.20 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.06 Other | | 0.1013 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 645726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645726 -395.1228 -395.1228 -10.596088 -32.113332 -14.956201 15.28127 -395.1228 0 645800 -395.12286 -395.12286 -0.88165479 -0.8254459 -0.99780924 -0.82170923 -395.12286 0 645900 -395.12286 -395.12286 0.072391141 -0.047668943 -0.030554354 0.29539672 -395.12286 0 646000 -395.12286 -395.12286 0.083932684 0.090751301 0.048991493 0.11205526 -395.12286 0 646100 -395.12286 -395.12286 0.016503541 0.037187996 0.012686564 -0.00036393666 -395.12286 0 646200 -395.12286 -395.12286 -0.047222498 -0.043980612 -0.021998331 -0.075688551 -395.12286 0 646300 -395.12286 -395.12286 0.002685639 0.0050706129 0.00071011841 0.0022761858 -395.12286 0 646400 -395.12286 -395.12286 -0.0046748129 -0.0057644131 -0.0070495005 -0.0012105252 -395.12286 0 646500 -395.12286 -395.12286 -0.00011974498 -0.00013459493 -0.00010804491 -0.00011659509 -395.12286 0 646600 -395.12286 -395.12286 -1.3083571e-06 -1.330661e-06 -1.2608168e-06 -1.3335936e-06 -395.12286 0 646700 -395.12286 -395.12286 -4.920821e-09 -1.7873082e-08 -1.3798359e-08 1.6908978e-08 -395.12286 0 646705 -395.12286 -395.12286 1.5719375e-09 -4.0383513e-09 -5.0366361e-10 9.2578274e-09 -395.12286 0 Loop time of 1.79559 on 1 procs for 979 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122802323 -395.122862067 -395.122862067 Force two-norm initial, final = 0.0524147 1.76697e-11 Force max component initial, final = 0.0385812 1.11221e-11 Final line search alpha, max atom move = 1 1.11221e-11 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5511 | 1.5511 | 1.5511 | 0.0 | 86.38 Neigh | 0.0036786 | 0.0036786 | 0.0036786 | 0.0 | 0.20 Comm | 0.084852 | 0.084852 | 0.084852 | 0.0 | 4.73 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.05 Other | | 0.1548 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 646705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646705 -395.11884 -395.11884 -27.190547 -127.95472 -6.3582646 52.74134 -395.11884 0 646800 -395.11902 -395.11902 -0.98670075 -0.81465611 -1.4342619 -0.7111842 -395.11902 0 646900 -395.11902 -395.11902 0.18656946 0.20120811 0.19161137 0.16688889 -395.11902 0 647000 -395.11902 -395.11902 -0.051957803 0.0041307404 -0.09497088 -0.065033268 -395.11902 0 647100 -395.11902 -395.11902 -0.0021058921 0.017670466 -0.0049988451 -0.018989297 -395.11902 0 647200 -395.11902 -395.11902 0.037232573 0.061948942 0.038465947 0.01128283 -395.11902 0 647300 -395.11902 -395.11902 -0.0086125156 -0.0036446692 -0.011057585 -0.011135292 -395.11902 0 647400 -395.11902 -395.11902 0.00065673998 0.0009005119 0.00045449949 0.00061520854 -395.11902 0 647500 -395.11902 -395.11902 6.6685684e-07 9.4184709e-07 5.421664e-07 5.1655702e-07 -395.11902 0 647600 -395.11902 -395.11902 6.1484324e-10 2.5443655e-10 2.1416003e-09 -5.5150709e-10 -395.11902 0 647610 -395.11902 -395.11902 -6.7893933e-10 -1.1881328e-09 -7.4664835e-10 -1.020368e-10 -395.11902 0 Loop time of 1.28784 on 1 procs for 905 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.118840204 -395.119024981 -395.119024981 Force two-norm initial, final = 0.171601 2.50166e-12 Force max component initial, final = 0.153727 1.42768e-12 Final line search alpha, max atom move = 1 1.42768e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 89.96 Neigh | 0.0062773 | 0.0062773 | 0.0062773 | 0.0 | 0.49 Comm | 0.022695 | 0.022695 | 0.022695 | 0.0 | 1.76 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.07 Other | | 0.09932 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 647610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647610 -395.10227 -395.10227 -47.649949 -206.91577 -15.788539 79.754464 -395.10227 0 647700 -395.10258 -395.10258 1.2691555 -2.019976 0.20521244 5.6222301 -395.10258 0 647800 -395.10258 -395.10258 -0.14713837 0.17842043 -0.73736653 0.11753098 -395.10258 0 647900 -395.10258 -395.10258 0.11014876 0.050591179 0.32427911 -0.044424013 -395.10258 0 648000 -395.10258 -395.10258 -0.034732554 0.0015910264 -0.051222024 -0.054566665 -395.10258 0 648052 -395.10258 -395.10258 -0.011458787 -0.024447415 -0.004308301 -0.0056206459 -395.10258 0 Loop time of 0.75607 on 1 procs for 442 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102269975 -395.102580061 -395.102580061 Force two-norm initial, final = 0.272467 3.50128e-05 Force max component initial, final = 0.248587 2.93783e-05 Final line search alpha, max atom move = 1 2.93783e-05 Iterations, force evaluations = 442 884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62082 | 0.62082 | 0.62082 | 0.0 | 82.11 Neigh | 0.034322 | 0.034322 | 0.034322 | 0.0 | 4.54 Comm | 0.052584 | 0.052584 | 0.052584 | 0.0 | 6.95 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.08 Other | | 0.04767 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 648052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648052 -395.07135 -395.07135 -15.260151 -159.61189 -41.704095 155.53553 -395.07135 0 648100 -395.07199 -395.07199 -0.96346766 -1.8049305 0.79942413 -1.8848967 -395.07199 0 648200 -395.072 -395.072 0.42532497 0.461575 0.46200216 0.35239774 -395.072 0 648300 -395.072 -395.072 -0.24925012 -0.41576129 -0.075877916 -0.25611116 -395.072 0 648400 -395.072 -395.072 0.15013359 0.26846874 0.08228712 0.099644906 -395.072 0 648500 -395.072 -395.072 0.025810984 0.004464698 0.0084050573 0.064563197 -395.072 0 648600 -395.072 -395.072 0.0070238004 0.00699598 0.013365575 0.00070984662 -395.072 0 648700 -395.072 -395.072 0.00031768531 0.00057694884 -4.5592835e-05 0.00042169992 -395.072 0 648800 -395.072 -395.072 1.9905772e-06 -2.4629433e-05 3.6550092e-05 -5.9489274e-06 -395.072 0 648900 -395.072 -395.072 6.3302483e-09 -1.4282202e-08 5.1428221e-08 -1.8155274e-08 -395.072 0 649000 -395.072 -395.072 7.1343564e-10 1.6696642e-09 4.1510484e-09 -3.6804057e-09 -395.072 0 649014 -395.072 -395.072 3.6225262e-08 4.1286395e-08 2.7367162e-08 4.0022231e-08 -395.072 0 Loop time of 1.40731 on 1 procs for 962 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.071353018 -395.072002268 -395.072002268 Force two-norm initial, final = 0.283599 7.70535e-11 Force max component initial, final = 0.191746 4.96101e-11 Final line search alpha, max atom move = 1 4.96101e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2576 | 1.2576 | 1.2576 | 0.0 | 89.36 Neigh | 0.024661 | 0.024661 | 0.024661 | 0.0 | 1.75 Comm | 0.029543 | 0.029543 | 0.029543 | 0.0 | 2.10 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.02 Modify | 0.0011182 | 0.0011182 | 0.0011182 | 0.0 | 0.08 Other | | 0.09419 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 649014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649014 -395.03369 -395.03369 26.556851 39.891722 -134.99881 174.77764 -395.03369 0 649100 -395.03407 -395.03407 -1.27921 1.0343934 -1.6540353 -3.2179881 -395.03407 0 649200 -395.03408 -395.03408 -0.01088242 -0.009987468 -0.051603638 0.028943846 -395.03408 0 649300 -395.03408 -395.03408 -0.047632379 -0.08273823 -0.038137305 -0.022021603 -395.03408 0 649400 -395.03408 -395.03408 0.0046018839 0.0089803187 0.0052086171 -0.00038328396 -395.03408 0 649500 -395.03408 -395.03408 -0.00272352 -0.0029388262 -0.0031411301 -0.0020906037 -395.03408 0 649600 -395.03408 -395.03408 5.2328952e-05 4.2687469e-05 7.8194153e-05 3.6105234e-05 -395.03408 0 649700 -395.03408 -395.03408 1.1136784e-05 -3.2578909e-06 -5.5307509e-06 4.2198995e-05 -395.03408 0 649800 -395.03408 -395.03408 2.0885469e-08 1.4515109e-08 2.5224277e-08 2.2917019e-08 -395.03408 0 649900 -395.03408 -395.03408 5.3803504e-09 1.3776819e-08 2.0362447e-09 3.2798721e-10 -395.03408 0 650000 -395.03408 -395.03408 9.1043897e-10 2.2330866e-10 -6.3093725e-10 3.1389455e-09 -395.03408 0 650075 -395.03408 -395.03408 -2.917645e-10 4.8006053e-10 -6.4612792e-10 -7.0922609e-10 -395.03408 0 Loop time of 1.34438 on 1 procs for 1061 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033694277 -395.034078712 -395.034078712 Force two-norm initial, final = 0.274416 2.44366e-12 Force max component initial, final = 0.209966 8.51882e-13 Final line search alpha, max atom move = 1 8.51882e-13 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0874 | 1.0874 | 1.0874 | 0.0 | 80.88 Neigh | 0.083866 | 0.083866 | 0.083866 | 0.0 | 6.24 Comm | 0.039656 | 0.039656 | 0.039656 | 0.0 | 2.95 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.07 Other | | 0.1323 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 650075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650075 -394.98894 -394.98894 67.555889 -51.616232 -61.942542 316.22644 -394.98894 0 650100 -394.9909 -394.9909 -0.0072336061 -1.0102598 4.3946476 -3.4060886 -394.9909 0 650200 -394.99102 -394.99102 0.16297284 1.9077777 -1.9514135 0.5325543 -394.99102 0 650300 -394.99102 -394.99102 1.3996143 0.97889072 1.4878194 1.7321327 -394.99102 0 650400 -394.99102 -394.99102 -0.13108251 -0.17114421 -0.19796399 -0.024139332 -394.99102 0 650500 -394.99102 -394.99102 0.0093007094 0.01647451 0.0088419964 0.0025856217 -394.99102 0 650546 -394.99102 -394.99102 0.014939324 0.018656625 0.028888509 -0.0027271611 -394.99102 0 Loop time of 0.944233 on 1 procs for 471 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988942446 -394.991023358 -394.991023358 Force two-norm initial, final = 0.413766 4.15873e-05 Force max component initial, final = 0.379912 3.47141e-05 Final line search alpha, max atom move = 1 3.47141e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78389 | 0.78389 | 0.78389 | 0.0 | 83.02 Neigh | 0.05763 | 0.05763 | 0.05763 | 0.0 | 6.10 Comm | 0.02692 | 0.02692 | 0.02692 | 0.0 | 2.85 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.05 Other | | 0.0752 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 650546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650546 -394.94615 -394.94615 104.856 6.8108681 -54.276987 362.03411 -394.94615 0 650600 -394.94847 -394.94847 27.688514 40.744214 16.690886 25.630442 -394.94847 0 650700 -394.94851 -394.94851 3.1013951 3.0587224 2.9046041 3.3408588 -394.94851 0 650800 -394.94852 -394.94852 0.28329263 0.80300804 -0.48036261 0.52723246 -394.94852 0 650900 -394.94852 -394.94852 -0.16899242 -0.040350698 -0.16445001 -0.30217657 -394.94852 0 651000 -394.94852 -394.94852 -0.17569501 -0.058164874 -0.2153678 -0.25355234 -394.94852 0 651100 -394.94852 -394.94852 -0.010288869 -0.034088392 0.020943945 -0.017722159 -394.94852 0 651200 -394.94852 -394.94852 -0.013764103 0.0019607099 -0.0087025908 -0.034550429 -394.94852 0 651300 -394.94852 -394.94852 0.0058377688 0.0042502134 -0.0086914101 0.021954503 -394.94852 0 651400 -394.94852 -394.94852 -0.015080875 -0.0097153236 -0.021321892 -0.014205409 -394.94852 0 651500 -394.94852 -394.94852 0.0016902478 0.00095757538 0.0011061014 0.0030070664 -394.94852 0 651600 -394.94852 -394.94852 -9.0935813e-05 0.0012428458 3.9070674e-06 -0.0015195603 -394.94852 0 651700 -394.94852 -394.94852 8.7472998e-06 7.6359549e-06 7.7737156e-06 1.0832229e-05 -394.94852 0 651776 -394.94852 -394.94852 -2.1619415e-08 2.8311275e-07 -4.3820508e-07 9.0234088e-08 -394.94852 0 Loop time of 1.70203 on 1 procs for 1230 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.946154065 -394.948517995 -394.948517995 Force two-norm initial, final = 0.462138 6.38891e-10 Force max component initial, final = 0.435012 5.26688e-10 Final line search alpha, max atom move = 1 5.26688e-10 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.43 | 1.43 | 1.43 | 0.0 | 84.02 Neigh | 0.076037 | 0.076037 | 0.076037 | 0.0 | 4.47 Comm | 0.035693 | 0.035693 | 0.035693 | 0.0 | 2.10 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0013134 | 0.0013134 | 0.0013134 | 0.0 | 0.08 Other | | 0.1587 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 651776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651776 -394.90544 -394.90544 89.506767 1.2741914 -45.990339 313.23645 -394.90544 0 651800 -394.90693 -394.90693 -58.269008 -60.1508 -15.668384 -98.98784 -394.90693 0 651900 -394.90706 -394.90706 -15.596218 -16.738614 -18.232557 -11.817484 -394.90706 0 652000 -394.90706 -394.90706 0.4896991 0.20255047 0.21787548 1.0486713 -394.90706 0 652100 -394.90706 -394.90706 0.52535501 0.48954702 0.35997146 0.72654655 -394.90706 0 652200 -394.90706 -394.90706 -0.0799155 -0.26035326 0.17924593 -0.15863917 -394.90706 0 652300 -394.90706 -394.90706 -0.00088263189 -0.0027616352 -0.00043231953 0.00054605911 -394.90706 0 652400 -394.90706 -394.90706 -0.00061427409 -0.00059115984 -0.00085469656 -0.00039696587 -394.90706 0 652500 -394.90706 -394.90706 4.9853446e-06 -6.8822232e-06 7.2187384e-05 -5.0349127e-05 -394.90706 0 652600 -394.90706 -394.90706 7.2749985e-09 8.3784553e-09 1.6452003e-09 1.180134e-08 -394.90706 0 652675 -394.90706 -394.90706 1.8103226e-08 1.8189378e-08 2.105992e-08 1.506038e-08 -394.90706 0 Loop time of 1.3367 on 1 procs for 899 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905439548 -394.907058712 -394.907058712 Force two-norm initial, final = 0.397979 3.8092e-11 Force max component initial, final = 0.376452 2.53163e-11 Final line search alpha, max atom move = 1 2.53163e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1738 | 1.1738 | 1.1738 | 0.0 | 87.81 Neigh | 0.031278 | 0.031278 | 0.031278 | 0.0 | 2.34 Comm | 0.025729 | 0.025729 | 0.025729 | 0.0 | 1.92 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.07 Other | | 0.1048 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 63 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 : 652675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652675 -394.86594 -394.86594 96.641016 21.733372 -32.124419 300.31409 -394.86594 0 652700 -394.86717 -394.86717 7.9238553 7.1001045 8.4659963 8.2054653 -394.86717 0 652800 -394.86728 -394.86728 -3.0911792 -6.2913873 -3.2269172 0.24476699 -394.86728 0 652900 -394.86728 -394.86728 -1.023133 -1.495837 0.41193729 -1.9854993 -394.86728 0 653000 -394.86728 -394.86728 -0.92920335 -1.1582635 0.82930166 -2.4586482 -394.86728 0 653100 -394.86728 -394.86728 -0.15574439 -0.034256154 -0.29202097 -0.14095604 -394.86728 0 653200 -394.86728 -394.86728 -0.0060514187 0.069412924 -0.035991434 -0.051575747 -394.86728 0 653300 -394.86728 -394.86728 -0.00076502124 -0.00053130382 -0.00098634948 -0.00077741043 -394.86728 0 653400 -394.86728 -394.86728 -0.0072719212 -0.0072617517 -0.0072930803 -0.0072609315 -394.86728 0 653500 -394.86728 -394.86728 7.3204109e-05 -3.2766758e-05 0.00017113287 8.1246216e-05 -394.86728 0 653600 -394.86728 -394.86728 3.8870084e-06 4.8122079e-06 5.1585235e-06 1.6902939e-06 -394.86728 0 653700 -394.86728 -394.86728 3.3503354e-08 2.4540339e-08 3.6875606e-08 3.9094117e-08 -394.86728 0 653800 -394.86728 -394.86728 -3.1212703e-09 -2.0489272e-09 -3.4953144e-09 -3.8195694e-09 -394.86728 0 653807 -394.86728 -394.86728 3.5413878e-09 2.377682e-09 3.6513557e-09 4.5951258e-09 -394.86728 0 Loop time of 2.30995 on 1 procs for 1132 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.865940861 -394.867280061 -394.867280061 Force two-norm initial, final = 0.378329 1.00693e-11 Force max component initial, final = 0.360982 5.52283e-12 Final line search alpha, max atom move = 1 5.52283e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0557 | 2.0557 | 2.0557 | 0.0 | 88.99 Neigh | 0.051047 | 0.051047 | 0.051047 | 0.0 | 2.21 Comm | 0.031252 | 0.031252 | 0.031252 | 0.0 | 1.35 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.05 Other | | 0.1705 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 46 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 : 653807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653807 -394.83016 -394.83016 108.7475 55.037601 -17.130334 288.33522 -394.83016 0 653900 -394.83129 -394.83129 -0.77397378 -0.57259498 -1.7228691 -0.026457243 -394.83129 0 654000 -394.83131 -394.83131 0.069573029 0.044233941 0.15101454 0.013470611 -394.83131 0 654100 -394.83131 -394.83131 -0.13629803 -0.023486903 0.059444351 -0.44485153 -394.83131 0 654200 -394.83131 -394.83131 0.12987881 0.020220925 0.036735134 0.33268037 -394.83131 0 654300 -394.83131 -394.83131 0.093948022 0.1651979 0.012445736 0.10420043 -394.83131 0 654400 -394.83131 -394.83131 -0.0036941204 0.0034403346 -0.00295476 -0.011567936 -394.83131 0 654500 -394.83131 -394.83131 -0.0032357177 -0.0063631436 -0.0038134057 0.00046939624 -394.83131 0 654600 -394.83131 -394.83131 1.0076042e-05 6.688133e-06 5.331867e-06 1.8208125e-05 -394.83131 0 654700 -394.83131 -394.83131 1.1055992e-05 1.0284334e-05 1.3106401e-05 9.7772422e-06 -394.83131 0 654720 -394.83131 -394.83131 1.958088e-06 8.957365e-07 3.3374918e-06 1.6410357e-06 -394.83131 0 Loop time of 1.2545 on 1 procs for 913 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.830164448 -394.831306224 -394.831306224 Force two-norm initial, final = 0.365207 4.67476e-09 Force max component initial, final = 0.346643 4.01355e-09 Final line search alpha, max atom move = 1 4.01355e-09 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0346 | 1.0346 | 1.0346 | 0.0 | 82.47 Neigh | 0.058013 | 0.058013 | 0.058013 | 0.0 | 4.62 Comm | 0.07192 | 0.07192 | 0.07192 | 0.0 | 5.73 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.08 Other | | 0.08873 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 654720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654720 -394.80078 -394.80078 115.16321 83.695718 -3.8954471 265.68936 -394.80078 0 654800 -394.80164 -394.80164 -4.3975002 -1.2204494 -0.33346003 -11.638591 -394.80164 0 654900 -394.80166 -394.80166 -0.028340824 0.0069605706 -0.1757642 0.083781154 -394.80166 0 655000 -394.80166 -394.80166 0.15144589 0.2521041 0.065208603 0.13702495 -394.80166 0 655100 -394.80166 -394.80166 0.075327251 0.13976698 0.027748161 0.058466609 -394.80166 0 655200 -394.80166 -394.80166 0.010557975 0.029256543 -0.0041989496 0.0066163303 -394.80166 0 655300 -394.80166 -394.80166 0.011635897 0.00085379703 0.016629404 0.017424491 -394.80166 0 655400 -394.80166 -394.80166 0.0077204473 -0.0040019938 0.01400269 0.013160646 -394.80166 0 655500 -394.80166 -394.80166 0.0014853778 -3.8359704e-05 0.0025542669 0.0019402262 -394.80166 0 655569 -394.80166 -394.80166 -1.5634354e-07 1.5870435e-05 -2.9894038e-05 1.3554572e-05 -394.80166 0 Loop time of 1.70676 on 1 procs for 849 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.800776267 -394.801661552 -394.801661552 Force two-norm initial, final = 0.343626 7.10402e-08 Force max component initial, final = 0.319478 3.59569e-08 Final line search alpha, max atom move = 1 3.59569e-08 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.402 | 1.402 | 1.402 | 0.0 | 82.14 Neigh | 0.058002 | 0.058002 | 0.058002 | 0.0 | 3.40 Comm | 0.051613 | 0.051613 | 0.051613 | 0.0 | 3.02 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.01308 | 0.01308 | 0.01308 | 0.0 | 0.77 Other | | 0.1819 | | | 10.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 655569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655569 -394.77999 -394.77999 108.96445 92.767206 4.5900974 229.53603 -394.77999 0 655600 -394.7805 -394.7805 -25.778103 -18.775198 -41.973964 -16.585146 -394.7805 0 655700 -394.78055 -394.78055 4.7054078 5.3133873 1.4845107 7.3183254 -394.78055 0 655800 -394.78055 -394.78055 0.12804376 0.22431557 0.21701323 -0.057197503 -394.78055 0 655900 -394.78055 -394.78055 0.077914773 0.053812804 0.10379137 0.076140144 -394.78055 0 656000 -394.78055 -394.78055 0.012878831 0.01160666 0.010856546 0.016173287 -394.78055 0 656100 -394.78055 -394.78055 0.034937487 0.0055726653 0.056014597 0.043225199 -394.78055 0 656200 -394.78055 -394.78055 0.00015430563 0.00013850751 0.00017353498 0.00015087439 -394.78055 0 656300 -394.78055 -394.78055 -2.8039958e-05 -2.9116902e-05 -2.7527972e-05 -2.7475002e-05 -394.78055 0 656400 -394.78055 -394.78055 -1.8056935e-08 -1.5587796e-07 -6.1220909e-08 1.6292807e-07 -394.78055 0 656500 -394.78055 -394.78055 1.1507569e-09 -1.8883325e-09 -4.2641443e-09 9.6047474e-09 -394.78055 0 656584 -394.78055 -394.78055 6.4436551e-10 9.7344474e-11 3.1522169e-10 1.5205304e-09 -394.78055 0 Loop time of 1.66664 on 1 procs for 1015 steps with 116 atoms 57.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.779993084 -394.78055321 -394.78055321 Force two-norm initial, final = 0.302974 2.3091e-12 Force max component initial, final = 0.276061 1.82872e-12 Final line search alpha, max atom move = 1 1.82872e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 85.83 Neigh | 0.070686 | 0.070686 | 0.070686 | 0.0 | 4.24 Comm | 0.041845 | 0.041845 | 0.041845 | 0.0 | 2.51 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00097084 | 0.00097084 | 0.00097084 | 0.0 | 0.06 Other | | 0.1224 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 56 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 : 656584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656584 -394.76893 -394.76893 79.88271 65.439703 6.1475964 168.06083 -394.76893 0 656600 -394.76909 -394.76909 31.448306 49.618641 15.994861 28.731415 -394.76909 0 656700 -394.76915 -394.76915 1.6299481 1.032181 1.4865912 2.371072 -394.76915 0 656800 -394.76915 -394.76915 -0.37977175 -1.0653337 0.23355646 -0.307538 -394.76915 0 656900 -394.76915 -394.76915 -0.020693629 -0.064567691 -0.02220604 0.024692843 -394.76915 0 656903 -394.76915 -394.76915 0.027175061 0.085215771 -0.040858895 0.037168307 -394.76915 0 Loop time of 0.412921 on 1 procs for 319 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768929807 -394.769153662 -394.769153662 Force two-norm initial, final = 0.219126 0.000124431 Force max component initial, final = 0.202164 0.000102516 Final line search alpha, max atom move = 1 0.000102516 Iterations, force evaluations = 319 638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36077 | 0.36077 | 0.36077 | 0.0 | 87.37 Neigh | 0.016825 | 0.016825 | 0.016825 | 0.0 | 4.07 Comm | 0.0090544 | 0.0090544 | 0.0090544 | 0.0 | 2.19 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.02 Modify | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.08 Other | | 0.02588 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 42 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 : 656903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656903 -394.76756 -394.76756 34.345067 13.517616 7.3007423 82.216844 -394.76756 0 657000 -394.7676 -394.7676 -1.0453581 -2.4965993 0.22365018 -0.86312511 -394.7676 0 657100 -394.7676 -394.7676 -0.091038977 -0.16258386 -0.12198251 0.011449435 -394.7676 0 657200 -394.7676 -394.7676 -0.0031998433 -0.0021959899 -0.0084595631 0.0010560231 -394.7676 0 657296 -394.7676 -394.7676 -0.0060557802 0.005371185 -0.011876853 -0.011661672 -394.7676 0 Loop time of 0.866175 on 1 procs for 393 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.76755616 -394.76759884 -394.76759884 Force two-norm initial, final = 0.101637 2.23195e-05 Force max component initial, final = 0.0989134 1.42898e-05 Final line search alpha, max atom move = 1 1.42898e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76374 | 0.76374 | 0.76374 | 0.0 | 88.17 Neigh | 0.011119 | 0.011119 | 0.011119 | 0.0 | 1.28 Comm | 0.025713 | 0.025713 | 0.025713 | 0.0 | 2.97 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.05 Other | | 0.06508 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 28 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 : 657296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657296 -394.77551 -394.77551 -12.171517 -38.564864 11.334966 -9.2846539 -394.77551 0 657300 -394.77559 -394.77559 54.984464 -0.15751059 114.63196 50.478943 -394.77559 0 657400 -394.77563 -394.77563 0.52582448 1.4575822 0.31735542 -0.19746421 -394.77563 0 657500 -394.77563 -394.77563 0.066627813 0.085325177 0.0072483926 0.10730987 -394.77563 0 657600 -394.77563 -394.77563 -0.00030868348 -0.0043071748 0.010021258 -0.0066401337 -394.77563 0 657700 -394.77563 -394.77563 -8.8108983e-05 0.00014339706 -0.00019816254 -0.00020956147 -394.77563 0 657800 -394.77563 -394.77563 -2.8414747e-05 -3.7680121e-05 -6.0854191e-05 1.3290072e-05 -394.77563 0 657900 -394.77563 -394.77563 -1.3271684e-07 -8.4373624e-08 -4.24312e-07 1.1053509e-07 -394.77563 0 658000 -394.77563 -394.77563 1.6659221e-10 -9.1093615e-09 8.1111803e-08 -7.1502665e-08 -394.77563 0 658100 -394.77563 -394.77563 1.7300795e-09 8.4054853e-10 -4.7529808e-09 9.1026708e-09 -394.77563 0 658200 -394.77563 -394.77563 -3.5179632e-09 -3.5814016e-09 -3.2804846e-09 -3.6920035e-09 -394.77563 0 658255 -394.77563 -394.77563 3.3909723e-09 2.6885713e-09 2.393801e-09 5.0905445e-09 -394.77563 0 Loop time of 1.42219 on 1 procs for 959 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.775506771 -394.775631205 -394.775631205 Force two-norm initial, final = 0.0611021 7.74942e-12 Force max component initial, final = 0.0463986 6.12431e-12 Final line search alpha, max atom move = 1 6.12431e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2732 | 1.2732 | 1.2732 | 0.0 | 89.53 Neigh | 0.002568 | 0.002568 | 0.002568 | 0.0 | 0.18 Comm | 0.024517 | 0.024517 | 0.024517 | 0.0 | 1.72 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.0009973 | 0.0009973 | 0.0009973 | 0.0 | 0.07 Other | | 0.1207 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 658255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658255 -394.79239 -394.79239 -42.222285 -61.294138 22.966429 -88.339146 -394.79239 0 658300 -394.79278 -394.79278 -3.7158478 2.0597771 -6.1491069 -7.0582135 -394.79278 0 658400 -394.79279 -394.79279 -0.63350715 -0.70397527 -0.5847346 -0.61181158 -394.79279 0 658500 -394.79279 -394.79279 -0.12289595 -0.07354967 -0.15634057 -0.13879762 -394.79279 0 658600 -394.79279 -394.79279 -0.20010615 -0.27367465 -0.087590415 -0.23905337 -394.79279 0 658700 -394.79279 -394.79279 -0.14764555 -0.19137016 -0.2880756 0.036509118 -394.79279 0 658800 -394.79279 -394.79279 -0.081284083 -0.03816555 -0.18415436 -0.021532344 -394.79279 0 658900 -394.79279 -394.79279 -0.00091610065 0.0018174063 -0.02225284 0.017687132 -394.79279 0 659000 -394.79279 -394.79279 0.0213501 -0.0029375229 0.047967214 0.019020609 -394.79279 0 659100 -394.79279 -394.79279 0.0011489824 -0.00059087574 -0.0050308744 0.0090686974 -394.79279 0 659150 -394.79279 -394.79279 0.0003046959 -0.001326403 0.0028853294 -0.00064483872 -394.79279 0 Loop time of 1.52045 on 1 procs for 895 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.792393672 -394.792792802 -394.792792802 Force two-norm initial, final = 0.144472 4.31591e-06 Force max component initial, final = 0.106279 3.47067e-06 Final line search alpha, max atom move = 1 3.47067e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2867 | 1.2867 | 1.2867 | 0.0 | 84.63 Neigh | 0.017533 | 0.017533 | 0.017533 | 0.0 | 1.15 Comm | 0.03546 | 0.03546 | 0.03546 | 0.0 | 2.33 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.06 Other | | 0.1797 | | | 11.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659150 -394.81747 -394.81747 -54.800983 -52.619284 39.612546 -151.39621 -394.81747 0 659200 -394.81817 -394.81817 -18.424909 -37.075398 13.481807 -31.681136 -394.81817 0 659300 -394.81819 -394.81819 1.6455244 0.57342844 3.123021 1.2401239 -394.81819 0 659400 -394.8182 -394.8182 1.2834262 1.8505177 1.2604713 0.73928954 -394.8182 0 659500 -394.8182 -394.8182 -1.0905656 -1.2548121 -1.6948774 -0.32200733 -394.8182 0 659600 -394.8182 -394.8182 -0.0011533132 -0.010558338 0.0016273296 0.0054710692 -394.8182 0 659700 -394.8182 -394.8182 -0.0087844545 -0.006029267 -0.0088017123 -0.011522384 -394.8182 0 659800 -394.8182 -394.8182 -0.001500132 -0.00036900415 -0.007474455 0.0033430633 -394.8182 0 659900 -394.8182 -394.8182 -0.00014190542 -0.00034897568 -0.00013819506 6.145447e-05 -394.8182 0 660000 -394.8182 -394.8182 1.6796893e-06 2.0592077e-07 2.0231193e-06 2.8100279e-06 -394.8182 0 660031 -394.8182 -394.8182 8.0275705e-06 1.2344259e-05 9.4222605e-06 2.3161918e-06 -394.8182 0 Loop time of 1.14535 on 1 procs for 881 steps with 116 atoms 74.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.817471401 -394.818196422 -394.818196422 Force two-norm initial, final = 0.212188 1.89452e-08 Force max component initial, final = 0.182121 1.48483e-08 Final line search alpha, max atom move = 1 1.48483e-08 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0224 | 1.0224 | 1.0224 | 0.0 | 89.27 Neigh | 0.012717 | 0.012717 | 0.012717 | 0.0 | 1.11 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 1.99 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.07 Other | | 0.08639 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 660031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660031 -394.84963 -394.84963 -59.164648 -28.703725 54.452253 -203.24247 -394.84963 0 660100 -394.85065 -394.85065 4.6051272 12.098814 11.484864 -9.7682969 -394.85065 0 660200 -394.85067 -394.85067 0.41790116 0.82186222 0.37512149 0.056719777 -394.85067 0 660300 -394.85067 -394.85067 -0.12669649 -0.083600738 -0.12649893 -0.16998981 -394.85067 0 660400 -394.85067 -394.85067 -0.11357173 -0.11042368 -0.149519 -0.080772505 -394.85067 0 660500 -394.85067 -394.85067 0.00010794296 0.00022913914 -0.00010038775 0.00019507748 -394.85067 0 660600 -394.85067 -394.85067 9.6833427e-07 -1.1800504e-06 1.9379783e-06 2.1470749e-06 -394.85067 0 660700 -394.85067 -394.85067 4.6793129e-06 4.6077154e-06 6.4233989e-06 3.0068244e-06 -394.85067 0 660709 -394.85067 -394.85067 -1.8935773e-08 -6.6323969e-07 9.2470226e-07 -3.1826989e-07 -394.85067 0 Loop time of 0.842286 on 1 procs for 678 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.849627346 -394.850674401 -394.850674401 Force two-norm initial, final = 0.269728 1.53652e-09 Force max component initial, final = 0.244453 1.11189e-09 Final line search alpha, max atom move = 1 1.11189e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72708 | 0.72708 | 0.72708 | 0.0 | 86.32 Neigh | 0.024193 | 0.024193 | 0.024193 | 0.0 | 2.87 Comm | 0.034271 | 0.034271 | 0.034271 | 0.0 | 4.07 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.08 Other | | 0.05592 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 660709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660709 -394.88775 -394.88775 -68.786691 -12.604047 62.282072 -256.0381 -394.88775 0 660800 -394.88919 -394.88919 1.2140449 5.5339866 3.5081137 -5.3999656 -394.88919 0 660900 -394.88921 -394.88921 -0.32680228 0.23925105 -1.0679218 -0.1517361 -394.88921 0 661000 -394.88921 -394.88921 -0.29453057 -0.74751792 -0.52548031 0.38940653 -394.88921 0 661100 -394.88921 -394.88921 -0.52622259 -0.81232368 -0.11067494 -0.65566914 -394.88921 0 661200 -394.88921 -394.88921 0.014796771 0.020205865 0.0088866535 0.015297795 -394.88921 0 661300 -394.88921 -394.88921 -0.0054737722 -0.014012003 -0.013533951 0.011124638 -394.88921 0 661400 -394.88921 -394.88921 -0.00022571916 -0.00064855931 -0.0014174383 0.0013888401 -394.88921 0 661500 -394.88921 -394.88921 2.0457583e-05 5.6146336e-06 3.4973558e-05 2.0784556e-05 -394.88921 0 661600 -394.88921 -394.88921 0.00084796885 0.00064580315 0.00099263274 0.00090547067 -394.88921 0 661700 -394.88921 -394.88921 2.699503e-05 -7.1237471e-05 0.0001057986 4.6423961e-05 -394.88921 0 661800 -394.88921 -394.88921 -8.1278033e-07 -1.5517204e-06 -1.7251916e-07 -7.1410146e-07 -394.88921 0 661900 -394.88921 -394.88921 -5.3961465e-10 -5.5451598e-09 8.3489948e-09 -4.4226789e-09 -394.88921 0 661944 -394.88921 -394.88921 -1.007891e-08 -8.3666394e-09 -1.5685303e-08 -6.1847869e-09 -394.88921 0 Loop time of 2.03202 on 1 procs for 1235 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.887746158 -394.889206191 -394.889206191 Force two-norm initial, final = 0.332187 2.27083e-11 Force max component initial, final = 0.307904 1.88566e-11 Final line search alpha, max atom move = 1 1.88566e-11 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7862 | 1.7862 | 1.7862 | 0.0 | 87.90 Neigh | 0.041075 | 0.041075 | 0.041075 | 0.0 | 2.02 Comm | 0.059504 | 0.059504 | 0.059504 | 0.0 | 2.93 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.06 Other | | 0.1438 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 661944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661944 -394.93146 -394.93146 -94.917668 -15.536817 61.396674 -330.61286 -394.93146 0 662000 -394.93365 -394.93365 -9.2429082 8.6816784 -23.250277 -13.160126 -394.93365 0 662100 -394.93378 -394.93378 -0.81205572 -4.0114738 0.78812708 0.78717956 -394.93378 0 662200 -394.93378 -394.93378 -0.20506802 -3.0290182 3.060345 -0.64653087 -394.93378 0 662300 -394.93378 -394.93378 -0.096796712 -0.12702839 -0.094224798 -0.06913695 -394.93378 0 662400 -394.93378 -394.93378 -0.021735149 -0.014600219 -0.034356428 -0.016248802 -394.93378 0 662500 -394.93378 -394.93378 -0.00012053095 -0.00011913742 -0.00015821698 -8.4238445e-05 -394.93378 0 662600 -394.93378 -394.93378 -1.8671707e-05 2.9899413e-05 -0.00013911255 5.3198015e-05 -394.93378 0 662700 -394.93378 -394.93378 -5.2397614e-07 -3.5908631e-07 -4.4473753e-07 -7.6810456e-07 -394.93378 0 662785 -394.93378 -394.93378 1.5718462e-08 1.0731011e-08 3.0276816e-08 6.1475582e-09 -394.93378 0 Loop time of 1.41672 on 1 procs for 841 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.931456973 -394.933784957 -394.933784957 Force two-norm initial, final = 0.421514 3.99669e-11 Force max component initial, final = 0.397508 3.63878e-11 Final line search alpha, max atom move = 1 3.63878e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2121 | 1.2121 | 1.2121 | 0.0 | 85.56 Neigh | 0.074869 | 0.074869 | 0.074869 | 0.0 | 5.28 Comm | 0.024544 | 0.024544 | 0.024544 | 0.0 | 1.73 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.1041 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 662785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662785 -394.98239 -394.98239 -111.55682 6.4294322 57.525681 -398.62558 -394.98239 0 662800 -394.98468 -394.98468 -130.43388 -135.88154 -72.18003 -183.24008 -394.98468 0 662900 -394.98541 -394.98541 1.2973277 0.108391 -1.4303655 5.2139576 -394.98541 0 663000 -394.98541 -394.98541 -0.38718346 -1.4248276 -1.1154439 1.3787211 -394.98541 0 663100 -394.98541 -394.98541 -0.38549437 0.029829295 -0.15252051 -1.0337919 -394.98541 0 663200 -394.98542 -394.98542 -0.0055779916 -0.045738564 0.0071879823 0.021816607 -394.98542 0 663300 -394.98542 -394.98542 -0.041168057 -0.13137085 0.032216509 -0.024349829 -394.98542 0 663400 -394.98542 -394.98542 0.00010732328 0.00045876541 -0.00015103735 1.4241772e-05 -394.98542 0 663500 -394.98542 -394.98542 -9.246969e-06 -1.8733333e-05 -1.1867633e-05 2.8600587e-06 -394.98542 0 663600 -394.98542 -394.98542 -5.7782423e-07 3.5647247e-06 1.3903909e-06 -6.6885883e-06 -394.98542 0 663636 -394.98542 -394.98542 -2.2282749e-07 -3.0199756e-07 -1.0891106e-07 -2.5757386e-07 -394.98542 0 Loop time of 1.3059 on 1 procs for 851 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982394969 -394.985415042 -394.985415042 Force two-norm initial, final = 0.502763 4.9523e-10 Force max component initial, final = 0.479151 3.62862e-10 Final line search alpha, max atom move = 1 3.62862e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 83.94 Neigh | 0.046489 | 0.046489 | 0.046489 | 0.0 | 3.56 Comm | 0.041775 | 0.041775 | 0.041775 | 0.0 | 3.20 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.07 Other | | 0.1204 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 663636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663636 -395.0365 -395.0365 -36.246481 136.15512 53.546714 -298.44128 -395.0365 0 663700 -395.03796 -395.03796 -1.4587458 -1.6689459 -3.2460199 0.53872837 -395.03796 0 663800 -395.03799 -395.03799 0.40140134 0.33072352 0.098447602 0.77503289 -395.03799 0 663900 -395.03799 -395.03799 2.5506753 1.06359 2.5290076 4.0594283 -395.03799 0 664000 -395.03799 -395.03799 -0.55290328 -0.31020334 -0.67599085 -0.67251565 -395.03799 0 664100 -395.038 -395.038 0.2513352 0.21932774 0.17267298 0.36200488 -395.038 0 664200 -395.038 -395.038 0.009767517 0.10139535 -0.032504783 -0.039588013 -395.038 0 664300 -395.038 -395.038 0.16067276 0.16405429 0.23652513 0.081438859 -395.038 0 664400 -395.038 -395.038 -0.0026222508 0.0021957464 0.005776952 -0.015839451 -395.038 0 664500 -395.038 -395.038 0.00845479 0.0049822727 0.0099654828 0.010416614 -395.038 0 664600 -395.038 -395.038 0.0010800648 0.00062640343 0.0026111501 2.6409974e-06 -395.038 0 664700 -395.038 -395.038 -0.00021781544 -0.0017427792 -0.0016129744 0.0027023073 -395.038 0 664800 -395.038 -395.038 4.8797135e-07 -6.1008555e-07 -1.7155072e-06 3.7895068e-06 -395.038 0 664900 -395.038 -395.038 -3.6736087e-09 -7.3474908e-08 1.9150628e-08 4.3303453e-08 -395.038 0 665000 -395.038 -395.038 7.141467e-09 -9.5330394e-10 2.1025982e-08 1.3517231e-09 -395.038 0 665004 -395.038 -395.038 2.1442904e-09 5.0599387e-09 -5.5221048e-10 1.925143e-09 -395.038 0 Loop time of 1.53245 on 1 procs for 1368 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.036495703 -395.037995345 -395.037995345 Force two-norm initial, final = 0.411745 7.19324e-12 Force max component initial, final = 0.358623 6.07805e-12 Final line search alpha, max atom move = 1 6.07805e-12 Iterations, force evaluations = 1368 2736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3408 | 1.3408 | 1.3408 | 0.0 | 87.49 Neigh | 0.030668 | 0.030668 | 0.030668 | 0.0 | 2.00 Comm | 0.038924 | 0.038924 | 0.038924 | 0.0 | 2.54 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.09 Other | | 0.1204 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 665004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665004 -395.08191 -395.08191 21.670342 223.14561 39.189504 -197.32409 -395.08191 0 665100 -395.08257 -395.08257 1.8578872 -2.9670656 0.80473638 7.7359909 -395.08257 0 665200 -395.08257 -395.08257 0.36148697 0.67952471 0.21404534 0.19089086 -395.08257 0 665300 -395.08257 -395.08257 -0.34883629 -0.4692117 -0.35719001 -0.22010716 -395.08257 0 665400 -395.08257 -395.08257 -0.027282312 -0.018798021 -0.021578274 -0.04147064 -395.08257 0 665500 -395.08257 -395.08257 -0.0078158157 -0.028958389 -0.0069955574 0.012506499 -395.08257 0 665600 -395.08257 -395.08257 -9.6018709e-05 -0.0012448856 -0.0002296026 0.0011864321 -395.08257 0 665700 -395.08257 -395.08257 2.9998023e-06 3.7965999e-06 4.3004096e-06 9.0239756e-07 -395.08257 0 665800 -395.08257 -395.08257 4.0757319e-09 -1.9596592e-08 4.4738046e-09 2.7349983e-08 -395.08257 0 665900 -395.08257 -395.08257 -4.4976052e-09 -5.5819733e-09 -2.0694561e-09 -5.8413863e-09 -395.08257 0 665916 -395.08257 -395.08257 -1.6108347e-09 -2.1358363e-09 -1.1715105e-09 -1.5251575e-09 -395.08257 0 Loop time of 1.60927 on 1 procs for 912 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.081906802 -395.082572773 -395.082572773 Force two-norm initial, final = 0.366618 7.22317e-12 Force max component initial, final = 0.268112 2.56531e-12 Final line search alpha, max atom move = 1 2.56531e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4155 | 1.4155 | 1.4155 | 0.0 | 87.96 Neigh | 0.035092 | 0.035092 | 0.035092 | 0.0 | 2.18 Comm | 0.049771 | 0.049771 | 0.049771 | 0.0 | 3.09 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.01 Modify | 0.00090051 | 0.00090051 | 0.00090051 | 0.0 | 0.06 Other | | 0.1078 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 665916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665916 -395.11659 -395.11659 -2.363808 142.05886 25.103456 -174.25374 -395.11659 0 666000 -395.11711 -395.11711 -1.6576039 -1.8734635 3.1626601 -6.2620083 -395.11711 0 666100 -395.11712 -395.11712 0.37599153 0.61666973 0.28091678 0.23038807 -395.11712 0 666200 -395.11712 -395.11712 -1.7903932 -0.89257899 -0.68931795 -3.7892826 -395.11712 0 666300 -395.11712 -395.11712 -0.038741754 -0.06059413 0.0061389191 -0.06177005 -395.11712 0 666400 -395.11712 -395.11712 0.026003599 0.031635966 0.013923089 0.032451744 -395.11712 0 666500 -395.11712 -395.11712 0.058509673 0.088085612 0.08027194 0.0071714674 -395.11712 0 666600 -395.11712 -395.11712 0.009578996 0.0012547106 0.028586768 -0.0011044911 -395.11712 0 666700 -395.11712 -395.11712 0.006729283 0.026686618 -0.018103665 0.011604896 -395.11712 0 666800 -395.11712 -395.11712 -0.00017544852 -0.00018401088 8.5928369e-06 -0.00035092752 -395.11712 0 666900 -395.11712 -395.11712 -0.00029022267 -0.00041074733 -0.00018884553 -0.00027107515 -395.11712 0 667000 -395.11712 -395.11712 -2.7153265e-06 -2.7363045e-05 -8.2465235e-05 0.0001016823 -395.11712 0 667100 -395.11712 -395.11712 4.6488265e-09 -6.3775404e-08 5.4920966e-08 2.2800917e-08 -395.11712 0 667143 -395.11712 -395.11712 8.3756393e-09 -6.914037e-08 1.9096747e-08 7.517054e-08 -395.11712 0 Loop time of 1.73304 on 1 procs for 1227 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116592363 -395.117117339 -395.117117339 Force two-norm initial, final = 0.27722 1.47807e-10 Force max component initial, final = 0.209365 9.03376e-11 Final line search alpha, max atom move = 1 9.03376e-11 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4594 | 1.4594 | 1.4594 | 0.0 | 84.21 Neigh | 0.084197 | 0.084197 | 0.084197 | 0.0 | 4.86 Comm | 0.037451 | 0.037451 | 0.037451 | 0.0 | 2.16 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.08 Other | | 0.1504 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 667143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667143 -395.14448 -395.14448 -30.814091 35.551423 26.987874 -154.98157 -395.14448 0 667200 -395.14486 -395.14486 -1.1360032 -0.046738743 1.5023629 -4.8636336 -395.14486 0 667300 -395.14487 -395.14487 -0.98048474 -0.44448918 -1.2724512 -1.2245139 -395.14487 0 667400 -395.14487 -395.14487 0.016922594 0.028269243 0.034222534 -0.011723995 -395.14487 0 667500 -395.14487 -395.14487 0.040186599 0.086002816 0.028496989 0.0060599918 -395.14487 0 667600 -395.14487 -395.14487 0.035823651 0.076263442 0.019967198 0.011240313 -395.14487 0 667700 -395.14487 -395.14487 -0.00026933882 0.00053420082 -0.0010096654 -0.00033255191 -395.14487 0 667800 -395.14487 -395.14487 -0.00606607 -0.0050076207 -0.0088156823 -0.0043749069 -395.14487 0 667900 -395.14487 -395.14487 -0.00011618887 -6.0816242e-05 -0.00017748404 -0.00011026632 -395.14487 0 668000 -395.14487 -395.14487 -1.0808909e-06 -4.4396047e-06 2.5008696e-06 -1.3039375e-06 -395.14487 0 668100 -395.14487 -395.14487 -7.0150746e-08 1.6226442e-07 -4.5687139e-07 8.4154734e-08 -395.14487 0 668200 -395.14487 -395.14487 1.0022491e-09 -1.5023212e-09 1.4750515e-09 3.0340171e-09 -395.14487 0 668261 -395.14487 -395.14487 -2.742803e-11 1.6572055e-09 -5.9951012e-10 -1.1399795e-09 -395.14487 0 Loop time of 1.54248 on 1 procs for 1118 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.144481698 -395.144874932 -395.144874932 Force two-norm initial, final = 0.199127 3.07285e-12 Force max component initial, final = 0.1862 1.99067e-12 Final line search alpha, max atom move = 1 1.99067e-12 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3252 | 1.3252 | 1.3252 | 0.0 | 85.91 Neigh | 0.040847 | 0.040847 | 0.040847 | 0.0 | 2.65 Comm | 0.066185 | 0.066185 | 0.066185 | 0.0 | 4.29 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0012786 | 0.0012786 | 0.0012786 | 0.0 | 0.08 Other | | 0.1087 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 668261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668261 -395.16816 -395.16816 -48.159624 -62.711597 32.034529 -113.8018 -395.16816 0 668300 -395.16832 -395.16832 -4.2231616 -1.0568164 -0.4665282 -11.14614 -395.16832 0 668400 -395.16834 -395.16834 0.99577933 0.21484226 0.40867042 2.3638253 -395.16834 0 668500 -395.16834 -395.16834 -1.1094108 -1.6197806 -1.1534993 -0.55495256 -395.16834 0 668600 -395.16834 -395.16834 -0.54081496 -0.49546833 -0.50997049 -0.61700607 -395.16834 0 668700 -395.16834 -395.16834 0.0038945844 -0.0042865248 0.0028092273 0.013161051 -395.16834 0 668800 -395.16834 -395.16834 0.0025181541 0.004102093 0.0023494561 0.0011029131 -395.16834 0 668900 -395.16834 -395.16834 -1.0934247e-05 4.6619064e-06 -2.6787401e-05 -1.0677246e-05 -395.16834 0 669000 -395.16834 -395.16834 9.0266791e-06 9.103351e-06 8.8232365e-06 9.1534496e-06 -395.16834 0 669070 -395.16834 -395.16834 -1.2684039e-09 -1.5880133e-08 -1.1923775e-08 2.3998697e-08 -395.16834 0 Loop time of 1.16451 on 1 procs for 809 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.16816435 -395.168339964 -395.168339964 Force two-norm initial, final = 0.163388 4.38374e-11 Force max component initial, final = 0.136712 2.88311e-11 Final line search alpha, max atom move = 1 2.88311e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0129 | 1.0129 | 1.0129 | 0.0 | 86.98 Neigh | 0.023484 | 0.023484 | 0.023484 | 0.0 | 2.02 Comm | 0.025372 | 0.025372 | 0.025372 | 0.0 | 2.18 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.08 Other | | 0.1016 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 669070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669070 -395.18592 -395.18592 -54.865438 -150.53501 38.286262 -52.347562 -395.18592 0 669100 -395.18596 -395.18596 -2.7955533 -3.8074177 -1.6754826 -2.9037597 -395.18596 0 669200 -395.18596 -395.18596 0.52922491 -1.3217363 1.5685922 1.3408188 -395.18596 0 669300 -395.18596 -395.18596 -0.022428594 0.35101523 -0.21949878 -0.19880223 -395.18596 0 669400 -395.18596 -395.18596 0.10990967 0.20388777 0.16936197 -0.043520732 -395.18596 0 669496 -395.18596 -395.18596 0.003788031 0.0026888862 0.0046338005 0.0040414061 -395.18596 0 Loop time of 0.605877 on 1 procs for 426 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.185922922 -395.185962565 -395.185962565 Force two-norm initial, final = 0.197115 1.78123e-05 Force max component initial, final = 0.180823 5.56499e-06 Final line search alpha, max atom move = 1 5.56499e-06 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51285 | 0.51285 | 0.51285 | 0.0 | 84.65 Neigh | 0.0051069 | 0.0051069 | 0.0051069 | 0.0 | 0.84 Comm | 0.026841 | 0.026841 | 0.026841 | 0.0 | 4.43 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.08 Other | | 0.0605 | | | 9.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 669496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669496 -395.19287 -395.19287 -46.826042 -203.87286 47.353636 16.041093 -395.19287 0 669500 -395.19291 -395.19291 16.118563 19.2828 14.621789 14.451099 -395.19291 0 669600 -395.19297 -395.19297 0.31713214 0.27190752 0.41670233 0.26278656 -395.19297 0 669700 -395.19297 -395.19297 0.20314444 0.34942022 0.039349897 0.2206632 -395.19297 0 669800 -395.19297 -395.19297 -0.091948053 -0.11837778 -0.066347305 -0.091119077 -395.19297 0 669900 -395.19297 -395.19297 0.073592462 0.075307213 0.065166127 0.080304047 -395.19297 0 670000 -395.19297 -395.19297 -0.020050668 0.012238561 -0.017898326 -0.054492238 -395.19297 0 670100 -395.19297 -395.19297 -0.0086693327 -0.0053190299 -0.01140171 -0.0092872586 -395.19297 0 670200 -395.19297 -395.19297 0.0035152927 0.0024168857 -0.011633836 0.019762829 -395.19297 0 670300 -395.19297 -395.19297 2.9804294e-05 8.7252822e-05 -0.00012193968 0.00012409974 -395.19297 0 670400 -395.19297 -395.19297 -0.00013915504 -9.5698214e-05 -0.00017895008 -0.00014281684 -395.19297 0 670500 -395.19297 -395.19297 6.5687176e-07 4.7046138e-07 1.4320411e-06 6.8112762e-08 -395.19297 0 670600 -395.19297 -395.19297 -1.0507865e-08 -3.706098e-08 7.0794673e-10 4.8294394e-09 -395.19297 0 670668 -395.19297 -395.19297 -5.471451e-09 -8.9908304e-09 -3.5318802e-09 -3.8916424e-09 -395.19297 0 Loop time of 1.82315 on 1 procs for 1172 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192866234 -395.192973286 -395.192973286 Force two-norm initial, final = 0.253579 1.26915e-11 Force max component initial, final = 0.244876 1.08017e-11 Final line search alpha, max atom move = 1 1.08017e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6052 | 1.6052 | 1.6052 | 0.0 | 88.05 Neigh | 0.00615 | 0.00615 | 0.00615 | 0.0 | 0.34 Comm | 0.049591 | 0.049591 | 0.049591 | 0.0 | 2.72 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.07 Other | | 0.1606 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 670668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670668 -395.18403 -395.18403 -5.9627832 -158.8976 45.608203 95.401048 -395.18403 0 670700 -395.18433 -395.18433 -5.8736005 -6.8596436 -4.7688142 -5.9923438 -395.18433 0 670800 -395.18434 -395.18434 0.22318503 0.54052474 -0.33002062 0.45905097 -395.18434 0 670900 -395.18434 -395.18434 0.18999512 0.27283284 0.09761092 0.1995416 -395.18434 0 671000 -395.18434 -395.18434 0.32039131 0.57202668 0.22944648 0.15970076 -395.18434 0 671100 -395.18434 -395.18434 -0.45611299 -0.50351868 -0.81182618 -0.052994108 -395.18434 0 671200 -395.18434 -395.18434 -0.10821632 -0.068603648 -0.16385364 -0.09219168 -395.18434 0 671300 -395.18434 -395.18434 -0.093492774 -0.12927821 -0.024468398 -0.12673171 -395.18434 0 671400 -395.18434 -395.18434 0.060043943 0.047737241 0.48017873 -0.34778415 -395.18434 0 671500 -395.18434 -395.18434 -0.0075184617 -0.0049970226 -0.0090423312 -0.0085160314 -395.18434 0 671600 -395.18434 -395.18434 -0.002351549 -0.00050639105 -0.0039667935 -0.0025814625 -395.18434 0 671700 -395.18434 -395.18434 -0.00026050855 -0.00037760212 -0.00017582319 -0.00022810032 -395.18434 0 671800 -395.18434 -395.18434 2.6044566e-08 1.9561714e-08 -6.8576345e-09 6.5429619e-08 -395.18434 0 671900 -395.18434 -395.18434 -1.7653413e-08 -2.5866023e-08 -2.741449e-08 3.2027474e-10 -395.18434 0 672000 -395.18434 -395.18434 4.4198424e-09 1.010872e-08 2.6750743e-09 4.7573341e-10 -395.18434 0 672010 -395.18434 -395.18434 8.8365221e-10 7.6581317e-10 7.6411102e-10 1.1210324e-09 -395.18434 0 Loop time of 1.6647 on 1 procs for 1342 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.184032705 -395.184340665 -395.184340665 Force two-norm initial, final = 0.235545 2.53434e-12 Force max component initial, final = 0.190844 1.34624e-12 Final line search alpha, max atom move = 1 1.34624e-12 Iterations, force evaluations = 1342 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.479 | 1.479 | 1.479 | 0.0 | 88.84 Neigh | 0.024584 | 0.024584 | 0.024584 | 0.0 | 1.48 Comm | 0.033538 | 0.033538 | 0.033538 | 0.0 | 2.01 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.02 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.08 Other | | 0.126 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 672010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672010 -395.1589 -395.1589 41.836204 -64.647136 15.596393 174.55935 -395.1589 0 672100 -395.1595 -395.1595 1.7903925 3.3523628 1.6152804 0.40353422 -395.1595 0 672200 -395.15951 -395.15951 0.4022238 0.39897688 0.51081523 0.29687927 -395.15951 0 672300 -395.15951 -395.15951 0.65620321 0.41448589 0.3964488 1.1576749 -395.15951 0 672400 -395.15951 -395.15951 0.004989667 -0.020518331 -0.093047879 0.12853521 -395.15951 0 672500 -395.15951 -395.15951 0.079592306 0.011474709 0.10539237 0.12190984 -395.15951 0 672600 -395.15951 -395.15951 0.033371884 -0.00921587 -0.023462002 0.13279353 -395.15951 0 672700 -395.15951 -395.15951 0.036757608 0.040921917 0.039726446 0.029624459 -395.15951 0 672800 -395.15951 -395.15951 -0.025482936 -0.014202544 0.027906498 -0.090152762 -395.15951 0 672900 -395.15951 -395.15951 0.0009006594 0.00083015189 0.00060698008 0.0012648462 -395.15951 0 673000 -395.15951 -395.15951 3.6274172e-05 2.4437043e-05 3.6465909e-05 4.7919563e-05 -395.15951 0 673100 -395.15951 -395.15951 6.7518683e-06 -8.9813351e-06 9.0224908e-06 2.0214449e-05 -395.15951 0 673102 -395.15951 -395.15951 1.0473906e-07 6.8792481e-07 -1.2526528e-06 8.7894516e-07 -395.15951 0 Loop time of 1.28624 on 1 procs for 1092 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158895972 -395.15950717 -395.15950717 Force two-norm initial, final = 0.23735 6.43066e-09 Force max component initial, final = 0.209654 1.50454e-09 Final line search alpha, max atom move = 1 1.50454e-09 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1275 | 1.1275 | 1.1275 | 0.0 | 87.66 Neigh | 0.031183 | 0.031183 | 0.031183 | 0.0 | 2.42 Comm | 0.027541 | 0.027541 | 0.027541 | 0.0 | 2.14 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.08 Other | | 0.09874 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 673102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673102 -395.12104 -395.12104 74.59889 -9.1213467 -27.594492 260.51251 -395.12104 0 673200 -395.1222 -395.1222 -14.226025 -15.588235 -14.356822 -12.733018 -395.1222 0 673300 -395.12221 -395.12221 -0.54004249 0.64765161 -1.6850288 -0.58275028 -395.12221 0 673400 -395.12221 -395.12221 -0.018579847 -0.15232253 0.21134482 -0.11476182 -395.12221 0 673500 -395.12221 -395.12221 0.090838561 0.12547059 0.098016654 0.049028443 -395.12221 0 673600 -395.12221 -395.12221 0.0076687918 0.0068921212 0.0062312657 0.0098829886 -395.12221 0 673700 -395.12221 -395.12221 0.0019770592 0.00048499752 0.0011104698 0.0043357103 -395.12221 0 673800 -395.12221 -395.12221 0.002354606 0.0035197002 0.0024584353 0.0010856825 -395.12221 0 673900 -395.12221 -395.12221 -0.0022119605 -0.001572423 -0.006030946 0.00096748762 -395.12221 0 674000 -395.12221 -395.12221 -0.001738676 -0.0016834967 -0.0019830696 -0.0015494618 -395.12221 0 674100 -395.12221 -395.12221 -0.00062639685 -0.0040230993 0.00091477528 0.0012291335 -395.12221 0 674129 -395.12221 -395.12221 0.00055085191 0.00078689221 0.00065510754 0.000210556 -395.12221 0 Loop time of 1.95264 on 1 procs for 1027 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.121042543 -395.122210123 -395.122210123 Force two-norm initial, final = 0.330907 1.74886e-06 Force max component initial, final = 0.312907 9.45329e-07 Final line search alpha, max atom move = 1 9.45329e-07 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7688 | 1.7688 | 1.7688 | 0.0 | 90.59 Neigh | 0.022419 | 0.022419 | 0.022419 | 0.0 | 1.15 Comm | 0.040888 | 0.040888 | 0.040888 | 0.0 | 2.09 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.06 Other | | 0.1192 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 54 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 : 674129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674129 -395.07777 -395.07777 110.00229 48.158867 -65.31286 347.16088 -395.07777 0 674200 -395.07964 -395.07964 7.9435406 10.644186 7.4757175 5.7107183 -395.07964 0 674300 -395.07967 -395.07967 -0.052144408 -0.26006568 0.17024907 -0.066616621 -395.07967 0 674400 -395.07967 -395.07967 -0.073775345 -0.21232489 -0.16138378 0.15238264 -395.07967 0 674500 -395.07967 -395.07967 -0.0011759586 -0.011868108 -0.0080856298 0.016425862 -395.07967 0 674600 -395.07967 -395.07967 0.017291189 0.019487876 0.014796715 0.017588978 -395.07967 0 674621 -395.07967 -395.07967 -0.010738624 -0.0060547978 -0.013115013 -0.013046061 -395.07967 0 Loop time of 0.542068 on 1 procs for 492 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 = -395.077767459 -395.079666399 -395.079666399 Force two-norm initial, final = 0.446217 3.01926e-05 Force max component initial, final = 0.41703 1.576e-05 Final line search alpha, max atom move = 1 1.576e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44805 | 0.44805 | 0.44805 | 0.0 | 82.65 Neigh | 0.034035 | 0.034035 | 0.034035 | 0.0 | 6.28 Comm | 0.0154 | 0.0154 | 0.0154 | 0.0 | 2.84 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.10 Other | | 0.04394 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 674621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674621 -395.03459 -395.03459 80.437503 43.567334 -93.34995 291.09513 -395.03459 0 674700 -395.03579 -395.03579 5.2705873 9.0020804 0.25526322 6.5544182 -395.03579 0 674800 -395.03581 -395.03581 0.50894538 0.5489809 0.5537809 0.42407434 -395.03581 0 674900 -395.03581 -395.03581 -0.3596 -0.28134631 -0.37645001 -0.42100368 -395.03581 0 675000 -395.03581 -395.03581 0.050458446 0.029316982 -0.019455547 0.1415139 -395.03581 0 675100 -395.03581 -395.03581 -0.032727248 -0.022491701 -0.0011061658 -0.074583877 -395.03581 0 675200 -395.03581 -395.03581 -0.037460241 -0.045097886 -0.035193522 -0.032089315 -395.03581 0 675300 -395.03581 -395.03581 -0.0012976915 -0.010894174 0.0068561902 0.00014490905 -395.03581 0 675349 -395.03581 -395.03581 0.0019481314 -0.0008436086 0.003571832 0.0031161709 -395.03581 0 Loop time of 0.839126 on 1 procs for 728 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034588432 -395.035814171 -395.035814171 Force two-norm initial, final = 0.384369 6.42791e-06 Force max component initial, final = 0.349741 4.29286e-06 Final line search alpha, max atom move = 1 4.29286e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71262 | 0.71262 | 0.71262 | 0.0 | 84.92 Neigh | 0.02804 | 0.02804 | 0.02804 | 0.0 | 3.34 Comm | 0.020398 | 0.020398 | 0.020398 | 0.0 | 2.43 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.02 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.09 Other | | 0.07719 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 675349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675349 -394.99024 -394.99024 53.545473 28.804978 -95.226914 227.05836 -394.99024 0 675400 -394.99089 -394.99089 -2.1313371 -1.2644052 -3.2680073 -1.8615989 -394.99089 0 675500 -394.99092 -394.99092 -0.72293741 0.65438494 -0.88063839 -1.9425588 -394.99092 0 675600 -394.99092 -394.99092 -0.371181 -0.38431273 -0.63686765 -0.092362603 -394.99092 0 675700 -394.99092 -394.99092 0.21150434 -0.026036641 0.25312877 0.40742088 -394.99092 0 675800 -394.99092 -394.99092 0.010095058 0.026076452 0.090683711 -0.08647499 -394.99092 0 675900 -394.99092 -394.99092 0.01090938 -0.0068578423 -0.0071000465 0.046686028 -394.99092 0 676000 -394.99092 -394.99092 -0.0021097312 0.004136497 0.0054224675 -0.015888158 -394.99092 0 676100 -394.99092 -394.99092 0.00015198699 0.00013829685 0.00022106644 9.6597667e-05 -394.99092 0 676200 -394.99092 -394.99092 -1.5915796e-07 6.7488033e-06 -8.6008281e-06 1.3745509e-06 -394.99092 0 676300 -394.99092 -394.99092 -1.809583e-09 -7.7580877e-09 -1.2887065e-09 3.618045e-09 -394.99092 0 676352 -394.99092 -394.99092 -7.7338523e-10 1.5169815e-09 -1.1254919e-09 -2.7116453e-09 -394.99092 0 Loop time of 1.22229 on 1 procs for 1003 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.990237175 -394.99092225 -394.99092225 Force two-norm initial, final = 0.306668 1.02234e-11 Force max component initial, final = 0.272834 3.25785e-12 Final line search alpha, max atom move = 1 3.25785e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0799 | 1.0799 | 1.0799 | 0.0 | 88.35 Neigh | 0.025659 | 0.025659 | 0.025659 | 0.0 | 2.10 Comm | 0.028583 | 0.028583 | 0.028583 | 0.0 | 2.34 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.08 Other | | 0.08693 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 676352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676352 -394.94747 -394.94747 60.271247 36.387368 -65.379229 209.8056 -394.94747 0 676400 -394.94797 -394.94797 1.8408464 4.8714564 7.1153391 -6.4642563 -394.94797 0 676500 -394.948 -394.948 -2.0418506 -1.4711318 -2.4692417 -2.1851784 -394.948 0 676600 -394.948 -394.948 -0.85453841 -2.099829 -0.15456536 -0.30922091 -394.948 0 676700 -394.948 -394.948 -0.52763895 0.01459963 -0.30002877 -1.2974877 -394.948 0 676800 -394.948 -394.948 0.45986238 0.58285282 0.046208762 0.75052555 -394.948 0 676900 -394.948 -394.948 -0.21619917 -0.2628634 -0.35634481 -0.02938929 -394.948 0 677000 -394.948 -394.948 0.13086446 0.16249443 0.14568674 0.084412194 -394.948 0 677100 -394.948 -394.948 -0.011900416 -0.0096796897 -0.013543442 -0.012478117 -394.948 0 677200 -394.948 -394.948 0.00040127157 0.00040115905 0.00023402724 0.00056862842 -394.948 0 677300 -394.948 -394.948 4.887112e-07 4.48531e-07 7.239538e-07 2.9364879e-07 -394.948 0 677400 -394.948 -394.948 3.8693242e-07 3.6283262e-07 2.4773659e-07 5.5022804e-07 -394.948 0 677500 -394.948 -394.948 6.1155202e-09 6.4355954e-09 7.6805229e-09 4.2304423e-09 -394.948 0 677589 -394.948 -394.948 1.0694535e-10 -7.8299173e-10 4.1642612e-10 6.8740165e-10 -394.948 0 Loop time of 2.37054 on 1 procs for 1237 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.947474097 -394.947998334 -394.947998334 Force two-norm initial, final = 0.274357 1.86381e-12 Force max component initial, final = 0.252125 9.40981e-13 Final line search alpha, max atom move = 1 9.40981e-13 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0165 | 2.0165 | 2.0165 | 0.0 | 85.06 Neigh | 0.026784 | 0.026784 | 0.026784 | 0.0 | 1.13 Comm | 0.057278 | 0.057278 | 0.057278 | 0.0 | 2.42 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.013492 | 0.013492 | 0.013492 | 0.0 | 0.57 Other | | 0.2563 | | | 10.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 Neighbor list builds = 52 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 : 677589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677589 -394.91111 -394.91111 72.887086 44.720453 -31.909565 205.85037 -394.91111 0 677600 -394.91142 -394.91142 25.659743 -59.135593 37.756169 98.358653 -394.91142 0 677700 -394.91153 -394.91153 -1.7965878 -1.8686068 -2.7310631 -0.79009351 -394.91153 0 677800 -394.91153 -394.91153 -0.082250305 -0.075075363 -0.090072395 -0.081603156 -394.91153 0 677900 -394.91153 -394.91153 -0.052151655 -0.13750025 -0.018458797 -0.00049591571 -394.91153 0 678000 -394.91153 -394.91153 -0.0039408275 0.0074749265 0.015835385 -0.035132794 -394.91153 0 678100 -394.91153 -394.91153 0.0025801305 -0.011385937 0.00056333653 0.018562992 -394.91153 0 678138 -394.91153 -394.91153 0.0022278431 0.0036472591 0.0028680282 0.00016824193 -394.91153 0 Loop time of 1.13371 on 1 procs for 549 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.91110672 -394.91153407 -394.91153407 Force two-norm initial, final = 0.260802 9.73332e-06 Force max component initial, final = 0.247398 4.38372e-06 Final line search alpha, max atom move = 1 4.38372e-06 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92785 | 0.92785 | 0.92785 | 0.0 | 81.84 Neigh | 0.074069 | 0.074069 | 0.074069 | 0.0 | 6.53 Comm | 0.016093 | 0.016093 | 0.016093 | 0.0 | 1.42 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.05 Other | | 0.1151 | | | 10.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 678138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678138 -394.88522 -394.88522 77.629489 45.046462 -6.3304766 194.17248 -394.88522 0 678200 -394.88551 -394.88551 -7.1292176 -4.2764311 -18.917285 1.8060632 -394.88551 0 678300 -394.88552 -394.88552 -0.70326443 -0.81583109 -1.098985 -0.19497725 -394.88552 0 678400 -394.88552 -394.88552 0.010982457 0.088036434 0.22924193 -0.28433099 -394.88552 0 678500 -394.88552 -394.88552 -0.00012741363 0.012246493 0.0039441235 -0.016572858 -394.88552 0 678600 -394.88552 -394.88552 -0.0030365381 -0.0038990804 -0.0032564167 -0.0019541172 -394.88552 0 678700 -394.88552 -394.88552 -0.00068928698 -0.00083045451 -0.0004084503 -0.00082895613 -394.88552 0 678800 -394.88552 -394.88552 -7.7908451e-05 -3.9922254e-05 0.0001345778 -0.0003283809 -394.88552 0 678847 -394.88552 -394.88552 2.5232291e-06 8.432159e-06 7.6719974e-06 -8.5344691e-06 -394.88552 0 Loop time of 0.755636 on 1 procs for 709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.885222666 -394.88552491 -394.88552491 Force two-norm initial, final = 0.242373 9.17454e-08 Force max component initial, final = 0.233392 2.15521e-08 Final line search alpha, max atom move = 1 2.15521e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64758 | 0.64758 | 0.64758 | 0.0 | 85.70 Neigh | 0.023054 | 0.023054 | 0.023054 | 0.0 | 3.05 Comm | 0.020761 | 0.020761 | 0.020761 | 0.0 | 2.75 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.10 Other | | 0.06332 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 50 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 : 678847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678847 -394.87239 -394.87239 72.157679 35.2397 16.380026 164.85331 -394.87239 0 678900 -394.87254 -394.87254 -3.3770863 -0.54375508 -9.3129022 -0.27460169 -394.87254 0 679000 -394.87255 -394.87255 -0.52975496 -0.34356302 -0.13733066 -1.1083712 -394.87255 0 679100 -394.87255 -394.87255 -0.74769145 -1.0734492 0.01184606 -1.1814713 -394.87255 0 679200 -394.87255 -394.87255 2.6893133 2.1348967 2.6220193 3.3110239 -394.87255 0 679300 -394.87255 -394.87255 -0.26223329 -0.037491749 -0.35753144 -0.39167669 -394.87255 0 679400 -394.87255 -394.87255 -0.15287549 -0.15584504 -0.1293965 -0.17338492 -394.87255 0 679500 -394.87255 -394.87255 -0.055899422 -0.067186058 -0.038009828 -0.062502381 -394.87255 0 679600 -394.87255 -394.87255 0.069394522 0.071910674 0.079571769 0.056701124 -394.87255 0 679700 -394.87255 -394.87255 0.0012565982 0.0010790091 0.0011454993 0.0015452862 -394.87255 0 679800 -394.87255 -394.87255 9.386799e-05 -0.00017463063 9.2830217e-05 0.00036340438 -394.87255 0 679900 -394.87255 -394.87255 0.00027666432 0.00026397141 0.00028989176 0.00027612979 -394.87255 0 680000 -394.87255 -394.87255 9.0270262e-09 1.9403757e-07 -9.3750493e-08 -7.3205999e-08 -394.87255 0 680080 -394.87255 -394.87255 3.9217425e-08 4.387132e-08 4.238864e-08 3.1392317e-08 -394.87255 0 Loop time of 1.76559 on 1 procs for 1233 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.87238671 -394.872548399 -394.872548399 Force two-norm initial, final = 0.2047 8.2919e-11 Force max component initial, final = 0.198176 5.27448e-11 Final line search alpha, max atom move = 1 5.27448e-11 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5083 | 1.5083 | 1.5083 | 0.0 | 85.43 Neigh | 0.0271 | 0.0271 | 0.0271 | 0.0 | 1.53 Comm | 0.035141 | 0.035141 | 0.035141 | 0.0 | 1.99 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.031006 | 0.031006 | 0.031006 | 0.0 | 1.76 Other | | 0.1638 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 680080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680080 -394.87315 -394.87315 52.110075 8.7187559 37.799012 109.81246 -394.87315 0 680100 -394.8732 -394.8732 -1.9777589 0.86016174 -3.4782063 -3.3152322 -394.8732 0 680200 -394.87322 -394.87322 0.56138297 -0.21461041 0.19570641 1.7030529 -394.87322 0 680300 -394.87322 -394.87322 0.11316011 0.25813644 0.063899107 0.017444786 -394.87322 0 680400 -394.87322 -394.87322 0.073140384 0.0002340049 0.15439823 0.064788921 -394.87322 0 680500 -394.87322 -394.87322 -0.47382471 -0.20286344 -0.4548546 -0.76375608 -394.87322 0 680600 -394.87322 -394.87322 0.0037824638 -0.0020949864 0.0067945676 0.0066478102 -394.87322 0 680700 -394.87322 -394.87322 0.0024092964 0.0019210438 0.0052627113 4.4134218e-05 -394.87322 0 680800 -394.87322 -394.87322 -0.0017698194 0.0012468845 -0.0070422533 0.00048591074 -394.87322 0 680900 -394.87322 -394.87322 -9.3426609e-05 -0.00012602808 -8.1742108e-05 -7.2509641e-05 -394.87322 0 681000 -394.87322 -394.87322 -1.2485258e-05 -7.7669899e-06 2.4545636e-05 -5.4234421e-05 -394.87322 0 681100 -394.87322 -394.87322 -1.1457326e-06 -1.362024e-05 7.6777445e-06 2.5052979e-06 -394.87322 0 681200 -394.87322 -394.87322 -3.026888e-09 2.2730619e-08 -3.9789043e-08 7.9777597e-09 -394.87322 0 681266 -394.87322 -394.87322 4.1618545e-10 1.8064801e-09 -4.3872761e-10 -1.1919613e-10 -394.87322 0 Loop time of 1.48061 on 1 procs for 1186 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.873149433 -394.873216952 -394.873216952 Force two-norm initial, final = 0.141169 2.4959e-12 Force max component initial, final = 0.132024 2.17211e-12 Final line search alpha, max atom move = 1 2.17211e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3181 | 1.3181 | 1.3181 | 0.0 | 89.02 Neigh | 0.010155 | 0.010155 | 0.010155 | 0.0 | 0.69 Comm | 0.032202 | 0.032202 | 0.032202 | 0.0 | 2.17 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.02 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.09 Other | | 0.1186 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 681266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681266 -394.88614 -394.88614 24.672183 -25.605285 59.289039 40.332796 -394.88614 0 681300 -394.88622 -394.88622 1.7021579 3.793266 -0.65061483 1.9638225 -394.88622 0 681400 -394.88623 -394.88623 -0.11077752 -0.62801449 -0.20510526 0.5007872 -394.88623 0 681500 -394.88623 -394.88623 -0.10285147 -0.18166069 -0.01891266 -0.10798107 -394.88623 0 681600 -394.88623 -394.88623 -0.010097038 0.00058487224 -0.023149506 -0.0077264806 -394.88623 0 681700 -394.88623 -394.88623 -0.0028048577 0.0019149654 -0.0041353509 -0.0061941875 -394.88623 0 681800 -394.88623 -394.88623 -1.6043032e-05 -1.9845197e-06 -2.9591546e-06 -4.3185421e-05 -394.88623 0 681900 -394.88623 -394.88623 -0.00011040701 -0.0001539833 -0.0001188023 -5.8435438e-05 -394.88623 0 682000 -394.88623 -394.88623 6.9368225e-07 2.1364023e-07 1.2283188e-06 6.3908772e-07 -394.88623 0 682100 -394.88623 -394.88623 4.4297848e-09 2.3851212e-09 3.0003598e-09 7.9038733e-09 -394.88623 0 682133 -394.88623 -394.88623 5.1423475e-09 3.9751271e-09 3.970843e-09 7.4810723e-09 -394.88623 0 Loop time of 1.11242 on 1 procs for 867 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.886135271 -394.886226331 -394.886226331 Force two-norm initial, final = 0.0969935 1.16194e-11 Force max component initial, final = 0.0712864 8.99472e-12 Final line search alpha, max atom move = 1 8.99472e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96284 | 0.96284 | 0.96284 | 0.0 | 86.55 Neigh | 0.0037043 | 0.0037043 | 0.0037043 | 0.0 | 0.33 Comm | 0.024195 | 0.024195 | 0.024195 | 0.0 | 2.18 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.09 Other | | 0.1205 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 682133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682133 -394.90868 -394.90868 4.1768192 -47.560974 84.588051 -24.49662 -394.90868 0 682200 -394.9089 -394.9089 1.4445184 1.4485075 1.4657292 1.4193185 -394.9089 0 682300 -394.9089 -394.9089 0.48147821 0.32156948 1.2561308 -0.13326563 -394.9089 0 682400 -394.9089 -394.9089 -0.019206568 0.0072981737 -0.072290754 0.0073728762 -394.9089 0 682416 -394.9089 -394.9089 0.036250562 0.056995674 -0.0016362118 0.053392226 -394.9089 0 Loop time of 0.351798 on 1 procs for 283 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.908681174 -394.90889638 -394.90889638 Force two-norm initial, final = 0.129008 0.000112964 Force max component initial, final = 0.101706 6.8536e-05 Final line search alpha, max atom move = 1 6.8536e-05 Iterations, force evaluations = 283 566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27018 | 0.27018 | 0.27018 | 0.0 | 76.80 Neigh | 0.047171 | 0.047171 | 0.047171 | 0.0 | 13.41 Comm | 0.0082273 | 0.0082273 | 0.0082273 | 0.0 | 2.34 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.09 Other | | 0.02582 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 682416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682416 -394.93734 -394.93734 -4.7001519 -47.620089 114.40235 -80.882714 -394.93734 0 682500 -394.93772 -394.93772 -0.8949824 -4.1323486 -5.4901964 6.9375978 -394.93772 0 682600 -394.93772 -394.93772 1.0882421 0.79633056 0.91582612 1.5525695 -394.93772 0 682700 -394.93772 -394.93772 0.3052319 0.31493263 0.39660519 0.20415787 -394.93772 0 682800 -394.93772 -394.93772 -0.0056820779 0.0036652193 -0.013885726 -0.0068257265 -394.93772 0 682900 -394.93772 -394.93772 0.002063425 -0.005401926 0.00051352386 0.011078677 -394.93772 0 683000 -394.93772 -394.93772 -0.021007859 -0.030515722 -0.016969845 -0.015538012 -394.93772 0 683100 -394.93772 -394.93772 -0.0036333942 -0.0096265426 0.00095240214 -0.0022260421 -394.93772 0 683200 -394.93772 -394.93772 -3.6480726e-05 -4.6332961e-05 -5.4274686e-05 -8.8345301e-06 -394.93772 0 683300 -394.93772 -394.93772 -2.3776698e-08 -2.7757447e-08 -1.7670324e-08 -2.5902325e-08 -394.93772 0 683400 -394.93772 -394.93772 4.5025667e-08 5.7954511e-08 5.5350081e-08 2.1772408e-08 -394.93772 0 683500 -394.93772 -394.93772 -6.1848198e-09 -4.5260412e-09 -1.0955949e-08 -3.0724693e-09 -394.93772 0 683507 -394.93772 -394.93772 -7.5986228e-11 2.0673513e-09 -2.8806474e-09 5.853374e-10 -394.93772 0 Loop time of 1.43584 on 1 procs for 1091 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.937336797 -394.937722136 -394.937722136 Force two-norm initial, final = 0.187055 6.82024e-12 Force max component initial, final = 0.13755 3.46268e-12 Final line search alpha, max atom move = 1 3.46268e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2343 | 1.2343 | 1.2343 | 0.0 | 85.96 Neigh | 0.014014 | 0.014014 | 0.014014 | 0.0 | 0.98 Comm | 0.053439 | 0.053439 | 0.053439 | 0.0 | 3.72 Output | 0.00023961 | 0.00023961 | 0.00023961 | 0.0 | 0.02 Modify | 0.001102 | 0.001102 | 0.001102 | 0.0 | 0.08 Other | | 0.1328 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 31 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 : 683507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683507 -394.96898 -394.96898 -28.149231 -48.446898 119.73477 -155.73556 -394.96898 0 683600 -394.96975 -394.96975 -0.81426215 0.21116022 0.94142322 -3.5953699 -394.96975 0 683700 -394.96975 -394.96975 0.39380687 0.06807496 1.325087 -0.21174132 -394.96975 0 683800 -394.96975 -394.96975 -0.77037697 -0.56180794 -0.66358235 -1.0857406 -394.96975 0 683900 -394.96975 -394.96975 -0.034109249 -0.042762727 -0.018185404 -0.041379616 -394.96975 0 684000 -394.96975 -394.96975 -0.012829801 -0.014860545 -0.0056758779 -0.017952981 -394.96975 0 684100 -394.96975 -394.96975 -0.010106408 -0.00092671755 -0.013540561 -0.015851946 -394.96975 0 684110 -394.96975 -394.96975 -0.039839914 -0.031121948 -0.068269731 -0.020128061 -394.96975 0 Loop time of 1.14313 on 1 procs for 603 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.968982555 -394.969754379 -394.969754379 Force two-norm initial, final = 0.254476 9.66601e-05 Force max component initial, final = 0.187237 8.20521e-05 Final line search alpha, max atom move = 1 8.20521e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94436 | 0.94436 | 0.94436 | 0.0 | 82.61 Neigh | 0.051424 | 0.051424 | 0.051424 | 0.0 | 4.50 Comm | 0.040163 | 0.040163 | 0.040163 | 0.0 | 3.51 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.016237 | 0.016237 | 0.016237 | 0.0 | 1.42 Other | | 0.09083 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 684110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684110 -395.00304 -395.00304 -83.307542 -66.534988 89.67105 -273.05869 -395.00304 0 684200 -395.00483 -395.00483 -14.769886 3.0244744 -29.325381 -18.00875 -395.00483 0 684300 -395.00485 -395.00485 0.56908005 3.9224839 -1.799808 -0.41543574 -395.00485 0 684400 -395.00485 -395.00485 -0.62337869 -0.74793029 0.50347555 -1.6256813 -395.00485 0 684500 -395.00485 -395.00485 -0.19506627 -0.29178786 -0.1797523 -0.11365866 -395.00485 0 684600 -395.00485 -395.00485 0.04127164 0.045524756 0.060701948 0.017588217 -395.00485 0 684700 -395.00485 -395.00485 0.0021588295 0.0043387383 0.00084521435 0.0012925358 -395.00485 0 684800 -395.00485 -395.00485 0.00064447767 4.9969165e-05 0.00069640045 0.0011870634 -395.00485 0 684900 -395.00485 -395.00485 -7.2561812e-05 2.196179e-05 -0.00016599415 -7.365308e-05 -395.00485 0 685000 -395.00485 -395.00485 -1.7198864e-07 9.8061701e-07 -1.7977982e-06 3.0121528e-07 -395.00485 0 685100 -395.00485 -395.00485 1.0241829e-08 2.7863439e-08 3.7552517e-09 -8.9320362e-10 -395.00485 0 685178 -395.00485 -395.00485 1.1984077e-10 -3.7500264e-11 6.3980375e-10 -2.4278117e-10 -395.00485 0 Loop time of 1.78516 on 1 procs for 1068 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.003035217 -395.004853911 -395.004853911 Force two-norm initial, final = 0.370202 1.67675e-12 Force max component initial, final = 0.328255 7.68776e-13 Final line search alpha, max atom move = 1 7.68776e-13 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 84.31 Neigh | 0.10871 | 0.10871 | 0.10871 | 0.0 | 6.09 Comm | 0.046569 | 0.046569 | 0.046569 | 0.0 | 2.61 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.06 Other | | 0.1235 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 685178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685178 -395.0405 -395.0405 -99.474898 -36.55267 38.770902 -300.64293 -395.0405 0 685200 -395.04201 -395.04201 25.030977 28.100977 19.919206 27.072748 -395.04201 0 685300 -395.04226 -395.04226 4.1965679 20.036562 -2.191432 -5.2554259 -395.04226 0 685400 -395.04227 -395.04227 -1.5874608 -2.6518124 -1.7213173 -0.38925259 -395.04227 0 685500 -395.04227 -395.04227 -1.4976149 -1.3688033 -2.627743 -0.49629846 -395.04227 0 685600 -395.04227 -395.04227 -0.36929075 -0.41023778 -0.45167109 -0.24596337 -395.04227 0 685700 -395.04227 -395.04227 -0.017044891 -0.01468723 -0.016353225 -0.02009422 -395.04227 0 685800 -395.04227 -395.04227 -0.0040848762 -0.00013278396 -0.012846356 0.00072451177 -395.04227 0 685900 -395.04227 -395.04227 0.0072167731 0.01007366 0.0062458338 0.005330825 -395.04227 0 686000 -395.04227 -395.04227 6.7139909e-07 -4.7249629e-06 1.9330143e-06 4.8061459e-06 -395.04227 0 686100 -395.04227 -395.04227 -1.2770051e-06 -1.4591873e-06 -1.2660501e-06 -1.1057779e-06 -395.04227 0 686200 -395.04227 -395.04227 -8.7786052e-09 9.6603302e-08 -9.7127221e-08 -2.5811897e-08 -395.04227 0 686300 -395.04227 -395.04227 4.393864e-10 1.4043585e-09 -2.9087404e-10 2.0467476e-10 -395.04227 0 686310 -395.04227 -395.04227 -8.2577797e-10 -2.2548252e-09 1.1071813e-09 -1.32969e-09 -395.04227 0 Loop time of 1.42045 on 1 procs for 1132 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.040498504 -395.042274383 -395.042274383 Force two-norm initial, final = 0.382639 3.9986e-12 Force max component initial, final = 0.361332 2.70927e-12 Final line search alpha, max atom move = 1 2.70927e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.234 | 1.234 | 1.234 | 0.0 | 86.87 Neigh | 0.038619 | 0.038619 | 0.038619 | 0.0 | 2.72 Comm | 0.033259 | 0.033259 | 0.033259 | 0.0 | 2.34 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.08 Other | | 0.1131 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 686310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686310 -395.07402 -395.07402 -62.608433 46.247359 -11.954552 -222.11811 -395.07402 0 686400 -395.07487 -395.07487 -1.0102761 1.3261485 -2.8991404 -1.4578363 -395.07487 0 686500 -395.07489 -395.07489 0.23195074 -0.087409782 0.66830188 0.11496011 -395.07489 0 686600 -395.07489 -395.07489 0.25952481 0.51215323 -0.037805888 0.30422708 -395.07489 0 686700 -395.07489 -395.07489 -0.035376403 -0.021522584 0.053124964 -0.13773159 -395.07489 0 686800 -395.07489 -395.07489 -0.002252046 -0.025169206 0.013430494 0.0049825742 -395.07489 0 686900 -395.07489 -395.07489 0.015750287 0.023801744 -0.027868198 0.051317317 -395.07489 0 687000 -395.07489 -395.07489 0.0066375014 0.00085948329 0.013869723 0.0051832983 -395.07489 0 687100 -395.07489 -395.07489 5.8055828e-05 -0.00028792505 5.2993201e-05 0.00040909934 -395.07489 0 687200 -395.07489 -395.07489 3.4510356e-05 -9.4366137e-06 2.3156517e-05 8.9811166e-05 -395.07489 0 687300 -395.07489 -395.07489 7.3562308e-08 9.3522284e-07 3.4915355e-07 -1.0636895e-06 -395.07489 0 687400 -395.07489 -395.07489 1.8724132e-09 1.5175789e-08 -2.7627864e-08 1.8069315e-08 -395.07489 0 687424 -395.07489 -395.07489 1.4153724e-08 1.0218571e-08 1.9490795e-08 1.2751804e-08 -395.07489 0 Loop time of 1.82323 on 1 procs for 1114 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074020881 -395.074887291 -395.074887291 Force two-norm initial, final = 0.283482 3.10014e-11 Force max component initial, final = 0.266895 2.34168e-11 Final line search alpha, max atom move = 1 2.34168e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5781 | 1.5781 | 1.5781 | 0.0 | 86.55 Neigh | 0.030967 | 0.030967 | 0.030967 | 0.0 | 1.70 Comm | 0.045287 | 0.045287 | 0.045287 | 0.0 | 2.48 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011761 | 0.0011761 | 0.0011761 | 0.0 | 0.06 Other | | 0.1675 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 687424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687424 -395.09688 -395.09688 -14.571681 158.42637 -47.127549 -155.01386 -395.09688 0 687500 -395.09731 -395.09731 -17.734674 -22.355855 -10.261816 -20.586351 -395.09731 0 687600 -395.09731 -395.09731 -0.032285607 -0.15214928 0.067070115 -0.011777657 -395.09731 0 687700 -395.09731 -395.09731 0.1463939 0.21261262 0.17688252 0.049686549 -395.09731 0 687800 -395.09731 -395.09731 -0.0099194575 0.0076389108 -0.022744553 -0.01465273 -395.09731 0 687900 -395.09731 -395.09731 -0.027829518 -0.053380106 -0.006218402 -0.023890045 -395.09731 0 688000 -395.09731 -395.09731 -0.00087995102 -0.00044223229 -0.0008870067 -0.0013106141 -395.09731 0 688100 -395.09731 -395.09731 -0.0038282976 -0.0028003577 -0.0098318853 0.0011473502 -395.09731 0 688200 -395.09731 -395.09731 -3.2423516e-05 -3.3197838e-05 -4.187868e-05 -2.2194031e-05 -395.09731 0 688300 -395.09731 -395.09731 1.2519155e-07 1.4107916e-07 1.4846632e-07 8.6029176e-08 -395.09731 0 688400 -395.09731 -395.09731 -4.4592997e-08 -4.4171454e-08 5.9290934e-08 -1.4889847e-07 -395.09731 0 688424 -395.09731 -395.09731 -1.6258356e-09 8.1384131e-09 -4.5613333e-10 -1.2559787e-08 -395.09731 0 Loop time of 1.6952 on 1 procs for 1000 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.096879232 -395.097312709 -395.097312709 Force two-norm initial, final = 0.276644 1.90663e-11 Force max component initial, final = 0.190336 1.5092e-11 Final line search alpha, max atom move = 1 1.5092e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4818 | 1.4818 | 1.4818 | 0.0 | 87.41 Neigh | 0.032398 | 0.032398 | 0.032398 | 0.0 | 1.91 Comm | 0.035414 | 0.035414 | 0.035414 | 0.0 | 2.09 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.07 Other | | 0.1442 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 688424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688424 -395.10832 -395.10832 28.603457 232.30016 -53.680572 -92.809211 -395.10832 0 688500 -395.1085 -395.1085 1.1171931 1.0708488 1.0606228 1.2201078 -395.1085 0 688600 -395.1085 -395.1085 -0.13142031 -0.086516149 -0.27587086 -0.031873925 -395.1085 0 688700 -395.1085 -395.1085 -0.038121318 -0.099201628 -0.037497355 0.022335031 -395.1085 0 688736 -395.1085 -395.1085 0.031490212 -0.036428916 0.058638398 0.072261153 -395.1085 0 Loop time of 0.596556 on 1 procs for 312 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108317181 -395.108502424 -395.108502424 Force two-norm initial, final = 0.308313 0.000123784 Force max component initial, final = 0.279069 8.68252e-05 Final line search alpha, max atom move = 1 8.68252e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48754 | 0.48754 | 0.48754 | 0.0 | 81.73 Neigh | 0.040764 | 0.040764 | 0.040764 | 0.0 | 6.83 Comm | 0.027648 | 0.027648 | 0.027648 | 0.0 | 4.63 Output | 5.126e-05 | 5.126e-05 | 5.126e-05 | 0.0 | 0.01 Modify | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.05 Other | | 0.04027 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 688736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688736 -395.11195 -395.11195 30.565122 184.68912 -49.126902 -43.866852 -395.11195 0 688800 -395.112 -395.112 -0.53799659 -0.44314866 -0.62866911 -0.54217199 -395.112 0 688900 -395.112 -395.112 0.15707282 0.32097391 0.030819782 0.11942478 -395.112 0 689000 -395.112 -395.112 -0.11035585 -0.20255709 -0.064187147 -0.064323314 -395.112 0 689100 -395.112 -395.112 -0.04782553 0.1385294 -0.22075941 -0.06124659 -395.112 0 689200 -395.112 -395.112 0.13511531 0.15369287 0.114853 0.13680005 -395.112 0 689296 -395.112 -395.112 -0.0058782249 0.012619035 -0.022792155 -0.0074615543 -395.112 0 Loop time of 0.993713 on 1 procs for 560 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111947408 -395.112003439 -395.112003439 Force two-norm initial, final = 0.235671 3.36337e-05 Force max component initial, final = 0.221871 2.73855e-05 Final line search alpha, max atom move = 1 2.73855e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.873 | 0.873 | 0.873 | 0.0 | 87.85 Neigh | 0.0059414 | 0.0059414 | 0.0059414 | 0.0 | 0.60 Comm | 0.029678 | 0.029678 | 0.029678 | 0.0 | 2.99 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.05 Other | | 0.08446 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 689296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689296 -395.11132 -395.11132 20.294727 95.667968 -43.575531 8.7917441 -395.11132 0 689300 -395.11133 -395.11133 -10.037773 17.54355 -30.41388 -17.242988 -395.11133 0 689400 -395.11137 -395.11137 1.7325287 1.0991993 1.2314701 2.8669169 -395.11137 0 689500 -395.11137 -395.11137 0.63591309 0.31055079 0.39036699 1.2068215 -395.11137 0 689600 -395.11137 -395.11137 0.42977873 0.17911255 0.23961664 0.870607 -395.11137 0 689700 -395.11137 -395.11137 0.01260204 0.09195102 -0.030659161 -0.023485741 -395.11137 0 689800 -395.11137 -395.11137 -0.36510501 -0.27248427 -0.44204718 -0.38078358 -395.11137 0 689900 -395.11137 -395.11137 0.00065513139 0.0026846395 0.0026856455 -0.0034048908 -395.11137 0 690000 -395.11137 -395.11137 -0.023543805 -0.030187279 -0.03096219 -0.0094819448 -395.11137 0 690100 -395.11137 -395.11137 1.3595216e-06 1.1500489e-05 -8.3682509e-05 7.6260585e-05 -395.11137 0 690200 -395.11137 -395.11137 3.6992929e-07 3.1891446e-07 3.5839733e-07 4.3247607e-07 -395.11137 0 690300 -395.11137 -395.11137 -3.2344366e-09 -1.6931019e-09 -3.1924197e-09 -4.8177882e-09 -395.11137 0 690395 -395.11137 -395.11137 3.6238755e-09 4.0671474e-10 3.6449689e-10 1.0100415e-08 -395.11137 0 Loop time of 1.05444 on 1 procs for 1099 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111321164 -395.111371178 -395.111371178 Force two-norm initial, final = 0.128259 1.31119e-11 Force max component initial, final = 0.114932 1.21349e-11 Final line search alpha, max atom move = 1 1.21349e-11 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94196 | 0.94196 | 0.94196 | 0.0 | 89.33 Neigh | 0.002162 | 0.002162 | 0.002162 | 0.0 | 0.21 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 2.49 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00099921 | 0.00099921 | 0.00099921 | 0.0 | 0.09 Other | | 0.08281 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 690395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690395 -395.10672 -395.10672 5.6464775 -1.7189216 -35.541 54.199354 -395.10672 0 690400 -395.10686 -395.10686 5.678391 16.348368 9.7968453 -9.1100403 -395.10686 0 690500 -395.10689 -395.10689 -2.7739534 -5.6632828 -0.88169535 -1.7768821 -395.10689 0 690600 -395.10689 -395.10689 -0.38160301 -0.42933684 -0.41964819 -0.29582401 -395.10689 0 690700 -395.10689 -395.10689 0.061235804 0.066315714 0.057534477 0.05985722 -395.10689 0 690800 -395.10689 -395.10689 0.0062457061 0.0064228656 0.0066048995 0.0057093531 -395.10689 0 690900 -395.10689 -395.10689 7.2724181e-05 6.893432e-05 0.00010000486 4.9233363e-05 -395.10689 0 691000 -395.10689 -395.10689 2.9730159e-06 4.2079734e-06 2.8342914e-06 1.8767829e-06 -395.10689 0 691100 -395.10689 -395.10689 7.6175712e-08 -3.9377635e-08 2.0070966e-07 6.7195113e-08 -395.10689 0 691200 -395.10689 -395.10689 -3.42187e-09 4.6838597e-09 -3.7343676e-09 -1.1215102e-08 -395.10689 0 691300 -395.10689 -395.10689 5.7340549e-10 -3.2152343e-09 -7.1615681e-10 5.6516076e-09 -395.10689 0 691310 -395.10689 -395.10689 -1.9288922e-09 -1.9996079e-09 -1.5101776e-09 -2.2768911e-09 -395.10689 0 Loop time of 1.10371 on 1 procs for 915 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.106724049 -395.106893373 -395.106893373 Force two-norm initial, final = 0.0872082 4.34955e-12 Force max component initial, final = 0.0651162 2.73539e-12 Final line search alpha, max atom move = 1 2.73539e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98495 | 0.98495 | 0.98495 | 0.0 | 89.24 Neigh | 0.01137 | 0.01137 | 0.01137 | 0.0 | 1.03 Comm | 0.023016 | 0.023016 | 0.023016 | 0.0 | 2.09 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.02 Modify | 0.00087261 | 0.00087261 | 0.00087261 | 0.0 | 0.08 Other | | 0.08331 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 691310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691310 -395.09455 -395.09455 -22.672045 -113.51703 -30.205596 75.706487 -395.09455 0 691400 -395.09482 -395.09482 0.52173885 0.17417331 0.76584174 0.62520149 -395.09482 0 691500 -395.09482 -395.09482 0.28812522 0.37155094 0.3140399 0.17878483 -395.09482 0 691600 -395.09482 -395.09482 -0.035928689 0.038990663 -0.17285082 0.026074089 -395.09482 0 691700 -395.09482 -395.09482 -0.010731087 -0.00022870852 -0.0042345517 -0.027730002 -395.09482 0 691800 -395.09482 -395.09482 -8.8786356e-06 -6.7798838e-06 -3.9880766e-05 2.0024743e-05 -395.09482 0 691900 -395.09482 -395.09482 1.053409e-07 -1.5160835e-06 1.9793644e-06 -1.4725814e-07 -395.09482 0 692000 -395.09482 -395.09482 2.9183561e-09 4.0538708e-09 4.0181617e-09 6.8303579e-10 -395.09482 0 692020 -395.09482 -395.09482 2.5295633e-09 3.3868082e-09 1.1472942e-09 3.0545875e-09 -395.09482 0 Loop time of 0.96796 on 1 procs for 710 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.094545112 -395.094823975 -395.094823975 Force two-norm initial, final = 0.175684 6.5438e-12 Force max component initial, final = 0.136387 4.06981e-12 Final line search alpha, max atom move = 1 4.06981e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82276 | 0.82276 | 0.82276 | 0.0 | 85.00 Neigh | 0.011179 | 0.011179 | 0.011179 | 0.0 | 1.15 Comm | 0.035091 | 0.035091 | 0.035091 | 0.0 | 3.63 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.07 Other | | 0.0981 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 692020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692020 -395.07005 -395.07005 -58.09836 -220.35398 -43.465755 89.524657 -395.07005 0 692100 -395.07042 -395.07042 2.6635385 4.131874 0.98280566 2.8759359 -395.07042 0 692200 -395.07042 -395.07042 0.3088106 0.34714876 0.5475895 0.031693533 -395.07042 0 692300 -395.07042 -395.07042 -0.25961208 -0.26882898 -0.19618651 -0.31382076 -395.07042 0 692400 -395.07042 -395.07042 -0.04567476 -0.063349893 -0.04681551 -0.026858876 -395.07042 0 692500 -395.07042 -395.07042 -4.714551e-05 -0.00014845316 -5.6634679e-05 6.3651312e-05 -395.07042 0 692594 -395.07042 -395.07042 -7.6771088e-05 0.0001553214 -0.00011652466 -0.00026911001 -395.07042 0 Loop time of 0.551162 on 1 procs for 574 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07004601 -395.070423746 -395.070423746 Force two-norm initial, final = 0.29657 4.74883e-07 Force max component initial, final = 0.264746 3.23244e-07 Final line search alpha, max atom move = 1 3.23244e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48506 | 0.48506 | 0.48506 | 0.0 | 88.01 Neigh | 0.010431 | 0.010431 | 0.010431 | 0.0 | 1.89 Comm | 0.014043 | 0.014043 | 0.014043 | 0.0 | 2.55 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.02 Modify | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.09 Other | | 0.04099 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 692594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692594 -395.03259 -395.03259 -18.225398 -173.23794 -58.930015 177.49176 -395.03259 0 692600 -395.03327 -395.03327 -5.3392966 -84.257961 5.24103 62.999041 -395.03327 0 692700 -395.03345 -395.03345 -1.2227998 -2.511739 0.25622048 -1.4128808 -395.03345 0 692800 -395.03345 -395.03345 -0.94882678 -1.0942596 -1.003273 -0.74894775 -395.03345 0 692900 -395.03345 -395.03345 0.34071893 0.28986825 0.37843027 0.35385827 -395.03345 0 693000 -395.03345 -395.03345 0.0085955177 0.088480405 -0.023517711 -0.03917614 -395.03345 0 693100 -395.03345 -395.03345 -0.004807419 -0.0032076161 -0.0079155109 -0.00329913 -395.03345 0 693200 -395.03345 -395.03345 -0.00012272807 -8.3629182e-05 -0.00019237391 -9.2181128e-05 -395.03345 0 693300 -395.03345 -395.03345 0.00014556238 0.00014709831 0.00014711337 0.00014247546 -395.03345 0 693400 -395.03345 -395.03345 2.9526505e-07 2.8232754e-07 1.0465333e-07 4.9881427e-07 -395.03345 0 693497 -395.03345 -395.03345 -7.6712491e-09 -4.4461647e-09 -6.6064967e-09 -1.1961086e-08 -395.03345 0 Loop time of 1.74315 on 1 procs for 903 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.032593324 -395.033453679 -395.033453679 Force two-norm initial, final = 0.319009 2.17103e-11 Force max component initial, final = 0.213235 1.43664e-11 Final line search alpha, max atom move = 1 1.43664e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5491 | 1.5491 | 1.5491 | 0.0 | 88.87 Neigh | 0.035988 | 0.035988 | 0.035988 | 0.0 | 2.06 Comm | 0.024777 | 0.024777 | 0.024777 | 0.0 | 1.42 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.05 Other | | 0.1322 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 48 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 : 693497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693497 -394.99745 -394.99745 28.981369 38.816087 -132.92379 181.05181 -394.99745 0 693500 -394.99751 -394.99751 37.875729 3.8364019 -3.0829945 112.87378 -394.99751 0 693600 -394.99787 -394.99787 -2.4052124 -1.5339605 -2.1566246 -3.5250522 -394.99787 0 693700 -394.99787 -394.99787 -0.35705064 -0.36541609 0.16813542 -0.87387124 -394.99787 0 693800 -394.99787 -394.99787 -0.038089525 0.015283442 -0.08127885 -0.048273168 -394.99787 0 693900 -394.99787 -394.99787 -0.22817198 -0.13150707 -0.17582376 -0.37718509 -394.99787 0 694000 -394.99787 -394.99787 -0.024899954 0.018727536 -0.016186257 -0.077241142 -394.99787 0 694100 -394.99787 -394.99787 -0.0029307955 -0.0050811047 -0.0018168921 -0.0018943897 -394.99787 0 694200 -394.99787 -394.99787 -1.4696875e-05 -8.4910721e-05 -0.00047595992 0.00051678002 -394.99787 0 694278 -394.99787 -394.99787 -3.5635807e-05 0.0001665997 -7.432587e-05 -0.00019918125 -394.99787 0 Loop time of 1.46206 on 1 procs for 781 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.997447361 -394.997872561 -394.997872561 Force two-norm initial, final = 0.278754 3.44504e-07 Force max component initial, final = 0.217514 2.39259e-07 Final line search alpha, max atom move = 1 2.39259e-07 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 88.12 Neigh | 0.010932 | 0.010932 | 0.010932 | 0.0 | 0.75 Comm | 0.044294 | 0.044294 | 0.044294 | 0.0 | 3.03 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.06 Other | | 0.1174 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 694278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694278 -394.94972 -394.94972 92.032086 -44.608262 -35.087232 355.79175 -394.94972 0 694300 -394.95214 -394.95214 17.830069 36.695733 19.502746 -2.7082723 -394.95214 0 694400 -394.9524 -394.9524 3.0875336 2.6540956 6.7322525 -0.12374725 -394.9524 0 694500 -394.95241 -394.95241 0.34334672 0.62902196 -0.093943798 0.49496199 -394.95241 0 694600 -394.95241 -394.95241 0.047933303 0.23797538 0.41164702 -0.50582249 -394.95241 0 694700 -394.95241 -394.95241 -0.3317038 -0.79761279 0.081425276 -0.2789239 -394.95241 0 694800 -394.95241 -394.95241 -0.069251543 0.075897671 0.018056274 -0.30170857 -394.95241 0 694900 -394.95241 -394.95241 0.014486466 0.036731231 -0.085802159 0.092530327 -394.95241 0 695000 -394.95241 -394.95241 -0.051229193 -0.045323925 -0.057154677 -0.051208978 -394.95241 0 695100 -394.95241 -394.95241 0.00017650459 0.00050879774 0.0015771871 -0.001556471 -394.95241 0 695200 -394.95241 -394.95241 5.2883634e-07 3.4518868e-05 6.6624113e-05 -9.9556472e-05 -394.95241 0 695300 -394.95241 -394.95241 3.6233412e-05 4.554237e-05 7.8055845e-05 -1.4897979e-05 -394.95241 0 695399 -394.95241 -394.95241 -3.7741172e-08 1.0022773e-06 7.0720784e-07 -1.8227086e-06 -394.95241 0 Loop time of 1.54959 on 1 procs for 1121 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.949717441 -394.952410976 -394.952410976 Force two-norm initial, final = 0.457654 2.64846e-09 Force max component initial, final = 0.427475 2.18958e-09 Final line search alpha, max atom move = 1 2.18958e-09 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3593 | 1.3593 | 1.3593 | 0.0 | 87.72 Neigh | 0.033993 | 0.033993 | 0.033993 | 0.0 | 2.19 Comm | 0.041074 | 0.041074 | 0.041074 | 0.0 | 2.65 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0012066 | 0.0012066 | 0.0012066 | 0.0 | 0.08 Other | | 0.1138 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 695399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695399 -394.90726 -394.90726 106.87867 -2.046413 -27.147081 349.8295 -394.90726 0 695400 -394.90734 -394.90734 -150.04504 -186.54231 -189.00507 -74.587751 -394.90734 0 695500 -394.90959 -394.90959 -8.6545987 -6.0187521 -15.638496 -4.3065484 -394.90959 0 695600 -394.9096 -394.9096 0.52511279 0.96095838 -0.24884272 0.86322271 -394.9096 0 695700 -394.9096 -394.9096 0.54278129 -0.45079625 0.6504356 1.4287045 -394.9096 0 695800 -394.9096 -394.9096 -0.012790601 -0.015659564 -0.12984095 0.10712871 -394.9096 0 695900 -394.9096 -394.9096 0.028319029 0.016166233 0.037023881 0.031766973 -394.9096 0 696000 -394.9096 -394.9096 -0.00022384682 -0.017387215 0.0081347467 0.0085809283 -394.9096 0 696100 -394.9096 -394.9096 0.003679632 0.00485059 0.001233773 0.0049545329 -394.9096 0 696200 -394.9096 -394.9096 0.00039794526 0.00059620373 0.00023025056 0.00036738149 -394.9096 0 696300 -394.9096 -394.9096 7.1339673e-07 1.3252105e-06 4.0795615e-07 4.0702353e-07 -394.9096 0 696400 -394.9096 -394.9096 2.1056085e-08 2.4281973e-08 2.0713118e-08 1.8173164e-08 -394.9096 0 696500 -394.9096 -394.9096 -7.8166939e-10 3.951041e-10 -5.2837932e-10 -2.2117329e-09 -394.9096 0 696531 -394.9096 -394.9096 -7.4252811e-10 -3.0102336e-10 -1.6154703e-10 -1.7650139e-09 -394.9096 0 Loop time of 1.39318 on 1 procs for 1132 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.907259954 -394.909603685 -394.909603685 Force two-norm initial, final = 0.444487 2.40544e-12 Force max component initial, final = 0.420402 2.12082e-12 Final line search alpha, max atom move = 1 2.12082e-12 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1788 | 1.1788 | 1.1788 | 0.0 | 84.61 Neigh | 0.041504 | 0.041504 | 0.041504 | 0.0 | 2.98 Comm | 0.034122 | 0.034122 | 0.034122 | 0.0 | 2.45 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.02 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.09 Other | | 0.1373 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696531 -394.86715 -394.86715 96.713245 0.17271335 -26.018573 315.9856 -394.86715 0 696600 -394.86887 -394.86887 5.8133787 13.944799 7.6793081 -4.1839714 -394.86887 0 696700 -394.86888 -394.86888 -0.29849665 -0.010714629 -0.29954931 -0.58522602 -394.86888 0 696800 -394.86888 -394.86888 -0.15598158 -0.40566101 0.12410672 -0.18639045 -394.86888 0 696900 -394.86888 -394.86888 0.019388622 0.0132778 0.020625114 0.024262952 -394.86888 0 697000 -394.86888 -394.86888 -0.0035197405 -0.0049230026 -0.0013076391 -0.0043285799 -394.86888 0 697100 -394.86888 -394.86888 -0.0016771549 -0.0035072015 -0.0010870005 -0.00043726268 -394.86888 0 697200 -394.86888 -394.86888 -0.0018494576 -0.0028965496 -0.001613615 -0.0010382081 -394.86888 0 697243 -394.86888 -394.86888 -2.9487826e-05 -0.00019511284 3.0208187e-05 7.6441171e-05 -394.86888 0 Loop time of 0.878078 on 1 procs for 712 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867150107 -394.868884473 -394.868884473 Force two-norm initial, final = 0.399511 1.47199e-06 Force max component initial, final = 0.379812 4.0445e-07 Final line search alpha, max atom move = 1 4.0445e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74995 | 0.74995 | 0.74995 | 0.0 | 85.41 Neigh | 0.02674 | 0.02674 | 0.02674 | 0.0 | 3.05 Comm | 0.020652 | 0.020652 | 0.020652 | 0.0 | 2.35 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.09 Other | | 0.07981 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 58 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 : 697243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697243 -394.82968 -394.82968 105.49791 23.243865 -19.686318 312.93619 -394.82968 0 697300 -394.83115 -394.83115 1.2326017 1.2558572 2.0144679 0.42748006 -394.83115 0 697400 -394.83118 -394.83118 -1.1320774 -1.3508057 -2.4035685 0.35814196 -394.83118 0 697500 -394.83118 -394.83118 -0.2692535 -0.01832891 0.066931987 -0.85636358 -394.83118 0 697600 -394.83118 -394.83118 -0.050299718 0.11338302 -0.014097417 -0.25018476 -394.83118 0 697700 -394.83118 -394.83118 0.046244118 0.052259939 0.059796128 0.026676287 -394.83118 0 697800 -394.83118 -394.83118 0.0025938776 0.0086390217 -0.00395829 0.0031009012 -394.83118 0 697900 -394.83118 -394.83118 3.3524641e-05 -8.6018555e-05 9.2508789e-05 9.4083688e-05 -394.83118 0 698000 -394.83118 -394.83118 3.7279255e-07 3.7796895e-07 4.2891275e-07 3.1149595e-07 -394.83118 0 698088 -394.83118 -394.83118 -7.9144398e-10 -5.4486057e-10 -5.464584e-10 -1.283013e-09 -394.83118 0 Loop time of 1.0906 on 1 procs for 845 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.829677041 -394.831182451 -394.831182451 Force two-norm initial, final = 0.393188 2.62285e-12 Force max component initial, final = 0.376217 1.54232e-12 Final line search alpha, max atom move = 1 1.54232e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92352 | 0.92352 | 0.92352 | 0.0 | 84.68 Neigh | 0.032094 | 0.032094 | 0.032094 | 0.0 | 2.94 Comm | 0.041631 | 0.041631 | 0.041631 | 0.0 | 3.82 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.08 Other | | 0.09227 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 68 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 : 698088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698088 -394.79705 -394.79705 117.03351 58.933409 -11.251597 303.41872 -394.79705 0 698100 -394.79809 -394.79809 -78.001407 -81.208955 -53.530175 -99.265091 -394.79809 0 698200 -394.79833 -394.79833 0.36523137 -0.12237257 0.86792357 0.3501431 -394.79833 0 698300 -394.79833 -394.79833 0.33959317 0.18851665 0.29460663 0.53565622 -394.79833 0 698400 -394.79833 -394.79833 0.48568785 0.31966439 0.33804892 0.79935025 -394.79833 0 698500 -394.79833 -394.79833 0.062687578 0.12187178 0.12477342 -0.058582471 -394.79833 0 698600 -394.79833 -394.79833 0.0015036055 0.0026355847 0.00065228126 0.0012229506 -394.79833 0 698700 -394.79833 -394.79833 6.2349917e-05 8.3645683e-05 4.0418576e-05 6.2985492e-05 -394.79833 0 698800 -394.79833 -394.79833 2.865182e-09 -3.7115948e-10 1.9812006e-08 -1.0845301e-08 -394.79833 0 698900 -394.79833 -394.79833 3.7444765e-09 -5.5369917e-09 4.948996e-09 1.1821425e-08 -394.79833 0 699000 -394.79833 -394.79833 -1.7329404e-09 -1.1855638e-09 -8.2143855e-10 -3.1918188e-09 -394.79833 0 699051 -394.79833 -394.79833 -1.061205e-09 1.5647881e-11 -2.458159e-09 -7.4110375e-10 -394.79833 0 Loop time of 1.35444 on 1 procs for 963 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.797047915 -394.798333598 -394.798333598 Force two-norm initial, final = 0.384139 3.15697e-12 Force max component initial, final = 0.364847 2.9567e-12 Final line search alpha, max atom move = 1 2.9567e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0674 | 1.0674 | 1.0674 | 0.0 | 78.81 Neigh | 0.080267 | 0.080267 | 0.080267 | 0.0 | 5.93 Comm | 0.075753 | 0.075753 | 0.075753 | 0.0 | 5.59 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.01 Modify | 0.020558 | 0.020558 | 0.020558 | 0.0 | 1.52 Other | | 0.1102 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 699051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699051 -394.77122 -394.77122 119.94365 88.13682 -3.4108974 275.10503 -394.77122 0 699100 -394.77215 -394.77215 -2.2145911 16.23065 -29.812768 6.9383444 -394.77215 0 699200 -394.77219 -394.77219 -0.10054901 -4.1542354 1.4808291 2.3717593 -394.77219 0 699300 -394.77219 -394.77219 0.015095391 -0.032839678 0.13122668 -0.053100826 -394.77219 0 699400 -394.77219 -394.77219 -0.10881951 0.020928183 -0.21361601 -0.13377071 -394.77219 0 699500 -394.77219 -394.77219 0.0079160585 0.011116413 0.0052630207 0.0073687413 -394.77219 0 699600 -394.77219 -394.77219 0.005958848 0.019100905 -0.0037375884 0.0025132274 -394.77219 0 699700 -394.77219 -394.77219 0.0021173437 0.0036032045 0.0026598984 8.8928201e-05 -394.77219 0 699800 -394.77219 -394.77219 0.0030007635 0.003551457 0.0028526678 0.0025981656 -394.77219 0 699900 -394.77219 -394.77219 4.7252575e-06 1.7064542e-06 9.0348197e-07 1.1565836e-05 -394.77219 0 700000 -394.77219 -394.77219 1.3345068e-07 4.3232476e-07 -9.3073097e-08 6.1100366e-08 -394.77219 0 700100 -394.77219 -394.77219 2.4464091e-08 -7.0523041e-09 4.1469944e-08 3.8974632e-08 -394.77219 0 700200 -394.77219 -394.77219 -4.642218e-09 -3.3591976e-09 -7.1370553e-09 -3.4304013e-09 -394.77219 0 700300 -394.77219 -394.77219 -7.5122126e-10 -5.2095625e-11 -1.6422097e-09 -5.5935847e-10 -394.77219 0 700332 -394.77219 -394.77219 -5.7884668e-10 8.2603405e-10 -1.0133302e-09 -1.5492439e-09 -394.77219 0 Loop time of 2.19556 on 1 procs for 1281 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.771221204 -394.772185468 -394.772185468 Force two-norm initial, final = 0.356345 2.66717e-12 Force max component initial, final = 0.330871 1.86325e-12 Final line search alpha, max atom move = 1 1.86325e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9477 | 1.9477 | 1.9477 | 0.0 | 88.71 Neigh | 0.024829 | 0.024829 | 0.024829 | 0.0 | 1.13 Comm | 0.055539 | 0.055539 | 0.055539 | 0.0 | 2.53 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.01 Modify | 0.0013847 | 0.0013847 | 0.0013847 | 0.0 | 0.06 Other | | 0.1658 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 59 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 : 700332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700332 -394.75365 -394.75365 108.57325 96.42716 1.9365952 227.35599 -394.75365 0 700400 -394.75421 -394.75421 5.0243502 11.775977 1.0998571 2.197216 -394.75421 0 700500 -394.75422 -394.75422 0.38020944 0.34121545 0.37738162 0.42203126 -394.75422 0 700600 -394.75422 -394.75422 0.031281994 0.059753983 0.0050848625 0.029007137 -394.75422 0 700700 -394.75422 -394.75422 -0.0014562292 -0.00094993562 -0.0021022471 -0.001316505 -394.75422 0 700800 -394.75422 -394.75422 -0.00010231905 -5.9243243e-06 -8.2657123e-05 -0.0002183757 -394.75422 0 700900 -394.75422 -394.75422 -1.1702911e-07 4.0152335e-07 -3.1368e-07 -4.3893066e-07 -394.75422 0 701000 -394.75422 -394.75422 4.9175043e-08 -8.610971e-09 -8.0054087e-08 2.3619019e-07 -394.75422 0 701100 -394.75422 -394.75422 -1.0600952e-09 -2.8369192e-09 -1.4658728e-10 -1.9677919e-10 -394.75422 0 701146 -394.75422 -394.75422 -3.1252415e-09 -5.0556185e-10 -5.7680894e-09 -3.1020732e-09 -394.75422 0 Loop time of 0.829802 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.75365395 -394.754223856 -394.754223856 Force two-norm initial, final = 0.302344 8.59185e-12 Force max component initial, final = 0.273502 6.94079e-12 Final line search alpha, max atom move = 1 6.94079e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71008 | 0.71008 | 0.71008 | 0.0 | 85.57 Neigh | 0.025684 | 0.025684 | 0.025684 | 0.0 | 3.10 Comm | 0.023275 | 0.023275 | 0.023275 | 0.0 | 2.80 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00084829 | 0.00084829 | 0.00084829 | 0.0 | 0.10 Other | | 0.06976 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 701146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701146 -394.74488 -394.74488 72.397178 65.061172 1.2122022 150.91816 -394.74488 0 701200 -394.74507 -394.74507 -3.4219366 -4.0660248 0.03841411 -6.2381991 -394.74507 0 701300 -394.74508 -394.74508 -0.51752664 -0.658529 -0.62522903 -0.26882189 -394.74508 0 701400 -394.74508 -394.74508 -0.077459038 -0.03891811 -0.097119771 -0.096339231 -394.74508 0 701500 -394.74508 -394.74508 0.078243938 0.30700851 0.25041028 -0.32268698 -394.74508 0 701600 -394.74508 -394.74508 -0.10443212 -0.039904651 -0.1948114 -0.078580296 -394.74508 0 701700 -394.74508 -394.74508 -0.0016791084 -0.0035950323 0.00016193549 -0.0016042285 -394.74508 0 701800 -394.74508 -394.74508 -0.00011904352 0.0001758681 -0.00026439455 -0.00026860412 -394.74508 0 701900 -394.74508 -394.74508 -1.0972249e-05 -3.5406254e-05 -4.1640875e-05 4.4130381e-05 -394.74508 0 702000 -394.74508 -394.74508 7.9840323e-08 8.5304559e-08 9.3581537e-08 6.0634873e-08 -394.74508 0 702100 -394.74508 -394.74508 -6.0196118e-09 -1.1495874e-08 -9.8810425e-09 3.3180808e-09 -394.74508 0 702200 -394.74508 -394.74508 -2.1224549e-09 -2.8497705e-09 -6.3304252e-09 2.8128311e-09 -394.74508 0 702211 -394.74508 -394.74508 1.1630734e-09 5.8527638e-10 8.9969283e-10 2.004251e-09 -394.74508 0 Loop time of 1.97434 on 1 procs for 1065 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.744884537 -394.745078181 -394.745078181 Force two-norm initial, final = 0.19975 3.74688e-12 Force max component initial, final = 0.181585 2.41148e-12 Final line search alpha, max atom move = 1 2.41148e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7388 | 1.7388 | 1.7388 | 0.0 | 88.07 Neigh | 0.021307 | 0.021307 | 0.021307 | 0.0 | 1.08 Comm | 0.050486 | 0.050486 | 0.050486 | 0.0 | 2.56 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.06 Other | | 0.1624 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 46 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 : 702211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702211 -394.74459 -394.74459 21.251324 8.9253416 -0.26557863 55.094209 -394.74459 0 702300 -394.74462 -394.74462 -0.24939945 0.24757753 -0.19682655 -0.79894933 -394.74462 0 702400 -394.74462 -394.74462 -0.53338519 0.84770662 -1.6295623 -0.81829993 -394.74462 0 702500 -394.74462 -394.74462 0.038955544 0.16452719 0.052239739 -0.099900291 -394.74462 0 702600 -394.74462 -394.74462 0.016944552 0.020010889 0.015045962 0.015776806 -394.74462 0 702700 -394.74462 -394.74462 -0.00147542 -0.0021795617 -0.0010032435 -0.0012434547 -394.74462 0 702800 -394.74462 -394.74462 0.0001623841 -0.00010978701 0.00034059671 0.00025634259 -394.74462 0 702900 -394.74462 -394.74462 0.00040517214 0.00059075438 0.00028601186 0.00033875018 -394.74462 0 703000 -394.74462 -394.74462 1.2915143e-06 1.4374076e-06 1.1601328e-06 1.2770024e-06 -394.74462 0 703100 -394.74462 -394.74462 -1.7016689e-09 -1.0728156e-08 7.7455034e-09 -2.1223538e-09 -394.74462 0 703191 -394.74462 -394.74462 3.6907174e-09 2.8622741e-09 4.2343069e-09 3.9755712e-09 -394.74462 0 Loop time of 1.31839 on 1 procs for 980 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.744590559 -394.744619367 -394.744619367 Force two-norm initial, final = 0.0686012 8.14977e-12 Force max component initial, final = 0.0662975 5.09559e-12 Final line search alpha, max atom move = 1 5.09559e-12 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1512 | 1.1512 | 1.1512 | 0.0 | 87.32 Neigh | 0.047915 | 0.047915 | 0.047915 | 0.0 | 3.63 Comm | 0.026649 | 0.026649 | 0.026649 | 0.0 | 2.02 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.08 Other | | 0.09132 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 16 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 : 703191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703191 -394.75257 -394.75257 -25.039851 -39.772611 3.0296358 -38.376579 -394.75257 0 703200 -394.75269 -394.75269 8.8214216 10.284917 11.667292 4.5120555 -394.75269 0 703300 -394.75272 -394.75272 0.6301829 -0.069098261 2.2290931 -0.26944618 -394.75272 0 703400 -394.75272 -394.75272 1.6116472 0.33671924 1.4659315 3.032291 -394.75272 0 703500 -394.75273 -394.75273 3.9774933 3.7312463 6.3696121 1.8316214 -394.75273 0 703600 -394.75273 -394.75273 0.13080875 0.1237158 0.14009265 0.12861779 -394.75273 0 703700 -394.75273 -394.75273 0.010328301 0.0094129755 0.057990929 -0.036419001 -394.75273 0 703800 -394.75273 -394.75273 0.001237666 -0.00079572157 0.001322797 0.0031859225 -394.75273 0 703900 -394.75273 -394.75273 -0.0017130513 -0.0035886589 -0.0013318663 -0.0002186287 -394.75273 0 704000 -394.75273 -394.75273 -0.0025568967 -0.0034546087 -0.0017486116 -0.0024674698 -394.75273 0 704100 -394.75273 -394.75273 -1.5567582e-05 -2.0504188e-05 1.1581302e-05 -3.7779859e-05 -394.75273 0 704200 -394.75273 -394.75273 -0.00014356968 -0.00010911212 -0.00019405238 -0.00012754454 -394.75273 0 704300 -394.75273 -394.75273 1.2455411e-07 6.0300361e-07 3.0749777e-07 -5.3683905e-07 -394.75273 0 704400 -394.75273 -394.75273 8.4351416e-08 6.6993473e-08 7.8166166e-08 1.0789461e-07 -394.75273 0 704441 -394.75273 -394.75273 -5.693703e-10 4.112275e-10 1.2624387e-09 -3.381777e-09 -394.75273 0 Loop time of 1.90346 on 1 procs for 1250 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.752566856 -394.752726196 -394.752726196 Force two-norm initial, final = 0.0767603 5.26381e-12 Force max component initial, final = 0.0478614 4.06938e-12 Final line search alpha, max atom move = 1 4.06938e-12 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6315 | 1.6315 | 1.6315 | 0.0 | 85.71 Neigh | 0.013229 | 0.013229 | 0.013229 | 0.0 | 0.69 Comm | 0.070726 | 0.070726 | 0.070726 | 0.0 | 3.72 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.0014312 | 0.0014312 | 0.0014312 | 0.0 | 0.08 Other | | 0.1863 | | | 9.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704441 -394.76885 -394.76885 -53.303985 -56.774088 14.415516 -117.55338 -394.76885 0 704500 -394.76932 -394.76932 -0.65336617 -1.1187363 -0.27601045 -0.56535173 -394.76932 0 704600 -394.76933 -394.76933 0.42652183 1.128826 0.22532233 -0.074582891 -394.76933 0 704700 -394.76933 -394.76933 0.015654686 0.090606104 0.015397192 -0.059039239 -394.76933 0 704800 -394.76933 -394.76933 -0.00023779075 -0.015488251 0.015106962 -0.00033208344 -394.76933 0 704900 -394.76933 -394.76933 -0.0022539614 -0.0024908913 -0.0014831521 -0.0027878408 -394.76933 0 705000 -394.76933 -394.76933 -0.0034046463 -0.0065001817 0.0005820321 -0.0042957893 -394.76933 0 705100 -394.76933 -394.76933 -0.00073557618 0.0011944401 -0.0012899545 -0.0021112142 -394.76933 0 705200 -394.76933 -394.76933 -0.00083333036 -0.00088983086 -0.00078543616 -0.00082472405 -394.76933 0 705271 -394.76933 -394.76933 1.441421e-05 2.831054e-05 -1.4759903e-05 2.9691991e-05 -394.76933 0 Loop time of 1.27491 on 1 procs for 830 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768850049 -394.769334605 -394.769334605 Force two-norm initial, final = 0.169561 6.82987e-08 Force max component initial, final = 0.141451 3.57275e-08 Final line search alpha, max atom move = 1 3.57275e-08 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0357 | 1.0357 | 1.0357 | 0.0 | 81.24 Neigh | 0.019368 | 0.019368 | 0.019368 | 0.0 | 1.52 Comm | 0.039666 | 0.039666 | 0.039666 | 0.0 | 3.11 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.013587 | 0.013587 | 0.013587 | 0.0 | 1.07 Other | | 0.1664 | | | 13.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 705271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705271 -394.79331 -394.79331 -66.777035 -46.62063 28.116192 -181.82667 -394.79331 0 705300 -394.79411 -394.79411 -42.017425 -37.388537 -13.24359 -75.420148 -394.79411 0 705400 -394.79418 -394.79418 0.53262068 -0.52635511 1.2196943 0.90452281 -394.79418 0 705500 -394.79418 -394.79418 -0.010731098 0.00018904488 -0.00038430807 -0.031998031 -394.79418 0 705600 -394.79418 -394.79418 -0.18117495 -0.066700087 -0.39907524 -0.077749525 -394.79418 0 705700 -394.79418 -394.79418 -0.01022018 -0.0072720469 -0.010964582 -0.01242391 -394.79418 0 705800 -394.79418 -394.79418 -0.0035529936 -0.0051269286 -0.0018911799 -0.0036408722 -394.79418 0 705900 -394.79418 -394.79418 -0.014178609 -0.0077028038 -0.025189056 -0.0096439663 -394.79418 0 706000 -394.79418 -394.79418 0.00034701831 -0.00097910446 0.00097771256 0.0010424468 -394.79418 0 706100 -394.79418 -394.79418 1.6258257e-06 -7.6234339e-06 1.2071615e-05 4.292962e-07 -394.79418 0 706200 -394.79418 -394.79418 5.1900121e-07 1.0778809e-06 8.3364094e-07 -3.5451817e-07 -394.79418 0 706283 -394.79418 -394.79418 -3.1101481e-08 -1.0399791e-08 -4.662458e-08 -3.6280073e-08 -394.79418 0 Loop time of 1.59041 on 1 procs for 1012 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.793305623 -394.794177735 -394.794177735 Force two-norm initial, final = 0.241732 7.41297e-11 Force max component initial, final = 0.218762 5.60817e-11 Final line search alpha, max atom move = 1 5.60817e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3283 | 1.3283 | 1.3283 | 0.0 | 83.52 Neigh | 0.016118 | 0.016118 | 0.016118 | 0.0 | 1.01 Comm | 0.052887 | 0.052887 | 0.052887 | 0.0 | 3.33 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.07 Other | | 0.1918 | | | 12.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 706283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706283 -394.82553 -394.82553 -74.512707 -25.344081 37.550977 -235.74502 -394.82553 0 706300 -394.82663 -394.82663 -16.03893 -80.864551 38.951056 -6.2032944 -394.82663 0 706400 -394.82679 -394.82679 -1.8928792 -1.9325496 -4.0167632 0.27067512 -394.82679 0 706500 -394.8268 -394.8268 -0.13538652 -0.56221882 -0.34189483 0.49795408 -394.8268 0 706600 -394.8268 -394.8268 -0.025804749 -0.25228469 0.2407601 -0.065889653 -394.8268 0 706700 -394.8268 -394.8268 0.32134258 0.6318825 0.016641239 0.31550401 -394.8268 0 706800 -394.8268 -394.8268 -0.0015710811 0.0009238978 -0.0055919632 -4.5177857e-05 -394.8268 0 706900 -394.8268 -394.8268 0.0010593327 0.0011751937 0.0013856851 0.00061711918 -394.8268 0 706978 -394.8268 -394.8268 4.5010574e-05 5.7228283e-05 5.5547805e-05 2.2255633e-05 -394.8268 0 Loop time of 1.09963 on 1 procs for 695 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.825534555 -394.826796718 -394.826796718 Force two-norm initial, final = 0.303344 1.08161e-07 Force max component initial, final = 0.283584 6.8829e-08 Final line search alpha, max atom move = 1 6.8829e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95367 | 0.95367 | 0.95367 | 0.0 | 86.73 Neigh | 0.040975 | 0.040975 | 0.040975 | 0.0 | 3.73 Comm | 0.01861 | 0.01861 | 0.01861 | 0.0 | 1.69 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.06 Other | | 0.08555 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 706978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706978 -394.86495 -394.86495 -87.694668 -13.709599 38.500996 -287.8754 -394.86495 0 707000 -394.8665 -394.8665 13.589443 -72.19772 88.801665 24.164384 -394.8665 0 707100 -394.86666 -394.86666 0.76918323 1.5710306 -0.053426576 0.78994563 -394.86666 0 707200 -394.86666 -394.86666 0.44072966 1.0019306 0.30088982 0.019368522 -394.86666 0 707300 -394.86666 -394.86666 0.022087792 0.015558443 0.026655727 0.024049207 -394.86666 0 707400 -394.86666 -394.86666 0.006881261 0.0025243248 0.011593039 0.0065264194 -394.86666 0 707500 -394.86666 -394.86666 0.00066126771 0.0014186559 0.00047281443 9.2332842e-05 -394.86666 0 707600 -394.86666 -394.86666 2.6955933e-05 0.00010066471 -2.7053404e-05 7.2564973e-06 -394.86666 0 707700 -394.86666 -394.86666 3.1148575e-06 2.0430624e-06 2.1925752e-06 5.108935e-06 -394.86666 0 707800 -394.86666 -394.86666 -1.2587837e-07 -9.0823787e-08 -1.2874078e-07 -1.5807055e-07 -394.86666 0 707861 -394.86666 -394.86666 7.2095462e-10 -2.4375106e-09 3.6034809e-09 9.9689363e-10 -394.86666 0 Loop time of 1.67886 on 1 procs for 883 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.864948373 -394.866662477 -394.866662477 Force two-norm initial, final = 0.365225 7.44049e-12 Force max component initial, final = 0.346226 4.33247e-12 Final line search alpha, max atom move = 1 4.33247e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4214 | 1.4214 | 1.4214 | 0.0 | 84.67 Neigh | 0.053203 | 0.053203 | 0.053203 | 0.0 | 3.17 Comm | 0.0657 | 0.0657 | 0.0657 | 0.0 | 3.91 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.05 Other | | 0.1374 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 707861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707861 -394.9113 -394.9113 -110.63301 -11.069576 31.835693 -352.66515 -394.9113 0 707900 -394.91361 -394.91361 4.7530586 4.9961658 6.3786043 2.8844057 -394.91361 0 708000 -394.91378 -394.91378 -0.67160058 -1.6246917 -1.1084402 0.71833015 -394.91378 0 708100 -394.91378 -394.91378 -0.081884629 -0.062161702 -0.083926315 -0.09956587 -394.91378 0 708200 -394.91378 -394.91378 0.10259704 0.30628686 -0.088144548 0.0896488 -394.91378 0 708300 -394.91378 -394.91378 -0.2020317 -0.22692827 -0.28746936 -0.091697471 -394.91378 0 708400 -394.91378 -394.91378 -0.0081154446 -0.014755552 0.0053274876 -0.01491827 -394.91378 0 708500 -394.91378 -394.91378 -0.0033276671 -0.0031843079 0.002248559 -0.0090472524 -394.91378 0 708600 -394.91378 -394.91378 7.8212284e-05 6.2406745e-05 0.00011388478 5.8345324e-05 -394.91378 0 708700 -394.91378 -394.91378 8.2771124e-07 5.1516689e-07 1.3485362e-06 6.1943061e-07 -394.91378 0 708709 -394.91378 -394.91378 1.9688152e-07 1.5588236e-07 1.4985753e-07 2.8490466e-07 -394.91378 0 Loop time of 1.21605 on 1 procs for 848 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.91129538 -394.913784429 -394.913784429 Force two-norm initial, final = 0.443133 4.87926e-10 Force max component initial, final = 0.424052 3.42626e-10 Final line search alpha, max atom move = 1 3.42626e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 84.78 Neigh | 0.048407 | 0.048407 | 0.048407 | 0.0 | 3.98 Comm | 0.056338 | 0.056338 | 0.056338 | 0.0 | 4.63 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.02 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.08 Other | | 0.07922 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 98 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 : 708709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708709 -394.96601 -394.96601 -133.05935 9.0428098 24.194437 -432.41528 -394.96601 0 708800 -394.96952 -394.96952 2.794206 4.2045331 2.1006047 2.0774803 -394.96952 0 708900 -394.96957 -394.96957 0.09997695 0.074604708 0.25613792 -0.03081178 -394.96957 0 709000 -394.96957 -394.96957 0.45933162 0.56013781 0.11375716 0.7040999 -394.96957 0 709100 -394.96957 -394.96957 -0.11947997 -0.10887455 -0.19513418 -0.054431168 -394.96957 0 709200 -394.96957 -394.96957 -0.25478122 -0.36422609 0.0088191837 -0.40893675 -394.96957 0 709300 -394.96957 -394.96957 -0.26587704 -0.18251565 -0.17603617 -0.43907929 -394.96957 0 709400 -394.96957 -394.96957 -0.039696505 -0.12516198 -0.037611849 0.043684318 -394.96957 0 709500 -394.96957 -394.96957 0.2498817 0.2207274 0.29705974 0.23185795 -394.96957 0 709600 -394.96957 -394.96957 0.14617729 0.16649439 0.095078527 0.17695897 -394.96957 0 709700 -394.96957 -394.96957 -0.00083565389 0.062537615 0.041888511 -0.10693309 -394.96957 0 709800 -394.96957 -394.96957 0.061799284 0.055086643 0.070995487 0.059315723 -394.96957 0 709900 -394.96957 -394.96957 -0.019012942 -0.011219601 -0.014778609 -0.031040616 -394.96957 0 710000 -394.96957 -394.96957 -0.00044470229 -0.00025110924 -0.00010263874 -0.00098035888 -394.96957 0 710100 -394.96957 -394.96957 -7.8085325e-05 -9.30754e-05 -8.8382847e-05 -5.2797729e-05 -394.96957 0 710200 -394.96957 -394.96957 8.3696833e-08 4.1484136e-08 1.6970181e-07 3.9904557e-08 -394.96957 0 710238 -394.96957 -394.96957 -5.7758159e-08 -6.7126044e-08 -3.1810166e-08 -7.4338268e-08 -394.96957 0 Loop time of 2.34789 on 1 procs for 1529 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.966009805 -394.96957367 -394.96957367 Force two-norm initial, final = 0.54053 1.2654e-10 Force max component initial, final = 0.519791 8.93775e-11 Final line search alpha, max atom move = 1 8.93775e-11 Iterations, force evaluations = 1529 3058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0745 | 2.0745 | 2.0745 | 0.0 | 88.35 Neigh | 0.037496 | 0.037496 | 0.037496 | 0.0 | 1.60 Comm | 0.042133 | 0.042133 | 0.042133 | 0.0 | 1.79 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.07 Other | | 0.1919 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 710238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710238 -395.02735 -395.02735 -57.077354 139.05427 40.546129 -350.83246 -395.02735 0 710300 -395.02934 -395.02934 4.2878214 15.247906 21.441909 -23.826351 -395.02934 0 710400 -395.02941 -395.02941 -0.084288808 -0.12804471 -0.11624503 -0.008576681 -395.02941 0 710500 -395.02941 -395.02941 -0.061000309 -0.014607171 0.31914029 -0.48753405 -395.02941 0 710600 -395.02941 -395.02941 -0.037511383 0.075678706 -0.042410771 -0.14580208 -395.02941 0 710700 -395.02941 -395.02941 -0.010356224 0.01371075 -0.029591867 -0.015187555 -395.02941 0 710800 -395.02941 -395.02941 -0.00080320845 -0.00078104343 -0.0007852885 -0.00084329341 -395.02941 0 710900 -395.02941 -395.02941 -4.7391896e-05 -2.1958897e-05 -0.00013674024 1.6523448e-05 -395.02941 0 711000 -395.02941 -395.02941 1.4665867e-06 1.4217909e-06 1.5446079e-06 1.4333612e-06 -395.02941 0 711016 -395.02941 -395.02941 1.2306133e-08 5.1961708e-08 -2.6214091e-08 1.1170781e-08 -395.02941 0 Loop time of 1.48296 on 1 procs for 778 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.02734904 -395.02941265 -395.02941265 Force two-norm initial, final = 0.471093 1.38752e-10 Force max component initial, final = 0.421578 6.24135e-11 Final line search alpha, max atom move = 0.5 3.12067e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3455 | 1.3455 | 1.3455 | 0.0 | 90.73 Neigh | 0.0203 | 0.0203 | 0.0203 | 0.0 | 1.37 Comm | 0.021674 | 0.021674 | 0.021674 | 0.0 | 1.46 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.06 Other | | 0.09452 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 47 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 : 711016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711016 -395.08198 -395.08198 17.761638 230.71266 50.073981 -227.50173 -395.08198 0 711100 -395.08283 -395.08283 2.7348407 0.84382574 1.9650859 5.3956104 -395.08283 0 711200 -395.08284 -395.08284 -0.0036373119 -0.24058714 -0.33748416 0.56715937 -395.08284 0 711300 -395.08285 -395.08285 0.012876869 -0.05528679 -0.29717386 0.39109126 -395.08285 0 711400 -395.08285 -395.08285 -0.95616849 -1.0579273 -0.84306043 -0.96751771 -395.08285 0 711500 -395.08285 -395.08285 0.0030749792 -0.030604174 0.022688772 0.01714034 -395.08285 0 711600 -395.08285 -395.08285 -0.0080884757 -0.0059766979 -0.009463464 -0.0088252653 -395.08285 0 711627 -395.08285 -395.08285 0.0010119241 0.00094916885 0.0015427841 0.00054381938 -395.08285 0 Loop time of 0.778569 on 1 procs for 611 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.081980907 -395.082845149 -395.082845149 Force two-norm initial, final = 0.401128 2.6051e-06 Force max component initial, final = 0.277194 1.85362e-06 Final line search alpha, max atom move = 1 1.85362e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66676 | 0.66676 | 0.66676 | 0.0 | 85.64 Neigh | 0.020975 | 0.020975 | 0.020975 | 0.0 | 2.69 Comm | 0.016687 | 0.016687 | 0.016687 | 0.0 | 2.14 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.02 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.08 Other | | 0.0734 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 711627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711627 -395.12575 -395.12575 -11.018976 126.66646 43.662979 -203.38637 -395.12575 0 711700 -395.12642 -395.12642 2.6924013 12.212722 16.843841 -20.97936 -395.12642 0 711800 -395.12644 -395.12644 -0.57748701 -0.56982566 -0.96289311 -0.19974227 -395.12644 0 711900 -395.12644 -395.12644 -0.034503371 0.062943353 0.017485518 -0.18393898 -395.12644 0 712000 -395.12644 -395.12644 -0.19725924 -0.23978798 -0.10061489 -0.25137485 -395.12644 0 712100 -395.12644 -395.12644 0.026440331 0.046852001 0.052606802 -0.02013781 -395.12644 0 712200 -395.12644 -395.12644 0.017949323 0.020698967 0.027455738 0.0056932638 -395.12644 0 712300 -395.12644 -395.12644 0.0021874978 -0.019653038 0.0081384629 0.018077068 -395.12644 0 712400 -395.12644 -395.12644 -0.0065576087 -0.009774022 0.0053364273 -0.015235231 -395.12644 0 712500 -395.12644 -395.12644 -0.00046465158 -0.0004497065 0.00018821296 -0.0011324612 -395.12644 0 712530 -395.12644 -395.12644 -0.0010735296 -0.0010591464 -0.0013616859 -0.0007997565 -395.12644 0 Loop time of 1.22999 on 1 procs for 903 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.125748757 -395.126443737 -395.126443737 Force two-norm initial, final = 0.300083 2.48787e-06 Force max component initial, final = 0.24436 1.63587e-06 Final line search alpha, max atom move = 1 1.63587e-06 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0372 | 1.0372 | 1.0372 | 0.0 | 84.33 Neigh | 0.076044 | 0.076044 | 0.076044 | 0.0 | 6.18 Comm | 0.027573 | 0.027573 | 0.027573 | 0.0 | 2.24 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.08 Other | | 0.08801 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 712530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712530 -395.16179 -395.16179 -50.219192 -0.37034052 43.538686 -193.82592 -395.16179 0 712600 -395.1624 -395.1624 -3.0664208 1.5747756 -8.6014618 -2.1725762 -395.1624 0 712700 -395.16242 -395.16242 -0.48251482 -1.4221547 -0.76525687 0.73986705 -395.16242 0 712800 -395.16242 -395.16242 -0.49638341 -1.0121758 -0.77884376 0.30186927 -395.16242 0 712900 -395.16242 -395.16242 0.21588416 0.38066363 0.30222303 -0.035234182 -395.16242 0 713000 -395.16242 -395.16242 0.10617906 0.010172533 0.25323744 0.055127209 -395.16242 0 713100 -395.16242 -395.16242 0.061065539 0.020259362 0.11151784 0.051419416 -395.16242 0 713200 -395.16242 -395.16242 0.12011126 0.36037165 0.22649839 -0.22653627 -395.16242 0 713300 -395.16242 -395.16242 -0.0028072619 -0.011251106 -0.012163528 0.014992848 -395.16242 0 713400 -395.16242 -395.16242 -0.005324342 -0.010025492 0.0030834753 -0.009031009 -395.16242 0 713500 -395.16242 -395.16242 -0.0038465016 0.021391575 -0.011395682 -0.021535398 -395.16242 0 713600 -395.16242 -395.16242 0.00043262583 0.0074136374 -0.0056573241 -0.00045843579 -395.16242 0 713700 -395.16242 -395.16242 0.00049548585 0.00052060633 0.00031613431 0.00064971692 -395.16242 0 713800 -395.16242 -395.16242 6.4837922e-06 -4.9300093e-06 -6.6954496e-05 9.1335882e-05 -395.16242 0 713900 -395.16242 -395.16242 2.4117613e-06 -1.5904518e-05 7.1287111e-07 2.2426931e-05 -395.16242 0 713999 -395.16242 -395.16242 -7.4923343e-09 -1.8993574e-07 2.8212331e-07 -1.1466457e-07 -395.16242 0 Loop time of 1.88401 on 1 procs for 1469 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161792844 -395.162417305 -395.162417305 Force two-norm initial, final = 0.246381 4.54378e-10 Force max component initial, final = 0.23286 3.38869e-10 Final line search alpha, max atom move = 1 3.38869e-10 Iterations, force evaluations = 1469 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6645 | 1.6645 | 1.6645 | 0.0 | 88.35 Neigh | 0.043412 | 0.043412 | 0.043412 | 0.0 | 2.30 Comm | 0.041684 | 0.041684 | 0.041684 | 0.0 | 2.21 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.02 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.08 Other | | 0.1325 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 713999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713999 -395.19262 -395.19262 -69.606787 -97.774182 47.334164 -158.38034 -395.19262 0 714000 -395.19263 -395.19263 51.368108 36.063302 114.87631 3.1647118 -395.19263 0 714100 -395.19299 -395.19299 4.0007268 -3.1303459 3.6041767 11.528349 -395.19299 0 714200 -395.19299 -395.19299 -0.16748762 -0.60223268 -0.3875973 0.48736713 -395.19299 0 714300 -395.19299 -395.19299 0.12853472 0.075615915 0.10256615 0.2074221 -395.19299 0 714400 -395.19299 -395.19299 -0.074536166 -0.11829315 -0.096552146 -0.0087632063 -395.19299 0 714500 -395.19299 -395.19299 -0.033589558 -0.0029427142 -0.036325758 -0.061500201 -395.19299 0 714600 -395.19299 -395.19299 -0.0096224991 -0.0087695293 -0.019707579 -0.00039038941 -395.19299 0 714700 -395.19299 -395.19299 0.00038845948 -0.014997359 0.016442857 -0.00028011955 -395.19299 0 714800 -395.19299 -395.19299 -0.00028589392 3.3110292e-05 -0.00096781755 7.7025494e-05 -395.19299 0 714900 -395.19299 -395.19299 -2.1586308e-07 -6.0259018e-08 5.4254835e-07 -1.1298786e-06 -395.19299 0 715000 -395.19299 -395.19299 1.7205136e-08 7.2351432e-08 -4.963815e-08 2.8902126e-08 -395.19299 0 715100 -395.19299 -395.19299 -3.1663821e-09 -3.1224441e-10 -3.1646998e-09 -6.0222019e-09 -395.19299 0 715115 -395.19299 -395.19299 5.2464653e-09 -9.2035414e-10 1.3940764e-09 1.5265674e-08 -395.19299 0 Loop time of 1.36091 on 1 procs for 1116 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192615761 -395.192994192 -395.192994192 Force two-norm initial, final = 0.235222 2.10989e-11 Force max component initial, final = 0.190252 1.83385e-11 Final line search alpha, max atom move = 1 1.83385e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1816 | 1.1816 | 1.1816 | 0.0 | 86.83 Neigh | 0.022211 | 0.022211 | 0.022211 | 0.0 | 1.63 Comm | 0.032689 | 0.032689 | 0.032689 | 0.0 | 2.40 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.09 Other | | 0.1229 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 715115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715115 -395.21653 -395.21653 -75.63762 -180.67427 50.452389 -96.690979 -395.21653 0 715200 -395.21665 -395.21665 -0.66893576 -0.13893629 -0.6967125 -1.1711585 -395.21665 0 715300 -395.21665 -395.21665 -0.11811569 -0.11445298 -0.030458575 -0.2094355 -395.21665 0 715400 -395.21665 -395.21665 0.036806484 0.088971238 0.0542588 -0.032810586 -395.21665 0 715500 -395.21665 -395.21665 -0.12061432 -0.23017093 -0.06750676 -0.06416528 -395.21665 0 715600 -395.21665 -395.21665 0.012573037 0.03039501 0.011298019 -0.0039739184 -395.21665 0 715692 -395.21665 -395.21665 0.001462995 0.0021585934 0.001614025 0.00061636659 -395.21665 0 Loop time of 0.889971 on 1 procs for 577 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.2165339 -395.216654523 -395.216654523 Force two-norm initial, final = 0.254394 3.44239e-06 Force max component initial, final = 0.217005 2.59292e-06 Final line search alpha, max atom move = 1 2.59292e-06 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75866 | 0.75866 | 0.75866 | 0.0 | 85.25 Neigh | 0.019316 | 0.019316 | 0.019316 | 0.0 | 2.17 Comm | 0.032586 | 0.032586 | 0.032586 | 0.0 | 3.66 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.07 Other | | 0.0787 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 715692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715692 -395.22878 -395.22878 -61.273256 -223.66082 57.239781 -17.398727 -395.22878 0 715700 -395.22885 -395.22885 -15.492892 -28.82244 0.17010836 -17.826343 -395.22885 0 715800 -395.22885 -395.22885 3.9560786 5.4440513 4.4153792 2.0088053 -395.22885 0 715900 -395.22885 -395.22885 0.53677704 1.3229133 -0.50584048 0.79325832 -395.22885 0 716000 -395.22885 -395.22885 0.14283675 -0.0087059088 0.29544506 0.14177109 -395.22885 0 716100 -395.22885 -395.22885 0.058467114 0.08997453 0.075637655 0.009789157 -395.22885 0 716200 -395.22885 -395.22885 0.090718441 0.042569618 0.049989034 0.17959667 -395.22885 0 716300 -395.22885 -395.22885 0.062942431 0.052412794 0.035201373 0.10121313 -395.22885 0 716400 -395.22885 -395.22885 0.20566878 0.21802407 0.31428854 0.084693733 -395.22885 0 716500 -395.22885 -395.22885 0.0097484255 0.0093486919 0.0067847373 0.013111847 -395.22885 0 716600 -395.22885 -395.22885 0.008506049 0.0063868769 0.0013512123 0.017780058 -395.22885 0 716700 -395.22885 -395.22885 0.0032967311 0.0038662145 0.0050306424 0.00099333634 -395.22885 0 716800 -395.22885 -395.22885 -0.0011995128 -0.0019729469 -0.0012220247 -0.0004035668 -395.22885 0 716900 -395.22885 -395.22885 -4.093957e-06 -4.616193e-06 -3.1487777e-06 -4.5169003e-06 -395.22885 0 717000 -395.22885 -395.22885 -1.0627909e-07 -8.9232053e-08 -1.2212714e-07 -1.0747809e-07 -395.22885 0 717086 -395.22885 -395.22885 5.9981812e-09 1.8487175e-08 -4.4445953e-09 3.9519636e-09 -395.22885 0 Loop time of 2.08805 on 1 procs for 1394 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.228777443 -395.228850758 -395.228850758 Force two-norm initial, final = 0.278526 2.58369e-11 Force max component initial, final = 0.268606 2.22075e-11 Final line search alpha, max atom move = 1 2.22075e-11 Iterations, force evaluations = 1394 2788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8349 | 1.8349 | 1.8349 | 0.0 | 87.87 Neigh | 0.0044429 | 0.0044429 | 0.0044429 | 0.0 | 0.21 Comm | 0.073052 | 0.073052 | 0.073052 | 0.0 | 3.50 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.07 Other | | 0.1738 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 717086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717086 -395.22462 -395.22462 -2.1517194 -150.38101 63.017726 80.908127 -395.22462 0 717100 -395.22484 -395.22484 22.461532 63.220487 -16.720928 20.885036 -395.22484 0 717200 -395.22487 -395.22487 -3.3715845 -6.0049569 -1.466709 -2.6430874 -395.22487 0 717300 -395.22487 -395.22487 -0.47518323 -0.66696474 -0.72705093 -0.031534016 -395.22487 0 717400 -395.22487 -395.22487 -0.19044561 -0.30867636 -0.024203158 -0.23845731 -395.22487 0 717500 -395.22487 -395.22487 0.10000322 -0.0068989059 0.17176935 0.1351392 -395.22487 0 717600 -395.22487 -395.22487 0.016135999 0.0027263287 0.028696605 0.016985065 -395.22487 0 717700 -395.22487 -395.22487 0.0044164914 0.0016604383 0.0076745099 0.0039145259 -395.22487 0 717800 -395.22487 -395.22487 0.00025209175 6.0720478e-05 0.00048367037 0.00021188439 -395.22487 0 717900 -395.22487 -395.22487 1.7289023e-05 1.610944e-05 1.9609776e-05 1.6147852e-05 -395.22487 0 718000 -395.22487 -395.22487 2.6832529e-06 2.4538701e-06 3.256375e-06 2.3395138e-06 -395.22487 0 718100 -395.22487 -395.22487 2.8222584e-09 1.6595606e-09 3.7761687e-09 3.031046e-09 -395.22487 0 718141 -395.22487 -395.22487 -1.9140964e-08 -7.3434396e-09 -3.5446819e-08 -1.4632634e-08 -395.22487 0 Loop time of 1.45545 on 1 procs for 1055 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.224619461 -395.22486639 -395.22486639 Force two-norm initial, final = 0.223768 4.72317e-11 Force max component initial, final = 0.180586 4.25607e-11 Final line search alpha, max atom move = 1 4.25607e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2346 | 1.2346 | 1.2346 | 0.0 | 84.83 Neigh | 0.010768 | 0.010768 | 0.010768 | 0.0 | 0.74 Comm | 0.038839 | 0.038839 | 0.038839 | 0.0 | 2.67 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.07 Other | | 0.17 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 26 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 : 718141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718141 -395.20319 -395.20319 51.784013 -46.350956 40.94873 160.75426 -395.20319 0 718200 -395.2037 -395.2037 0.39427509 2.0831985 -0.42466975 -0.47570346 -395.2037 0 718300 -395.2037 -395.2037 0.0041322946 0.03544179 0.10443125 -0.12747616 -395.2037 0 718400 -395.2037 -395.2037 0.10740601 0.12808175 0.12031133 0.073824964 -395.2037 0 718500 -395.2037 -395.2037 0.015094259 0.036170633 0.0026859201 0.0064262246 -395.2037 0 718600 -395.2037 -395.2037 0.0054138601 0.013505973 0.011111855 -0.0083762474 -395.2037 0 718700 -395.2037 -395.2037 0.00036274831 0.0006476934 0.00027535381 0.00016519773 -395.2037 0 718800 -395.2037 -395.2037 0.0030827859 0.0027590272 0.001015229 0.0054741016 -395.2037 0 718900 -395.2037 -395.2037 -9.9235698e-06 2.4336062e-05 3.0904709e-05 -8.501148e-05 -395.2037 0 719000 -395.2037 -395.2037 1.2507461e-10 -8.6435363e-09 1.1956941e-08 -2.9381807e-09 -395.2037 0 719016 -395.2037 -395.2037 -5.0357755e-10 7.8883767e-09 -9.4465257e-09 4.74164e-11 -395.2037 0 Loop time of 1.5392 on 1 procs for 875 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.203190625 -395.20370085 -395.20370085 Force two-norm initial, final = 0.218616 2.54743e-11 Force max component initial, final = 0.193043 1.13441e-11 Final line search alpha, max atom move = 1 1.13441e-11 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2934 | 1.2934 | 1.2934 | 0.0 | 84.03 Neigh | 0.047033 | 0.047033 | 0.047033 | 0.0 | 3.06 Comm | 0.035433 | 0.035433 | 0.035433 | 0.0 | 2.30 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.06 Other | | 0.1623 | | | 10.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 719016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719016 -395.16715 -395.16715 75.573027 -1.3801463 -0.19258759 228.29182 -395.16715 0 719100 -395.16802 -395.16802 -0.35721411 -2.8532664 1.5073486 0.27427544 -395.16802 0 719200 -395.16803 -395.16803 0.30377506 2.8117424 0.5966792 -2.4970964 -395.16803 0 719300 -395.16803 -395.16803 0.076136447 -0.0345946 0.090309657 0.17269429 -395.16803 0 719400 -395.16803 -395.16803 0.015105433 0.0062323669 0.022766964 0.016316968 -395.16803 0 719500 -395.16803 -395.16803 -0.00041601354 -0.00061710035 -0.0011135741 0.00048263381 -395.16803 0 719600 -395.16803 -395.16803 -0.00058681425 -0.00071879117 0.00012778669 -0.0011694383 -395.16803 0 719700 -395.16803 -395.16803 -3.1194689e-05 1.8393852e-05 -6.7993256e-05 -4.3984662e-05 -395.16803 0 719800 -395.16803 -395.16803 -1.3857908e-09 3.7584032e-09 1.2305295e-08 -2.022107e-08 -395.16803 0 719894 -395.16803 -395.16803 3.4936905e-09 -2.087829e-08 5.7152915e-09 2.564407e-08 -395.16803 0 Loop time of 1.40421 on 1 procs for 878 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.167147343 -395.168027771 -395.168027771 Force two-norm initial, final = 0.28819 4.0432e-11 Force max component initial, final = 0.274166 3.07938e-11 Final line search alpha, max atom move = 1 3.07938e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2199 | 1.2199 | 1.2199 | 0.0 | 86.87 Neigh | 0.022846 | 0.022846 | 0.022846 | 0.0 | 1.63 Comm | 0.054783 | 0.054783 | 0.054783 | 0.0 | 3.90 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.01 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.06 Other | | 0.1057 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 50 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 : 719894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719894 -395.12284 -395.12284 114.41918 58.701759 -39.138626 323.6944 -395.12284 0 719900 -395.12401 -395.12401 233.70002 216.62663 152.99309 331.48035 -395.12401 0 720000 -395.12449 -395.12449 -1.4090718 10.351692 -4.3949087 -10.183999 -395.12449 0 720100 -395.12452 -395.12452 -0.83514359 -2.1708137 0.24338622 -0.57800329 -395.12452 0 720200 -395.12452 -395.12452 -0.36921993 -0.19002227 -0.59541778 -0.32221973 -395.12452 0 720300 -395.12452 -395.12452 0.26048242 0.52456047 0.019932157 0.23695463 -395.12452 0 720400 -395.12452 -395.12452 0.11168599 0.20490136 0.03169299 0.098463612 -395.12452 0 720500 -395.12452 -395.12452 0.034270084 0.094657221 -0.01992137 0.028074401 -395.12452 0 720600 -395.12452 -395.12452 -0.0024017517 -0.0021737369 -0.00446957 -0.00056194809 -395.12452 0 720700 -395.12452 -395.12452 0.0015052429 0.0019206346 0.0017013215 0.00089377253 -395.12452 0 720800 -395.12452 -395.12452 0.0011409809 0.0022729239 0.0018439662 -0.00069394727 -395.12452 0 720900 -395.12452 -395.12452 0.0014891343 0.00035871549 0.0042011786 -9.2491207e-05 -395.12452 0 721000 -395.12452 -395.12452 -1.7760379e-05 -3.6213125e-05 4.8981744e-06 -2.1966187e-05 -395.12452 0 721100 -395.12452 -395.12452 -2.3904505e-08 -1.5671942e-08 -4.841075e-08 -7.6308233e-09 -395.12452 0 721138 -395.12452 -395.12452 5.4967604e-09 1.0155023e-08 5.4238604e-09 9.1139733e-10 -395.12452 0 Loop time of 2.0263 on 1 procs for 1244 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122842451 -395.124517164 -395.124517164 Force two-norm initial, final = 0.414382 2.15294e-11 Force max component initial, final = 0.388781 1.2199e-11 Final line search alpha, max atom move = 1 1.2199e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7362 | 1.7362 | 1.7362 | 0.0 | 85.68 Neigh | 0.050735 | 0.050735 | 0.050735 | 0.0 | 2.50 Comm | 0.099938 | 0.099938 | 0.099938 | 0.0 | 4.93 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.02 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.06 Other | | 0.1379 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 57 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 : 721138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721138 -395.07806 -395.07806 103.11946 73.641804 -72.39255 308.10914 -395.07806 0 721200 -395.0794 -395.0794 -3.059229 -8.0899103 7.0724217 -8.1601982 -395.0794 0 721300 -395.07944 -395.07944 -0.029593689 0.33905366 -0.52883236 0.10099763 -395.07944 0 721400 -395.07944 -395.07944 -0.087437593 -0.084223295 0.32415655 -0.50224603 -395.07944 0 721500 -395.07944 -395.07944 0.022018378 0.01445854 0.026270801 0.025325793 -395.07944 0 721600 -395.07944 -395.07944 -0.00014313822 -0.00015285546 0.00072764941 -0.0010042086 -395.07944 0 721700 -395.07944 -395.07944 5.6016445e-05 2.8467953e-05 6.3955577e-05 7.5625804e-05 -395.07944 0 721800 -395.07944 -395.07944 -2.1475569e-06 -3.379585e-07 -2.9311261e-06 -3.1735861e-06 -395.07944 0 721829 -395.07944 -395.07944 -1.1342553e-07 -2.1133782e-07 -3.0223053e-07 1.7329174e-07 -395.07944 0 Loop time of 0.755647 on 1 procs for 691 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.078055424 -395.079440278 -395.079440278 Force two-norm initial, final = 0.404148 1.21628e-09 Force max component initial, final = 0.370129 3.63199e-10 Final line search alpha, max atom move = 1 3.63199e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65328 | 0.65328 | 0.65328 | 0.0 | 86.45 Neigh | 0.031041 | 0.031041 | 0.031041 | 0.0 | 4.11 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 2.50 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.09 Other | | 0.05164 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 78 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 : 721829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721829 -395.03289 -395.03289 56.58303 39.685861 -91.918477 221.98171 -395.03289 0 721900 -395.03353 -395.03353 1.3743256 5.215835 -1.1271604 0.034302332 -395.03353 0 722000 -395.03354 -395.03354 0.011011777 0.051588965 0.026033336 -0.044586971 -395.03354 0 722100 -395.03354 -395.03354 -0.13737669 0.12813309 -0.2737441 -0.26651906 -395.03354 0 722200 -395.03354 -395.03354 -0.018564956 -0.030336114 0.038547015 -0.06390577 -395.03354 0 722300 -395.03354 -395.03354 -0.040608503 -0.052167948 -0.029106186 -0.040551375 -395.03354 0 722400 -395.03354 -395.03354 -0.021668664 -0.0022215925 -0.067705683 0.0049212836 -395.03354 0 722500 -395.03354 -395.03354 -0.010304117 -0.012855296 -0.0034178754 -0.014639179 -395.03354 0 722600 -395.03354 -395.03354 -0.0036688364 -0.014642497 0.0028956837 0.00074030447 -395.03354 0 722609 -395.03354 -395.03354 0.0011012796 0.0019533393 -0.0022892342 0.0036397337 -395.03354 0 Loop time of 0.791758 on 1 procs for 780 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.032891824 -395.03354121 -395.03354121 Force two-norm initial, final = 0.300712 5.94087e-06 Force max component initial, final = 0.266705 4.37242e-06 Final line search alpha, max atom move = 1 4.37242e-06 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69185 | 0.69185 | 0.69185 | 0.0 | 87.38 Neigh | 0.017644 | 0.017644 | 0.017644 | 0.0 | 2.23 Comm | 0.01987 | 0.01987 | 0.01987 | 0.0 | 2.51 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00070477 | 0.00070477 | 0.00070477 | 0.0 | 0.09 Other | | 0.06154 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 46 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 : 722609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722609 -394.98872 -394.98872 40.257518 23.436349 -87.74143 185.07764 -394.98872 0 722700 -394.98911 -394.98911 2.410678 6.0880151 5.0475352 -3.9035165 -394.98911 0 722800 -394.98911 -394.98911 -0.17386578 -0.29975638 -0.17574694 -0.046094003 -394.98911 0 722900 -394.98911 -394.98911 -0.27655422 -0.3083812 -0.46864906 -0.0526324 -394.98911 0 723000 -394.98911 -394.98911 -0.21668243 -0.33202713 -0.19151341 -0.12650676 -394.98911 0 723100 -394.98911 -394.98911 0.002089065 0.00098535767 -0.018352099 0.023633936 -394.98911 0 723200 -394.98911 -394.98911 0.00039593407 -8.967158e-05 0.0067082101 -0.0054307363 -394.98911 0 723300 -394.98911 -394.98911 0.00014020975 0.0015420689 0.0012813515 -0.0024027911 -394.98911 0 723400 -394.98911 -394.98911 -1.1859768e-05 1.7651454e-05 2.6782003e-05 -8.001276e-05 -394.98911 0 723500 -394.98911 -394.98911 2.5923872e-07 2.7794446e-07 3.0223319e-07 1.975385e-07 -394.98911 0 723600 -394.98911 -394.98911 3.1519121e-09 3.5520148e-09 3.7189012e-09 2.1848203e-09 -394.98911 0 723683 -394.98911 -394.98911 2.1865149e-09 2.7328484e-09 4.1423994e-09 -3.1570317e-10 -394.98911 0 Loop time of 1.87114 on 1 procs for 1074 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988717063 -394.989112003 -394.989112003 Force two-norm initial, final = 0.252783 6.14991e-12 Force max component initial, final = 0.222386 4.97865e-12 Final line search alpha, max atom move = 1 4.97865e-12 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5625 | 1.5625 | 1.5625 | 0.0 | 83.50 Neigh | 0.055129 | 0.055129 | 0.055129 | 0.0 | 2.95 Comm | 0.044461 | 0.044461 | 0.044461 | 0.0 | 2.38 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0012004 | 0.0012004 | 0.0012004 | 0.0 | 0.06 Other | | 0.2077 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 64 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 : 723683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723683 -394.95018 -394.95018 47.006542 20.308772 -57.64628 178.35713 -394.95018 0 723700 -394.95043 -394.95043 -15.905316 -28.934235 -1.2609822 -17.520731 -394.95043 0 723800 -394.95048 -394.95048 -0.60545364 -4.6749402 -1.0898305 3.9484098 -394.95048 0 723900 -394.95048 -394.95048 -0.12199965 0.22435043 -0.15377714 -0.43657224 -394.95048 0 724000 -394.95048 -394.95048 0.067051742 -0.0023843949 0.023201833 0.18033779 -394.95048 0 724100 -394.95048 -394.95048 -0.00018982167 0.00020935704 0.00056209453 -0.0013409166 -394.95048 0 724200 -394.95048 -394.95048 -0.0013758251 -0.0013863371 -0.00034652177 -0.0023946164 -394.95048 0 724300 -394.95048 -394.95048 -0.0001053468 -8.3364117e-05 -0.00011891591 -0.00011376037 -394.95048 0 724400 -394.95048 -394.95048 -1.5824453e-06 -3.3128749e-06 3.1577105e-07 -1.7502319e-06 -394.95048 0 724500 -394.95048 -394.95048 -8.0425844e-09 -1.1887924e-08 -7.6991053e-09 -4.5407243e-09 -394.95048 0 724527 -394.95048 -394.95048 8.3063988e-09 -2.5094633e-09 2.401483e-08 3.4138294e-09 -394.95048 0 Loop time of 1.01931 on 1 procs for 844 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.950177689 -394.950483819 -394.950483819 Force two-norm initial, final = 0.230014 3.07927e-11 Force max component initial, final = 0.214326 2.88643e-11 Final line search alpha, max atom move = 1 2.88643e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90159 | 0.90159 | 0.90159 | 0.0 | 88.45 Neigh | 0.017839 | 0.017839 | 0.017839 | 0.0 | 1.75 Comm | 0.023981 | 0.023981 | 0.023981 | 0.0 | 2.35 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.08 Other | | 0.07483 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 38 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 : 724527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724527 -394.92197 -394.92197 61.008566 25.668307 -19.134376 176.49177 -394.92197 0 724600 -394.92221 -394.92221 -7.3853921 -11.672175 -0.031093789 -10.452908 -394.92221 0 724700 -394.92221 -394.92221 0.29305915 -0.13384239 -0.58855325 1.6015731 -394.92221 0 724800 -394.92222 -394.92222 -0.51378963 -0.34321739 -1.0529125 -0.14523898 -394.92222 0 724900 -394.92222 -394.92222 0.31977861 0.58496082 0.23536449 0.13901052 -394.92222 0 725000 -394.92222 -394.92222 -0.065593734 0.0043603044 -0.10700876 -0.09413275 -394.92222 0 725100 -394.92222 -394.92222 0.0054634917 0.0048198718 0.0088666115 0.0027039918 -394.92222 0 725200 -394.92222 -394.92222 0.0020906004 0.0020813073 0.0020595528 0.0021309409 -394.92222 0 725300 -394.92222 -394.92222 0.0013425614 0.0011722532 0.0014680746 0.0013873564 -394.92222 0 725400 -394.92222 -394.92222 8.8265137e-05 3.5060043e-05 0.00019392631 3.5809056e-05 -394.92222 0 725500 -394.92222 -394.92222 1.8274666e-07 3.0232146e-07 4.0647743e-07 -1.605589e-07 -394.92222 0 725600 -394.92222 -394.92222 -1.5835852e-07 -1.6675251e-07 -1.5425465e-07 -1.5406839e-07 -394.92222 0 725700 -394.92222 -394.92222 2.3296444e-08 1.8099679e-08 3.7122563e-08 1.4667089e-08 -394.92222 0 725761 -394.92222 -394.92222 -1.6202799e-09 -6.1754984e-10 -3.9318532e-09 -3.1143652e-10 -394.92222 0 Loop time of 1.70966 on 1 procs for 1234 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.921973135 -394.922215403 -394.922215403 Force two-norm initial, final = 0.217694 5.17228e-12 Force max component initial, final = 0.212103 4.72617e-12 Final line search alpha, max atom move = 1 4.72617e-12 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4677 | 1.4677 | 1.4677 | 0.0 | 85.85 Neigh | 0.021181 | 0.021181 | 0.021181 | 0.0 | 1.24 Comm | 0.050676 | 0.050676 | 0.050676 | 0.0 | 2.96 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0013087 | 0.0013087 | 0.0013087 | 0.0 | 0.08 Other | | 0.1685 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 725761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725761 -394.90732 -394.90732 68.821698 28.477122 16.262296 161.72568 -394.90732 0 725800 -394.90746 -394.90746 3.1634414 2.6595712 0.29847036 6.5322826 -394.90746 0 725900 -394.90748 -394.90748 -0.086625987 -0.086630631 -0.074488486 -0.098758843 -394.90748 0 726000 -394.90748 -394.90748 -0.018880783 0.127319 -0.14525368 -0.03870767 -394.90748 0 726100 -394.90748 -394.90748 0.026043185 0.0029477794 0.043876111 0.031305664 -394.90748 0 726200 -394.90748 -394.90748 4.0573059e-05 0.0023132103 -0.0040480651 0.001856574 -394.90748 0 726300 -394.90748 -394.90748 9.352599e-07 -1.6837762e-06 6.1311511e-06 -1.6415952e-06 -394.90748 0 726400 -394.90748 -394.90748 3.2615053e-07 -3.3522421e-06 -6.8455467e-06 1.117624e-05 -394.90748 0 726500 -394.90748 -394.90748 -7.8862279e-08 7.2957055e-08 8.1322413e-08 -3.9086631e-07 -394.90748 0 726600 -394.90748 -394.90748 3.686847e-10 1.0165536e-08 -1.2689292e-08 3.6298101e-09 -394.90748 0 726700 -394.90748 -394.90748 -9.8932546e-10 -3.4519588e-10 -8.3055518e-11 -2.539725e-09 -394.90748 0 726754 -394.90748 -394.90748 -1.3690215e-09 -5.1770134e-10 -6.2529128e-11 -3.526834e-09 -394.90748 0 Loop time of 1.38725 on 1 procs for 993 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.907318241 -394.907476882 -394.907476882 Force two-norm initial, final = 0.199376 4.42418e-12 Force max component initial, final = 0.194378 4.23867e-12 Final line search alpha, max atom move = 1 4.23867e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2328 | 1.2328 | 1.2328 | 0.0 | 88.86 Neigh | 0.021077 | 0.021077 | 0.021077 | 0.0 | 1.52 Comm | 0.028435 | 0.028435 | 0.028435 | 0.0 | 2.05 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.08 Other | | 0.1037 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 45 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 : 726754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726754 -394.90707 -394.90707 63.248585 16.958371 49.316637 123.47075 -394.90707 0 726800 -394.90714 -394.90714 -6.7135112 -8.0530605 -10.658503 -1.4289697 -394.90714 0 726900 -394.90714 -394.90714 0.63960423 0.11716146 0.74400433 1.0576469 -394.90714 0 727000 -394.90714 -394.90714 -0.16365821 -0.19565494 -0.13336683 -0.16195287 -394.90714 0 727100 -394.90714 -394.90714 0.00032951713 0.0025048601 -0.002328987 0.00081267833 -394.90714 0 727118 -394.90714 -394.90714 -0.0012124267 0.0020688808 -0.0012953531 -0.0044108078 -394.90714 0 Loop time of 0.385749 on 1 procs for 364 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 = -394.907065278 -394.907144555 -394.907144555 Force two-norm initial, final = 0.161943 6.14911e-06 Force max component initial, final = 0.148416 5.30179e-06 Final line search alpha, max atom move = 1 5.30179e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32274 | 0.32274 | 0.32274 | 0.0 | 83.67 Neigh | 0.020237 | 0.020237 | 0.020237 | 0.0 | 5.25 Comm | 0.010973 | 0.010973 | 0.010973 | 0.0 | 2.84 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.02 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.10 Other | | 0.03133 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 727118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727118 -394.91961 -394.91961 46.60971 -7.95717 81.236138 66.550162 -394.91961 0 727200 -394.91967 -394.91967 2.4333168 2.4715081 2.9973945 1.8310477 -394.91967 0 727300 -394.91967 -394.91967 0.028216495 -0.064285604 0.27135055 -0.12241547 -394.91967 0 727400 -394.91967 -394.91967 0.0090622154 0.00085453048 0.010436168 0.015895948 -394.91967 0 727500 -394.91967 -394.91967 -0.00089413014 0.0041220646 0.0021725311 -0.0089769861 -394.91967 0 727600 -394.91967 -394.91967 -0.0002038812 7.6657969e-05 -0.0004891515 -0.00019915008 -394.91967 0 727700 -394.91967 -394.91967 -4.7239836e-05 -0.0001106267 3.9276748e-05 -7.036956e-05 -394.91967 0 727800 -394.91967 -394.91967 -4.4961302e-05 -4.7521929e-05 -5.1327464e-05 -3.6034514e-05 -394.91967 0 727811 -394.91967 -394.91967 5.9285937e-05 3.1891397e-05 7.753793e-05 6.8428486e-05 -394.91967 0 Loop time of 1.06373 on 1 procs for 693 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.919607978 -394.919672451 -394.919672451 Force two-norm initial, final = 0.129048 1.39108e-07 Force max component initial, final = 0.0976574 9.32088e-08 Final line search alpha, max atom move = 1 9.32088e-08 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96787 | 0.96787 | 0.96787 | 0.0 | 90.99 Neigh | 0.013979 | 0.013979 | 0.013979 | 0.0 | 1.31 Comm | 0.019476 | 0.019476 | 0.019476 | 0.0 | 1.83 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.07 Other | | 0.06154 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 727811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727811 -394.94162 -394.94162 26.147132 -34.592408 108.76837 4.26544 -394.94162 0 727900 -394.94176 -394.94176 -1.045352 -0.3389663 0.56472315 -3.3618129 -394.94176 0 728000 -394.94176 -394.94176 -0.4405329 -0.31326405 -1.1061485 0.09781385 -394.94176 0 728100 -394.94176 -394.94176 0.31788154 0.010384799 0.35622858 0.58703124 -394.94176 0 728200 -394.94176 -394.94176 0.367402 0.64275916 0.5279618 -0.06851497 -394.94176 0 728300 -394.94176 -394.94176 -0.07231466 -0.14699217 -0.1423428 0.072390993 -394.94176 0 728400 -394.94176 -394.94176 -0.045259602 -0.061315524 -0.14324364 0.068780356 -394.94176 0 728500 -394.94176 -394.94176 -0.058442345 -0.13376206 -0.024763607 -0.016801365 -394.94176 0 728600 -394.94176 -394.94176 -0.0085293673 -0.035208986 0.020017248 -0.010396364 -394.94176 0 728700 -394.94176 -394.94176 0.017624788 -0.0024347046 -0.0047543574 0.060063425 -394.94176 0 728800 -394.94176 -394.94176 0.015193892 0.015795163 0.0085085493 0.021277965 -394.94176 0 728900 -394.94176 -394.94176 -0.0093426945 -0.029255349 -0.030263478 0.031490743 -394.94176 0 729000 -394.94176 -394.94176 -0.0033740285 -0.002561392 -0.0030841331 -0.0044765605 -394.94176 0 729100 -394.94176 -394.94176 -0.00017562285 -7.4751708e-05 -0.0002174602 -0.00023465664 -394.94176 0 729200 -394.94176 -394.94176 -0.00011831599 -0.00056437598 0.00024416322 -3.473522e-05 -394.94176 0 729300 -394.94176 -394.94176 7.9927188e-07 5.8960098e-07 9.5195571e-07 8.5625895e-07 -394.94176 0 729400 -394.94176 -394.94176 2.1134575e-11 2.1425181e-09 -2.9370277e-09 8.5791331e-10 -394.94176 0 729407 -394.94176 -394.94176 -1.74454e-09 -3.4549836e-09 -8.2457331e-10 -9.5406327e-10 -394.94176 0 Loop time of 2.25733 on 1 procs for 1596 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.941621949 -394.941759093 -394.941759093 Force two-norm initial, final = 0.14233 5.61961e-12 Force max component initial, final = 0.130762 4.1541e-12 Final line search alpha, max atom move = 1 4.1541e-12 Iterations, force evaluations = 1596 3192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9225 | 1.9225 | 1.9225 | 0.0 | 85.17 Neigh | 0.0015998 | 0.0015998 | 0.0015998 | 0.0 | 0.07 Comm | 0.05661 | 0.05661 | 0.05661 | 0.0 | 2.51 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.08 Other | | 0.2746 | | | 12.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 729407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729407 -394.9693 -394.9693 -3.2456649 -55.815232 114.75471 -68.676476 -394.9693 0 729500 -394.96964 -394.96964 2.3015559 -1.1012101 4.6098344 3.3960434 -394.96964 0 729600 -394.96964 -394.96964 -0.52367367 -0.54054913 -0.20092304 -0.82954884 -394.96964 0 729700 -394.96964 -394.96964 -0.22226176 -0.27824629 -0.25455897 -0.13398003 -394.96964 0 729800 -394.96964 -394.96964 0.035712468 0.016725521 0.11860072 -0.028188842 -394.96964 0 729900 -394.96964 -394.96964 -0.055189284 -0.044232728 -0.042533651 -0.078801472 -394.96964 0 Loop time of 0.807784 on 1 procs for 493 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.969302166 -394.969640706 -394.969640706 Force two-norm initial, final = 0.182255 0.000137736 Force max component initial, final = 0.13796 9.47428e-05 Final line search alpha, max atom move = 1 9.47428e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7151 | 0.7151 | 0.7151 | 0.0 | 88.53 Neigh | 0.020797 | 0.020797 | 0.020797 | 0.0 | 2.57 Comm | 0.027372 | 0.027372 | 0.027372 | 0.0 | 3.39 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.07 Other | | 0.04389 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 729900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729900 -394.99986 -394.99986 -50.421287 -77.478284 94.27162 -168.0572 -394.99986 0 730000 -395.00074 -395.00074 3.9252185 6.1109078 3.0220846 2.6426632 -395.00074 0 730100 -395.00075 -395.00075 3.6991156 3.3086356 3.9328273 3.8558841 -395.00075 0 730200 -395.00076 -395.00076 0.62559196 -0.85719541 -0.0040873412 2.7380586 -395.00076 0 730300 -395.00076 -395.00076 -0.027711559 -0.017898115 -0.023708558 -0.041528004 -395.00076 0 730400 -395.00076 -395.00076 -0.01880151 -0.0076742462 -0.030524392 -0.018205891 -395.00076 0 730500 -395.00076 -395.00076 -0.0050545159 -0.0060933931 -0.0086423127 -0.00042784183 -395.00076 0 730600 -395.00076 -395.00076 -0.0024576598 -0.0040099722 0.0015202683 -0.0048832756 -395.00076 0 730700 -395.00076 -395.00076 -8.1631809e-07 0.00049469966 5.405943e-05 -0.00055120804 -395.00076 0 730800 -395.00076 -395.00076 4.9162754e-08 -8.9929267e-07 8.4951555e-07 1.9726538e-07 -395.00076 0 730849 -395.00076 -395.00076 8.6977126e-09 -8.4345901e-08 6.3106388e-08 4.7332651e-08 -395.00076 0 Loop time of 1.1072 on 1 procs for 949 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.999855974 -395.000755334 -395.000755334 Force two-norm initial, final = 0.261682 1.42182e-10 Force max component initial, final = 0.202031 1.01393e-10 Final line search alpha, max atom move = 1 1.01393e-10 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94716 | 0.94716 | 0.94716 | 0.0 | 85.55 Neigh | 0.032713 | 0.032713 | 0.032713 | 0.0 | 2.95 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 3.88 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.09 Other | | 0.08313 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 730849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730849 -395.03337 -395.03337 -111.67651 -96.492536 50.83575 -289.37274 -395.03337 0 730900 -395.03519 -395.03519 18.534031 29.370285 -7.2971736 33.528982 -395.03519 0 731000 -395.03532 -395.03532 1.7775711 1.7327298 1.7109364 1.889047 -395.03532 0 731100 -395.03533 -395.03533 0.28201251 0.063173513 0.39479827 0.38806575 -395.03533 0 731200 -395.03533 -395.03533 0.30687541 0.22291315 0.28265169 0.4150614 -395.03533 0 731300 -395.03533 -395.03533 0.15716581 0.069398465 0.26060482 0.14149414 -395.03533 0 731400 -395.03533 -395.03533 0.057698887 0.16914339 -0.030473928 0.034427197 -395.03533 0 731500 -395.03533 -395.03533 0.15007129 0.33913434 0.13013218 -0.019052652 -395.03533 0 731600 -395.03533 -395.03533 -0.035148768 -0.18477446 -0.054919647 0.1342478 -395.03533 0 731700 -395.03533 -395.03533 0.083260175 0.0073566219 0.11332624 0.12909767 -395.03533 0 731800 -395.03533 -395.03533 0.04756459 0.055405606 0.049248774 0.038039391 -395.03533 0 731824 -395.03533 -395.03533 0.030044395 0.039610819 0.0084495821 0.042072785 -395.03533 0 Loop time of 1.23472 on 1 procs for 975 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.033373833 -395.035326539 -395.035326539 Force two-norm initial, final = 0.387867 7.43222e-05 Force max component initial, final = 0.347818 5.05775e-05 Final line search alpha, max atom move = 1 5.05775e-05 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 83.63 Neigh | 0.051965 | 0.051965 | 0.051965 | 0.0 | 4.21 Comm | 0.042463 | 0.042463 | 0.042463 | 0.0 | 3.44 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.02 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.08 Other | | 0.1064 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 731824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731824 -395.0687 -395.0687 -98.886035 -35.174202 0.75501479 -262.23892 -395.0687 0 731900 -395.07001 -395.07001 -18.745366 -31.052986 -1.3958065 -23.787306 -395.07001 0 732000 -395.07002 -395.07002 -1.1817568 -2.5606651 -0.73168888 -0.25291635 -395.07002 0 732100 -395.07002 -395.07002 -0.61762528 -1.2738442 -0.4945498 -0.084481827 -395.07002 0 732200 -395.07002 -395.07002 -0.40401867 -0.85137583 -0.22466348 -0.13601672 -395.07002 0 732300 -395.07002 -395.07002 0.32584407 0.39164312 0.028071464 0.55781764 -395.07002 0 732400 -395.07002 -395.07002 0.1245192 0.12559288 0.20699214 0.040972582 -395.07002 0 732500 -395.07002 -395.07002 0.092324747 0.038553555 0.081097962 0.15732272 -395.07002 0 732600 -395.07002 -395.07002 -0.0048866009 0.007408886 -0.007907113 -0.014161576 -395.07002 0 732700 -395.07002 -395.07002 -0.015364526 -0.032784609 -0.0068797507 -0.0064292196 -395.07002 0 732800 -395.07002 -395.07002 -0.0062125649 -0.0056970284 -0.0011600955 -0.011780571 -395.07002 0 732900 -395.07002 -395.07002 -0.0069817271 -0.0013382786 -0.0034839031 -0.016123 -395.07002 0 733000 -395.07002 -395.07002 -3.6975215e-05 -3.6118516e-05 -3.8700863e-05 -3.6106267e-05 -395.07002 0 733100 -395.07002 -395.07002 -8.8483393e-07 2.1509451e-06 -4.221644e-06 -5.8380287e-07 -395.07002 0 733200 -395.07002 -395.07002 -7.6536778e-08 -1.7383181e-08 -3.537531e-07 1.4152595e-07 -395.07002 0 733300 -395.07002 -395.07002 -1.1319886e-08 -7.6656001e-09 -1.4388015e-08 -1.1906042e-08 -395.07002 0 733345 -395.07002 -395.07002 1.3414096e-10 -1.6060482e-10 1.9346247e-09 -1.371597e-09 -395.07002 0 Loop time of 2.9999 on 1 procs for 1521 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.068701938 -395.070022663 -395.070022663 Force two-norm initial, final = 0.331938 3.51519e-12 Force max component initial, final = 0.31512 2.32411e-12 Final line search alpha, max atom move = 1 2.32411e-12 Iterations, force evaluations = 1521 3042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5807 | 2.5807 | 2.5807 | 0.0 | 86.03 Neigh | 0.032533 | 0.032533 | 0.032533 | 0.0 | 1.08 Comm | 0.061984 | 0.061984 | 0.061984 | 0.0 | 2.07 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.01 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.05 Other | | 0.3228 | | | 10.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733345 -395.09671 -395.09671 -65.963535 39.761105 -44.84001 -192.8117 -395.09671 0 733400 -395.09735 -395.09735 -13.287017 -23.105502 9.3575639 -26.113112 -395.09735 0 733500 -395.09736 -395.09736 0.062787429 -0.038907995 0.29154332 -0.064273042 -395.09736 0 733600 -395.09736 -395.09736 -0.23025446 -0.28934909 -0.29484048 -0.1065738 -395.09736 0 733700 -395.09736 -395.09736 0.069955627 0.2863309 0.08949496 -0.16595898 -395.09736 0 733800 -395.09736 -395.09736 0.11501535 0.019968113 0.16991652 0.15516141 -395.09736 0 733900 -395.09736 -395.09736 0.0079950885 0.0093949596 0.013617022 0.00097328343 -395.09736 0 733928 -395.09736 -395.09736 0.016604486 -0.0031469165 0.034304259 0.018656116 -395.09736 0 Loop time of 0.983919 on 1 procs for 583 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.096705902 -395.097364429 -395.097364429 Force two-norm initial, final = 0.251545 4.9092e-05 Force max component initial, final = 0.231645 4.12093e-05 Final line search alpha, max atom move = 1 4.12093e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87794 | 0.87794 | 0.87794 | 0.0 | 89.23 Neigh | 0.017823 | 0.017823 | 0.017823 | 0.0 | 1.81 Comm | 0.027439 | 0.027439 | 0.027439 | 0.0 | 2.79 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.06 Other | | 0.06001 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 733928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733928 -395.11313 -395.11313 -13.405199 158.63187 -68.81881 -130.02866 -395.11313 0 734000 -395.11344 -395.11344 0.61683111 1.45924 0.42245606 -0.031202774 -395.11344 0 734100 -395.11345 -395.11345 0.3859054 0.37727127 0.35527162 0.42517332 -395.11345 0 734200 -395.11345 -395.11345 0.47212437 0.28747904 0.60149945 0.52739463 -395.11345 0 734265 -395.11345 -395.11345 0.037797352 0.050714212 0.076705218 -0.014027376 -395.11345 0 Loop time of 0.338998 on 1 procs for 337 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113125385 -395.11344886 -395.11344886 Force two-norm initial, final = 0.263179 0.000120945 Force max component initial, final = 0.190554 9.21485e-05 Final line search alpha, max atom move = 1 9.21485e-05 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27897 | 0.27897 | 0.27897 | 0.0 | 82.29 Neigh | 0.022849 | 0.022849 | 0.022849 | 0.0 | 6.74 Comm | 0.0099578 | 0.0099578 | 0.0099578 | 0.0 | 2.94 Output | 6.2704e-05 | 6.2704e-05 | 6.2704e-05 | 0.0 | 0.02 Modify | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.09 Other | | 0.02685 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 734265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734265 -395.11801 -395.11801 42.18366 250.74646 -67.383754 -56.811722 -395.11801 0 734300 -395.11811 -395.11811 6.0269395 2.9410888 9.8150009 5.3247289 -395.11811 0 734400 -395.11812 -395.11812 -0.33439098 0.080944961 -1.2210519 0.13693401 -395.11812 0 734500 -395.11812 -395.11812 -0.080045549 -0.19639176 -0.40355347 0.35980858 -395.11812 0 734600 -395.11812 -395.11812 0.24403388 0.13881656 0.15307759 0.44020749 -395.11812 0 734700 -395.11812 -395.11812 -0.059759392 -0.00038971175 -0.081827409 -0.097061057 -395.11812 0 734800 -395.11812 -395.11812 -0.059428869 -0.077630072 -0.00054810214 -0.10010843 -395.11812 0 734900 -395.11812 -395.11812 -0.020428495 -0.039903653 -0.023977641 0.0025958088 -395.11812 0 735000 -395.11812 -395.11812 0.0038396095 0.00063095446 0.0037598393 0.0071280349 -395.11812 0 735100 -395.11812 -395.11812 -4.5648828e-05 -0.00022553701 0.00052032656 -0.00043173604 -395.11812 0 735200 -395.11812 -395.11812 0.0019064481 0.0016213784 0.0020717172 0.0020262488 -395.11812 0 735300 -395.11812 -395.11812 -8.561597e-06 2.6074661e-05 -0.00010363618 5.1876731e-05 -395.11812 0 735400 -395.11812 -395.11812 1.6630558e-07 -1.8624778e-07 4.1389389e-07 2.7127064e-07 -395.11812 0 735500 -395.11812 -395.11812 2.7998439e-08 2.451227e-08 2.9871402e-08 2.9611645e-08 -395.11812 0 735600 -395.11812 -395.11812 -4.2384295e-11 -1.5514048e-09 3.4493657e-09 -2.0251138e-09 -395.11812 0 735699 -395.11812 -395.11812 3.0375318e-09 2.2961203e-09 5.0650923e-09 1.751383e-09 -395.11812 0 Loop time of 1.39458 on 1 procs for 1434 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.118011374 -395.118120777 -395.118120777 Force two-norm initial, final = 0.319536 7.10543e-12 Force max component initial, final = 0.301185 6.08534e-12 Final line search alpha, max atom move = 1 6.08534e-12 Iterations, force evaluations = 1434 2868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 86.97 Neigh | 0.00651 | 0.00651 | 0.00651 | 0.0 | 0.47 Comm | 0.047243 | 0.047243 | 0.047243 | 0.0 | 3.39 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.02 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.09 Other | | 0.1263 | | | 9.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 735699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735699 -395.11468 -395.11468 49.406614 210.75841 -64.352878 1.8143065 -395.11468 0 735700 -395.11472 -395.11472 -88.538399 -42.154395 -121.37678 -102.08402 -395.11472 0 735800 -395.11475 -395.11475 -0.44316076 0.14088729 -0.71522138 -0.75514818 -395.11475 0 735900 -395.11475 -395.11475 -0.19359102 -0.28418353 -0.027832103 -0.26875742 -395.11475 0 736000 -395.11475 -395.11475 -0.14262021 -0.21576192 -0.30674213 0.094643413 -395.11475 0 736100 -395.11475 -395.11475 -0.019347557 -0.021819274 -0.047275398 0.011052001 -395.11475 0 736200 -395.11475 -395.11475 -0.039803436 -0.040918204 -0.019377656 -0.059114446 -395.11475 0 736300 -395.11475 -395.11475 -0.025865604 -0.041552729 -0.024783693 -0.011260392 -395.11475 0 736400 -395.11475 -395.11475 -0.034056649 -0.020231521 -0.023413433 -0.058524992 -395.11475 0 736500 -395.11475 -395.11475 -0.0057756214 -0.0087085093 -0.012329658 0.0037113027 -395.11475 0 736600 -395.11475 -395.11475 -0.00046424538 -0.00080643301 -0.0021054711 0.0015191679 -395.11475 0 736700 -395.11475 -395.11475 -0.00019397361 -0.00025466969 -0.00025638487 -7.086628e-05 -395.11475 0 736800 -395.11475 -395.11475 1.8350908e-07 1.0445133e-05 -4.1924152e-06 -5.7021907e-06 -395.11475 0 736900 -395.11475 -395.11475 -4.8281149e-08 -3.3549096e-08 -2.1216793e-07 1.0087357e-07 -395.11475 0 737000 -395.11475 -395.11475 2.5497865e-09 -9.5549529e-11 3.3457918e-09 4.3991172e-09 -395.11475 0 737100 -395.11475 -395.11475 -5.565203e-10 -1.7831192e-09 -3.1414725e-09 3.2550308e-09 -395.11475 0 737142 -395.11475 -395.11475 5.8938958e-11 -2.550127e-10 4.2291653e-10 8.9130479e-12 -395.11475 0 Loop time of 1.75192 on 1 procs for 1443 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.11468369 -395.114750246 -395.114750246 Force two-norm initial, final = 0.265098 9.89952e-13 Force max component initial, final = 0.25316 5.08131e-13 Final line search alpha, max atom move = 1 5.08131e-13 Iterations, force evaluations = 1443 2886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5811 | 1.5811 | 1.5811 | 0.0 | 90.25 Neigh | 0.0025041 | 0.0025041 | 0.0025041 | 0.0 | 0.14 Comm | 0.044695 | 0.044695 | 0.044695 | 0.0 | 2.55 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.02 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.08 Other | | 0.1218 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 737142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737142 -395.10646 -395.10646 41.622943 127.55072 -60.281448 57.599561 -395.10646 0 737200 -395.10664 -395.10664 1.6637368 2.0262916 1.812053 1.1528658 -395.10664 0 737300 -395.10664 -395.10664 0.068376084 0.015812937 0.18000255 0.0093127649 -395.10664 0 737400 -395.10664 -395.10664 -0.0098461097 -0.020326843 -0.012806191 0.0035947044 -395.10664 0 737500 -395.10664 -395.10664 -0.0027251661 0.0021428577 -0.00092737934 -0.0093909767 -395.10664 0 737600 -395.10664 -395.10664 -0.00012280243 -0.0009633888 -0.00049773963 0.0010927211 -395.10664 0 737700 -395.10664 -395.10664 0.00030440249 0.00039330277 1.4038475e-05 0.00050586621 -395.10664 0 737800 -395.10664 -395.10664 0.00011453431 0.00017933073 0.00013007401 3.4198185e-05 -395.10664 0 737900 -395.10664 -395.10664 -1.2604446e-05 -2.5057643e-05 -3.8724439e-06 -8.8832518e-06 -395.10664 0 738000 -395.10664 -395.10664 -9.1844581e-09 -3.2816343e-08 4.4947152e-08 -3.9684184e-08 -395.10664 0 738064 -395.10664 -395.10664 -5.0357238e-10 2.0129882e-09 2.1855934e-09 -5.7092988e-09 -395.10664 0 Loop time of 1.61784 on 1 procs for 922 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10645674 -395.106638235 -395.106638235 Force two-norm initial, final = 0.186705 7.98271e-12 Force max component initial, final = 0.153225 6.85879e-12 Final line search alpha, max atom move = 1 6.85879e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 88.70 Neigh | 0.0058157 | 0.0058157 | 0.0058157 | 0.0 | 0.36 Comm | 0.02344 | 0.02344 | 0.02344 | 0.0 | 1.45 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.1524 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 738064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738064 -395.09359 -395.09359 24.026976 30.109237 -52.918629 94.890319 -395.09359 0 738100 -395.09392 -395.09392 -0.94699554 -2.9960727 2.4035224 -2.2484364 -395.09392 0 738200 -395.09393 -395.09393 -1.2344182 -2.868017 0.84238035 -1.677618 -395.09393 0 738300 -395.09393 -395.09393 0.063923269 0.093967429 -0.10349495 0.20129733 -395.09393 0 738400 -395.09393 -395.09393 -0.12851015 -0.08134349 -0.14799175 -0.15619522 -395.09393 0 738500 -395.09393 -395.09393 -0.0032963414 0.018135209 -0.012247494 -0.015776739 -395.09393 0 738600 -395.09393 -395.09393 -1.1153625e-05 -6.1528374e-05 1.1112719e-05 1.695478e-05 -395.09393 0 738700 -395.09393 -395.09393 -2.6329449e-07 -3.4369246e-07 1.6841079e-08 -4.6303209e-07 -395.09393 0 738800 -395.09393 -395.09393 -2.2269527e-09 -3.7281034e-09 -3.0630194e-09 1.1026453e-10 -395.09393 0 738828 -395.09393 -395.09393 -2.9405235e-09 4.0286211e-10 -4.2016353e-09 -5.0227974e-09 -395.09393 0 Loop time of 0.912081 on 1 procs for 764 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.093593048 -395.093934552 -395.093934552 Force two-norm initial, final = 0.146021 8.8054e-12 Force max component initial, final = 0.114001 6.0341e-12 Final line search alpha, max atom move = 1 6.0341e-12 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7847 | 0.7847 | 0.7847 | 0.0 | 86.03 Neigh | 0.013047 | 0.013047 | 0.013047 | 0.0 | 1.43 Comm | 0.019829 | 0.019829 | 0.019829 | 0.0 | 2.17 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.08 Other | | 0.09361 | | | 10.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 738828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738828 -395.07265 -395.07265 -19.19696 -105.50701 -50.718393 98.63452 -395.07265 0 738900 -395.07305 -395.07305 7.1731925 6.4950553 8.7849727 6.2395495 -395.07305 0 739000 -395.07305 -395.07305 -0.2432772 0.16839834 -0.96795374 0.069723805 -395.07305 0 739100 -395.07305 -395.07305 0.15545444 0.2457617 0.065516013 0.1550856 -395.07305 0 739200 -395.07305 -395.07305 0.1142414 0.12432227 0.17714115 0.04126079 -395.07305 0 739300 -395.07305 -395.07305 -9.3631428e-05 -0.00040929294 -6.3990837e-05 0.00019238949 -395.07305 0 739360 -395.07305 -395.07305 -0.00062343385 -0.00028146602 -0.00084920962 -0.00073962592 -395.07305 0 Loop time of 1.00446 on 1 procs for 532 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072654474 -395.073049535 -395.073049535 Force two-norm initial, final = 0.193979 1.57757e-06 Force max component initial, final = 0.126766 1.02032e-06 Final line search alpha, max atom move = 1 1.02032e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85499 | 0.85499 | 0.85499 | 0.0 | 85.12 Neigh | 0.015487 | 0.015487 | 0.015487 | 0.0 | 1.54 Comm | 0.041135 | 0.041135 | 0.041135 | 0.0 | 4.10 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.06 Other | | 0.09215 | | | 9.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 38 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 : 739360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739360 -395.03985 -395.03985 -60.968884 -232.51625 -58.402887 108.01248 -395.03985 0 739400 -395.04034 -395.04034 -6.1969222 -7.0274021 -4.0330408 -7.5303237 -395.04034 0 739500 -395.04035 -395.04035 -0.34566072 -0.021505217 -1.1975087 0.1820318 -395.04035 0 739600 -395.04035 -395.04035 0.067914412 0.13694128 0.044883459 0.021918496 -395.04035 0 739700 -395.04035 -395.04035 0.068683179 0.22498888 -0.060392264 0.041452916 -395.04035 0 739800 -395.04035 -395.04035 -0.026594979 -0.052390096 0.0068000241 -0.034194864 -395.04035 0 739900 -395.04035 -395.04035 -0.015798182 -0.024514734 -0.0081943161 -0.014685496 -395.04035 0 740000 -395.04035 -395.04035 -0.039836303 -0.079411491 -0.01496512 -0.025132299 -395.04035 0 740100 -395.04035 -395.04035 -0.047073991 -0.036679839 -0.064931058 -0.039611075 -395.04035 0 740200 -395.04035 -395.04035 -0.00064343502 -0.00049744899 -0.00077250732 -0.00066034876 -395.04035 0 740300 -395.04035 -395.04035 -8.2878263e-07 -2.4946238e-06 1.0283726e-06 -1.0200968e-06 -395.04035 0 740400 -395.04035 -395.04035 -1.6282437e-08 -1.3070033e-07 9.6191061e-08 -1.4338041e-08 -395.04035 0 740485 -395.04035 -395.04035 3.6869412e-09 2.0548586e-09 2.6805683e-09 6.3253967e-09 -395.04035 0 Loop time of 1.32083 on 1 procs for 1125 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039852522 -395.040354321 -395.040354321 Force two-norm initial, final = 0.323292 8.66873e-12 Force max component initial, final = 0.279367 7.59782e-12 Final line search alpha, max atom move = 1 7.59782e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1391 | 1.1391 | 1.1391 | 0.0 | 86.24 Neigh | 0.024833 | 0.024833 | 0.024833 | 0.0 | 1.88 Comm | 0.030052 | 0.030052 | 0.030052 | 0.0 | 2.28 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.09 Other | | 0.1255 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 26 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 : 740485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740485 -394.99597 -394.99597 -7.2796711 -179.31159 -55.702024 213.1746 -394.99597 0 740500 -394.99707 -394.99707 -1.3051993 -12.448671 -1.7628099 10.295883 -394.99707 0 740600 -394.99721 -394.99721 0.2139314 0.63499954 0.17025752 -0.16346287 -394.99721 0 740700 -394.99721 -394.99721 0.12364414 -0.50641649 0.86442875 0.012920151 -394.99721 0 740800 -394.99721 -394.99721 0.17496408 -0.013826919 0.24038547 0.29833369 -394.99721 0 740900 -394.99721 -394.99721 0.37806198 0.13968603 0.41559032 0.5789096 -394.99721 0 741000 -394.99721 -394.99721 0.10364617 0.011425556 0.31454062 -0.015027679 -394.99721 0 741100 -394.99721 -394.99721 0.084627831 0.055490994 0.042305037 0.15608746 -394.99721 0 741200 -394.99721 -394.99721 0.12683757 0.15932018 0.096755121 0.12443741 -394.99721 0 741300 -394.99721 -394.99721 0.009747737 -0.0030188022 0.022842137 0.009419876 -394.99721 0 741400 -394.99721 -394.99721 0.009782904 0.011410462 0.014982664 0.0029555862 -394.99721 0 741500 -394.99721 -394.99721 0.00046404499 0.00036809364 -8.1004844e-05 0.0011050462 -394.99721 0 741600 -394.99721 -394.99721 -6.7460016e-07 -1.1682487e-06 -1.1159537e-06 2.6040191e-07 -394.99721 0 741700 -394.99721 -394.99721 6.3779777e-08 6.325908e-08 6.6075856e-08 6.2004394e-08 -394.99721 0 741800 -394.99721 -394.99721 1.9653916e-08 -6.9085586e-08 6.3291474e-08 6.475586e-08 -394.99721 0 741843 -394.99721 -394.99721 -4.9457776e-09 -4.3840711e-09 1.1631707e-09 -1.1616432e-08 -394.99721 0 Loop time of 2.12775 on 1 procs for 1358 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.995974491 -394.997214413 -394.997214413 Force two-norm initial, final = 0.356905 1.70895e-11 Force max component initial, final = 0.256112 1.39528e-11 Final line search alpha, max atom move = 1 1.39528e-11 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8035 | 1.8035 | 1.8035 | 0.0 | 84.76 Neigh | 0.02416 | 0.02416 | 0.02416 | 0.0 | 1.14 Comm | 0.10055 | 0.10055 | 0.10055 | 0.0 | 4.73 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.01 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.06 Other | | 0.1979 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 741843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741843 -394.96445 -394.96445 49.865316 45.33279 -97.467383 201.73054 -394.96445 0 741900 -394.96497 -394.96497 1.7026679 2.9154118 1.9096478 0.28294418 -394.96497 0 742000 -394.96499 -394.96499 -1.9523821 -0.88323847 -2.5332174 -2.4406905 -394.96499 0 742100 -394.96499 -394.96499 1.0645854 0.44636841 0.88692099 1.8604667 -394.96499 0 742200 -394.96499 -394.96499 0.024309773 0.11442818 -0.021554752 -0.019944106 -394.96499 0 742300 -394.96499 -394.96499 -0.029144613 -0.051739265 -0.041738174 0.0060435992 -394.96499 0 742400 -394.96499 -394.96499 -0.037928371 -0.030108664 -0.029668607 -0.05400784 -394.96499 0 742500 -394.96499 -394.96499 -0.022215779 0.0015712216 -0.032758871 -0.035459687 -394.96499 0 742600 -394.96499 -394.96499 0.013233305 -0.0073692304 0.025441907 0.021627238 -394.96499 0 742700 -394.96499 -394.96499 0.01397341 -0.0026000553 0.020225068 0.024295219 -394.96499 0 742800 -394.96499 -394.96499 0.0075739115 0.0054858254 0.014920417 0.0023154917 -394.96499 0 742900 -394.96499 -394.96499 0.00044217952 -0.00084301252 0.0019762143 0.00019333681 -394.96499 0 743000 -394.96499 -394.96499 1.4900227e-05 -6.7253494e-05 4.638053e-05 6.5573644e-05 -394.96499 0 743100 -394.96499 -394.96499 -1.4866174e-07 -4.8900305e-07 2.4652556e-06 -2.4222378e-06 -394.96499 0 743164 -394.96499 -394.96499 1.9717329e-09 -2.6905443e-08 9.8604338e-09 2.2960207e-08 -394.96499 0 Loop time of 1.86657 on 1 procs for 1321 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.964449532 -394.964993479 -394.964993479 Force two-norm initial, final = 0.280569 1.16019e-10 Force max component initial, final = 0.242375 3.2329e-11 Final line search alpha, max atom move = 1 3.2329e-11 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6447 | 1.6447 | 1.6447 | 0.0 | 88.11 Neigh | 0.047733 | 0.047733 | 0.047733 | 0.0 | 2.56 Comm | 0.035399 | 0.035399 | 0.035399 | 0.0 | 1.90 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.01 Modify | 0.0012872 | 0.0012872 | 0.0012872 | 0.0 | 0.07 Other | | 0.1372 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 58 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 : 743164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743164 -394.91501 -394.91501 107.78444 -44.305666 -4.9387308 372.59772 -394.91501 0 743200 -394.91791 -394.91791 -9.1645405 -6.9925576 -11.114088 -9.386976 -394.91791 0 743300 -394.91805 -394.91805 -4.5163706 8.5511761 -14.049921 -8.0503671 -394.91805 0 743400 -394.91808 -394.91808 -1.1564556 -0.40577889 -1.7485934 -1.3149946 -394.91808 0 743500 -394.91808 -394.91808 -0.19996217 -0.58497881 0.087939741 -0.10284745 -394.91808 0 743600 -394.91808 -394.91808 -0.0042146914 0.079199954 -0.014157692 -0.077686336 -394.91808 0 743700 -394.91808 -394.91808 0.008518268 -0.059231678 0.0059418198 0.078844662 -394.91808 0 743800 -394.91808 -394.91808 0.00038965485 0.0020671184 -0.0028741162 0.0019759623 -394.91808 0 743900 -394.91808 -394.91808 -0.0019053075 -0.0013835327 -0.0028865394 -0.0014458504 -394.91808 0 744000 -394.91808 -394.91808 -0.00013008187 -0.00027036636 0.00036838355 -0.0004882628 -394.91808 0 744086 -394.91808 -394.91808 -6.9091559e-06 1.3986841e-05 -1.8812051e-05 -1.5902258e-05 -394.91808 0 Loop time of 1.19979 on 1 procs for 922 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.915013127 -394.918076025 -394.918076025 Force two-norm initial, final = 0.477664 3.6477e-08 Force max component initial, final = 0.447717 2.26098e-08 Final line search alpha, max atom move = 1 2.26098e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0278 | 1.0278 | 1.0278 | 0.0 | 85.66 Neigh | 0.032031 | 0.032031 | 0.032031 | 0.0 | 2.67 Comm | 0.028418 | 0.028418 | 0.028418 | 0.0 | 2.37 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.0010102 | 0.0010102 | 0.0010102 | 0.0 | 0.08 Other | | 0.1104 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 744086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744086 -394.87267 -394.87267 104.5745 -11.877122 -7.9876593 333.58827 -394.87267 0 744100 -394.87453 -394.87453 -14.949204 -11.977617 -3.3109076 -29.559088 -394.87453 0 744200 -394.87495 -394.87495 1.4446938 1.2834474 0.81454067 2.2360933 -394.87495 0 744300 -394.87496 -394.87496 0.15908904 -0.21820953 0.46611848 0.22935816 -394.87496 0 744400 -394.87496 -394.87496 0.00077898614 -0.013739822 0.039866393 -0.023789613 -394.87496 0 744483 -394.87496 -394.87496 -0.014506566 -0.010953459 -0.024969577 -0.0075966624 -394.87496 0 Loop time of 0.495419 on 1 procs for 397 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.872669315 -394.874955519 -394.874955519 Force two-norm initial, final = 0.424578 3.49558e-05 Force max component initial, final = 0.400946 3.00178e-05 Final line search alpha, max atom move = 1 3.00178e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39678 | 0.39678 | 0.39678 | 0.0 | 80.09 Neigh | 0.038338 | 0.038338 | 0.038338 | 0.0 | 7.74 Comm | 0.023441 | 0.023441 | 0.023441 | 0.0 | 4.73 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.09 Other | | 0.03633 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 83 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 : 744483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744483 -394.8332 -394.8332 103.36405 1.8093359 -11.3308 319.6136 -394.8332 0 744500 -394.8349 -394.8349 6.847386 13.418395 4.6499911 2.4737722 -394.8349 0 744600 -394.83507 -394.83507 -10.685179 -10.122464 -8.7446899 -13.188382 -394.83507 0 744700 -394.83507 -394.83507 -0.97340293 -1.035523 -0.49783639 -1.3868494 -394.83507 0 744800 -394.83507 -394.83507 -0.37409463 -0.46793859 -0.47673596 -0.17760934 -394.83507 0 744900 -394.83507 -394.83507 -0.014088005 0.0051284078 -0.015994701 -0.031397722 -394.83507 0 745000 -394.83507 -394.83507 0.046249543 0.081366746 0.015572298 0.041809585 -394.83507 0 745100 -394.83507 -394.83507 0.0018760614 -0.00051921064 0.004464296 0.001683099 -394.83507 0 745200 -394.83507 -394.83507 -0.0029827103 0.014167462 -0.0094054506 -0.013710142 -394.83507 0 745300 -394.83507 -394.83507 1.9420248e-06 2.7604302e-05 3.2557257e-05 -5.4335484e-05 -394.83507 0 745400 -394.83507 -394.83507 1.5255366e-06 1.984233e-06 1.1213704e-06 1.4710064e-06 -394.83507 0 745500 -394.83507 -394.83507 4.8225394e-09 5.2894075e-09 3.6799981e-09 5.4982124e-09 -394.83507 0 745583 -394.83507 -394.83507 1.1491936e-08 1.82874e-08 4.3196155e-09 1.1868791e-08 -394.83507 0 Loop time of 1.45436 on 1 procs for 1100 steps with 116 atoms 75.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.83319636 -394.835070246 -394.835070246 Force two-norm initial, final = 0.403876 2.77613e-11 Force max component initial, final = 0.384236 2.19912e-11 Final line search alpha, max atom move = 1 2.19912e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.234 | 1.234 | 1.234 | 0.0 | 84.85 Neigh | 0.031887 | 0.031887 | 0.031887 | 0.0 | 2.19 Comm | 0.053296 | 0.053296 | 0.053296 | 0.0 | 3.66 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.02 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.08 Other | | 0.1338 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 70 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 : 745583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745583 -394.79785 -394.79785 112.37597 25.235867 -11.447585 323.33963 -394.79785 0 745600 -394.79931 -394.79931 14.70536 30.480818 17.402155 -3.7668937 -394.79931 0 745700 -394.79952 -394.79952 -1.1421885 -0.92573272 -1.9160903 -0.58474262 -394.79952 0 745800 -394.79952 -394.79952 0.012013669 0.30429936 -0.30935178 0.041093423 -394.79952 0 745900 -394.79952 -394.79952 0.20090455 0.28911659 0.33141829 -0.017821231 -394.79952 0 746000 -394.79952 -394.79952 0.10445036 0.34081236 -0.21644539 0.18898412 -394.79952 0 746100 -394.79952 -394.79952 0.014329912 0.024018518 0.0042791662 0.014692053 -394.79952 0 746200 -394.79952 -394.79952 0.00023237647 0.00017342065 0.0003115229 0.00021218586 -394.79952 0 746300 -394.79952 -394.79952 5.1399168e-06 7.2983648e-06 7.3928537e-06 7.2853192e-07 -394.79952 0 746400 -394.79952 -394.79952 3.3232703e-08 2.4982937e-07 -2.1563515e-08 -1.2856774e-07 -394.79952 0 746442 -394.79952 -394.79952 -2.6404517e-09 -3.3609672e-09 -3.1480777e-09 -1.4123102e-09 -394.79952 0 Loop time of 1.53143 on 1 procs for 859 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.797850055 -394.799519154 -394.799519154 Force two-norm initial, final = 0.406183 9.37137e-12 Force max component initial, final = 0.388797 4.0424e-12 Final line search alpha, max atom move = 1 4.0424e-12 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.333 | 1.333 | 1.333 | 0.0 | 87.05 Neigh | 0.03796 | 0.03796 | 0.03796 | 0.0 | 2.48 Comm | 0.056643 | 0.056643 | 0.056643 | 0.0 | 3.70 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.06 Other | | 0.1027 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746442 -394.76839 -394.76839 121.71296 60.082966 -8.9709993 314.02693 -394.76839 0 746500 -394.76975 -394.76975 38.386134 51.646959 41.461254 22.050188 -394.76975 0 746600 -394.7698 -394.7698 1.2514233 0.8134217 -0.55822295 3.4990713 -394.7698 0 746700 -394.7698 -394.7698 -0.11650498 -0.24820447 -0.089556833 -0.011753628 -394.7698 0 746800 -394.7698 -394.7698 -0.20913812 -0.12296768 -0.26950077 -0.23494592 -394.7698 0 746811 -394.7698 -394.7698 0.038957334 0.032625749 0.050560273 0.033685981 -394.7698 0 Loop time of 0.738356 on 1 procs for 369 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768393456 -394.769796972 -394.769796972 Force two-norm initial, final = 0.397285 9.05054e-05 Force max component initial, final = 0.377682 6.08278e-05 Final line search alpha, max atom move = 1 6.08278e-05 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63298 | 0.63298 | 0.63298 | 0.0 | 85.73 Neigh | 0.036334 | 0.036334 | 0.036334 | 0.0 | 4.92 Comm | 0.010705 | 0.010705 | 0.010705 | 0.0 | 1.45 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.05 Other | | 0.05789 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 58 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 : 746811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746811 -394.74603 -394.74603 121.4562 88.862045 -5.5544766 281.06104 -394.74603 0 746900 -394.74704 -394.74704 -0.10738077 1.4713791 -1.2964165 -0.49710486 -394.74704 0 747000 -394.74705 -394.74705 -0.73384935 -0.20299522 -0.98588411 -1.0126687 -394.74705 0 747100 -394.74705 -394.74705 0.49630304 0.3821505 0.84591544 0.26084319 -394.74705 0 747200 -394.74705 -394.74705 -0.086674883 -0.060685791 -0.09754661 -0.10179225 -394.74705 0 747300 -394.74705 -394.74705 -0.0052906535 0.0011986341 -0.0089342117 -0.008136383 -394.74705 0 747400 -394.74705 -394.74705 -0.00047439474 -0.00070962139 -0.00020897856 -0.00050458429 -394.74705 0 747500 -394.74705 -394.74705 -0.00018718619 -8.6566297e-05 -0.00029685748 -0.00017813479 -394.74705 0 747600 -394.74705 -394.74705 -7.9201031e-09 -1.0548411e-07 8.9389345e-09 7.278487e-08 -394.74705 0 747700 -394.74705 -394.74705 4.9352073e-09 4.99447e-09 1.7687641e-09 8.0423877e-09 -394.74705 0 747761 -394.74705 -394.74705 -4.5715239e-09 -1.8618026e-08 -9.8200726e-09 1.4723527e-08 -394.74705 0 Loop time of 1.45046 on 1 procs for 950 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.746034675 -394.74705025 -394.74705025 Force two-norm initial, final = 0.363641 3.13213e-11 Force max component initial, final = 0.338112 2.24007e-11 Final line search alpha, max atom move = 1 2.24007e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 82.76 Neigh | 0.066733 | 0.066733 | 0.066733 | 0.0 | 4.60 Comm | 0.074119 | 0.074119 | 0.074119 | 0.0 | 5.11 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.07 Other | | 0.1081 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 747761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747761 -394.73145 -394.73145 104.90249 95.700154 -2.908809 221.91613 -394.73145 0 747800 -394.73197 -394.73197 4.799427 3.5435493 5.7351831 5.1195486 -394.73197 0 747900 -394.73201 -394.73201 -1.9591868 -0.42420617 -3.007055 -2.4462991 -394.73201 0 748000 -394.73201 -394.73201 0.43335606 0.86046593 0.13749776 0.30210449 -394.73201 0 748100 -394.73201 -394.73201 0.077138887 0.056661317 0.14748288 0.027272463 -394.73201 0 748200 -394.73201 -394.73201 -0.10246877 -0.10288138 -0.038760668 -0.16576426 -394.73201 0 748300 -394.73201 -394.73201 -0.064966528 -0.062822445 -0.15141262 0.019335481 -394.73201 0 748400 -394.73201 -394.73201 -0.044610173 -0.11387016 -0.033609582 0.013649223 -394.73201 0 748500 -394.73201 -394.73201 -0.01129005 0.0028001571 -0.016415423 -0.020254884 -394.73201 0 748600 -394.73201 -394.73201 -0.021688841 0.00460987 -0.029752792 -0.0399236 -394.73201 0 748683 -394.73201 -394.73201 0.015754829 0.024914111 0.01809898 0.0042513946 -394.73201 0 Loop time of 1.1121 on 1 procs for 922 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.731453551 -394.732012339 -394.732012339 Force two-norm initial, final = 0.296039 4.08106e-05 Force max component initial, final = 0.267021 2.99812e-05 Final line search alpha, max atom move = 1 2.99812e-05 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96235 | 0.96235 | 0.96235 | 0.0 | 86.54 Neigh | 0.019593 | 0.019593 | 0.019593 | 0.0 | 1.76 Comm | 0.026255 | 0.026255 | 0.026255 | 0.0 | 2.36 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.09 Other | | 0.1027 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 44 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 : 748683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748683 -394.72465 -394.72465 63.17909 62.830865 -4.9987247 131.70513 -394.72465 0 748700 -394.72477 -394.72477 -37.979101 -35.830376 -66.957661 -11.149266 -394.72477 0 748800 -394.72481 -394.72481 1.0030063 2.6425079 0.15119956 0.21531142 -394.72481 0 748900 -394.72481 -394.72481 -0.74482638 -1.4743902 -1.2493927 0.48930376 -394.72481 0 749000 -394.72481 -394.72481 -0.29974644 0.50641215 -0.86133551 -0.54431596 -394.72481 0 749100 -394.72481 -394.72481 0.041688942 0.05849475 0.015912428 0.050659649 -394.72481 0 749200 -394.72481 -394.72481 0.010118661 0.020226534 0.0011218601 0.0090075891 -394.72481 0 749300 -394.72481 -394.72481 0.0015444374 0.0020001981 0.0012263077 0.0014068063 -394.72481 0 749400 -394.72481 -394.72481 8.0741664e-05 -0.0032826913 0.0036857657 -0.0001608494 -394.72481 0 749500 -394.72481 -394.72481 4.4142502e-06 5.9855138e-06 4.658843e-06 2.5983937e-06 -394.72481 0 749600 -394.72481 -394.72481 -3.197879e-09 -1.4962877e-09 -4.0350872e-09 -4.0622623e-09 -394.72481 0 749696 -394.72481 -394.72481 -5.5247936e-09 -4.8922093e-09 -5.1850153e-09 -6.4971561e-09 -394.72481 0 Loop time of 1.27235 on 1 procs for 1013 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.724648928 -394.724809465 -394.724809465 Force two-norm initial, final = 0.177652 1.16856e-11 Force max component initial, final = 0.158505 7.81914e-12 Final line search alpha, max atom move = 1 7.81914e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 83.36 Neigh | 0.01969 | 0.01969 | 0.01969 | 0.0 | 1.55 Comm | 0.039143 | 0.039143 | 0.039143 | 0.0 | 3.08 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.08 Other | | 0.1516 | | | 11.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 749696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749696 -394.72516 -394.72516 8.1683283 5.8212296 -8.541867 27.225622 -394.72516 0 749700 -394.72516 -394.72516 -9.9251328 -15.001536 -27.850156 13.076294 -394.72516 0 749800 -394.72518 -394.72518 0.11547276 0.28863691 -0.0096433809 0.067424764 -394.72518 0 749900 -394.72518 -394.72518 0.063922062 -0.044914802 0.024875983 0.21180501 -394.72518 0 750000 -394.72518 -394.72518 0.073289781 0.14681641 0.017043408 0.056009523 -394.72518 0 750089 -394.72518 -394.72518 0.035851738 0.038678194 0.031210615 0.037666405 -394.72518 0 Loop time of 0.765402 on 1 procs for 393 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.72515748 -394.725181719 -394.725181719 Force two-norm initial, final = 0.0378882 7.78672e-05 Force max component initial, final = 0.0327691 4.65538e-05 Final line search alpha, max atom move = 1 4.65538e-05 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67965 | 0.67965 | 0.67965 | 0.0 | 88.80 Neigh | 0.0044141 | 0.0044141 | 0.0044141 | 0.0 | 0.58 Comm | 0.022159 | 0.022159 | 0.022159 | 0.0 | 2.90 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.05 Other | | 0.05872 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 750089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750089 -394.73298 -394.73298 -36.409191 -36.505762 -5.0694976 -67.652313 -394.73298 0 750100 -394.73316 -394.73316 3.2726653 14.568537 16.637704 -21.388245 -394.73316 0 750200 -394.73318 -394.73318 0.11258887 0.17290204 0.011732753 0.1531318 -394.73318 0 750300 -394.73318 -394.73318 -0.10958907 -0.0031703725 -0.55169797 0.22610114 -394.73318 0 750349 -394.73318 -394.73318 -0.020680565 -0.055546218 0.0073810796 -0.013876558 -394.73318 0 Loop time of 0.53351 on 1 procs for 260 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.73298413 -394.733184347 -394.733184347 Force two-norm initial, final = 0.101083 0.000128477 Force max component initial, final = 0.0814274 6.68534e-05 Final line search alpha, max atom move = 1 6.68534e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47527 | 0.47527 | 0.47527 | 0.0 | 89.08 Neigh | 0.013932 | 0.013932 | 0.013932 | 0.0 | 2.61 Comm | 0.0074885 | 0.0074885 | 0.0074885 | 0.0 | 1.40 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.05 Other | | 0.03651 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 750349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750349 -394.74855 -394.74855 -63.368817 -48.602867 5.7485916 -147.25218 -394.74855 0 750400 -394.74911 -394.74911 -7.5925976 -40.116395 27.99682 -10.658218 -394.74911 0 750500 -394.74913 -394.74913 -0.24636203 -0.33577234 -0.2957408 -0.10757296 -394.74913 0 750600 -394.74913 -394.74913 -0.32911966 -0.53657622 -0.41185829 -0.038924469 -394.74913 0 750700 -394.74913 -394.74913 -0.15591317 -0.20258185 -0.12733117 -0.1378265 -394.74913 0 750800 -394.74913 -394.74913 0.04222392 -0.076482917 0.052135517 0.15101916 -394.74913 0 750900 -394.74913 -394.74913 0.0072775114 0.0073157136 0.01567479 -0.0011579699 -394.74913 0 751000 -394.74913 -394.74913 0.074949097 0.081313525 0.11529594 0.028237828 -394.74913 0 751100 -394.74913 -394.74913 0.014246269 0.01923746 0.0089040257 0.01459732 -394.74913 0 751165 -394.74913 -394.74913 -0.013695952 -0.042513301 0.017916396 -0.016490951 -394.74913 0 Loop time of 1.33384 on 1 procs for 816 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.748552426 -394.749127505 -394.749127505 Force two-norm initial, final = 0.197464 5.97261e-05 Force max component initial, final = 0.17722 5.11602e-05 Final line search alpha, max atom move = 1 5.11602e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1216 | 1.1216 | 1.1216 | 0.0 | 84.09 Neigh | 0.037025 | 0.037025 | 0.037025 | 0.0 | 2.78 Comm | 0.023209 | 0.023209 | 0.023209 | 0.0 | 1.74 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.06 Other | | 0.151 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 751165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751165 -394.77232 -394.77232 -78.817869 -39.038109 16.370803 -213.7863 -394.77232 0 751200 -394.77329 -394.77329 -4.8360504 -2.0048655 -7.6031561 -4.9001296 -394.77329 0 751300 -394.77335 -394.77335 0.47700893 3.2583067 2.1279692 -3.9552491 -394.77335 0 751400 -394.77335 -394.77335 -0.16813544 -0.33380539 -0.061782901 -0.10881804 -394.77335 0 751500 -394.77335 -394.77335 -0.11189923 -0.12004107 -0.10625394 -0.10940267 -394.77335 0 751600 -394.77335 -394.77335 0.094986011 -0.0455435 0.22599224 0.10450929 -394.77335 0 751700 -394.77335 -394.77335 0.0014857719 -0.00014412535 0.0019543266 0.0026471146 -394.77335 0 751800 -394.77335 -394.77335 0.00054323521 9.0824526e-05 0.00046240369 0.0010764774 -394.77335 0 751824 -394.77335 -394.77335 0.0012400711 0.00087279007 0.0032522998 -0.00040487661 -394.77335 0 Loop time of 1.0546 on 1 procs for 659 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.772320832 -394.773353358 -394.773353358 Force two-norm initial, final = 0.275234 4.09787e-06 Force max component initial, final = 0.257255 3.91257e-06 Final line search alpha, max atom move = 1 3.91257e-06 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89451 | 0.89451 | 0.89451 | 0.0 | 84.82 Neigh | 0.065722 | 0.065722 | 0.065722 | 0.0 | 6.23 Comm | 0.023104 | 0.023104 | 0.023104 | 0.0 | 2.19 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.07 Other | | 0.07044 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 751824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751824 -394.80458 -394.80458 -91.24019 -23.715709 20.587228 -270.59209 -394.80458 0 751900 -394.80605 -394.80605 -4.9913696 4.8431199 -20.992833 1.1756047 -394.80605 0 752000 -394.80608 -394.80608 -0.86852462 -0.59338303 -1.7136882 -0.29850266 -394.80608 0 752100 -394.80608 -394.80608 -0.50743396 -0.57705475 -0.041516686 -0.90373045 -394.80608 0 752200 -394.80608 -394.80608 0.1807221 0.2225278 0.19623398 0.12340454 -394.80608 0 752300 -394.80608 -394.80608 0.081819604 0.052475375 0.13358413 0.059399305 -394.80608 0 752400 -394.80608 -394.80608 0.011598681 0.027436631 0.002820084 0.0045393288 -394.80608 0 752432 -394.80608 -394.80608 0.013976911 0.029849742 -0.0065466623 0.018627652 -394.80608 0 Loop time of 1.20976 on 1 procs for 608 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.804577151 -394.806082855 -394.806082855 Force two-norm initial, final = 0.342374 4.54321e-05 Force max component initial, final = 0.325548 3.59038e-05 Final line search alpha, max atom move = 1 3.59038e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98019 | 0.98019 | 0.98019 | 0.0 | 81.02 Neigh | 0.059082 | 0.059082 | 0.059082 | 0.0 | 4.88 Comm | 0.056396 | 0.056396 | 0.056396 | 0.0 | 4.66 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.05 Other | | 0.1134 | | | 9.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 752432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752432 -394.84525 -394.84525 -108.39128 -17.215774 15.702046 -323.66011 -394.84525 0 752500 -394.84722 -394.84722 -2.7376946 -3.1574816 -1.2186949 -3.8369073 -394.84722 0 752600 -394.84727 -394.84727 0.80977367 -1.800152 0.051767088 4.1777059 -394.84727 0 752700 -394.84727 -394.84727 1.7045273 0.73800492 3.1390551 1.2365219 -394.84727 0 752800 -394.84727 -394.84727 0.0013606714 -0.12571404 0.19618694 -0.066390884 -394.84727 0 752900 -394.84727 -394.84727 0.014594219 -0.021079764 -0.049603868 0.11446629 -394.84727 0 753000 -394.84727 -394.84727 -0.0014765638 -0.0023227165 0.0066682313 -0.0087752063 -394.84727 0 753100 -394.84727 -394.84727 5.094908e-05 0.00016717072 -0.00014636601 0.00013204253 -394.84727 0 753200 -394.84727 -394.84727 2.428361e-07 2.5796616e-07 2.3668198e-07 2.3386015e-07 -394.84727 0 753300 -394.84727 -394.84727 -1.44716e-09 -3.3878846e-09 8.4230183e-10 -1.7958972e-09 -394.84727 0 753400 -394.84727 -394.84727 3.5643684e-09 2.5895389e-09 -1.7158719e-09 9.819438e-09 -394.84727 0 753416 -394.84727 -394.84727 1.7769415e-09 3.3335536e-09 3.8157374e-10 1.615697e-09 -394.84727 0 Loop time of 2.01365 on 1 procs for 984 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.845249886 -394.847268352 -394.847268352 Force two-norm initial, final = 0.406292 4.84075e-12 Force max component initial, final = 0.389306 4.00849e-12 Final line search alpha, max atom move = 1 4.00849e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7544 | 1.7544 | 1.7544 | 0.0 | 87.12 Neigh | 0.059025 | 0.059025 | 0.059025 | 0.0 | 2.93 Comm | 0.056149 | 0.056149 | 0.056149 | 0.0 | 2.79 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.05 Other | | 0.1429 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 93 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 : 753416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753416 -394.89429 -394.89429 -127.94858 -8.8392624 5.1114035 -380.11788 -394.89429 0 753500 -394.89695 -394.89695 -24.593651 9.4750331 -41.775837 -41.480148 -394.89695 0 753600 -394.89699 -394.89699 -0.037147584 -0.10220215 -0.054786301 0.045545702 -394.89699 0 753700 -394.89699 -394.89699 0.13212679 -0.48944268 0.27395928 0.61186376 -394.89699 0 753800 -394.89699 -394.89699 -0.014526484 -0.0077416705 -0.014260979 -0.021576802 -394.89699 0 753900 -394.89699 -394.89699 -0.021118951 -0.0023116107 -0.046942839 -0.014102404 -394.89699 0 754000 -394.89699 -394.89699 -0.002005461 -0.0041653579 0.0014767691 -0.0033277942 -394.89699 0 754100 -394.89699 -394.89699 -0.00010509172 -0.00013312272 -7.8237001e-05 -0.00010391546 -394.89699 0 754200 -394.89699 -394.89699 -1.5453245e-05 -1.670695e-05 -1.442903e-05 -1.5223756e-05 -394.89699 0 754300 -394.89699 -394.89699 1.507459e-08 1.6239357e-08 1.637714e-08 1.2607272e-08 -394.89699 0 754357 -394.89699 -394.89699 -2.8360398e-10 -3.9527873e-09 -3.7355561e-10 3.4755309e-09 -394.89699 0 Loop time of 1.57896 on 1 procs for 941 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.894285199 -394.896991507 -394.896991507 Force two-norm initial, final = 0.474768 9.41659e-12 Force max component initial, final = 0.457093 4.75143e-12 Final line search alpha, max atom move = 1 4.75143e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2622 | 1.2622 | 1.2622 | 0.0 | 79.94 Neigh | 0.097603 | 0.097603 | 0.097603 | 0.0 | 6.18 Comm | 0.041796 | 0.041796 | 0.041796 | 0.0 | 2.65 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.07 Other | | 0.1761 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 106 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 : 754357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754357 -394.95257 -394.95257 -147.04485 16.970216 -5.9800757 -452.1247 -394.95257 0 754400 -394.95621 -394.95621 -20.883141 -45.043182 -3.1101729 -14.496068 -394.95621 0 754500 -394.9564 -394.9564 8.3894703 13.166645 3.8600475 8.1417183 -394.9564 0 754600 -394.95641 -394.95641 0.36521309 0.36021501 0.23791402 0.49751024 -394.95641 0 754700 -394.95641 -394.95641 0.409998 0.11138133 0.6890814 0.42953126 -394.95641 0 754800 -394.95641 -394.95641 0.028891618 0.0085017786 0.19741002 -0.11923694 -394.95641 0 754900 -394.95641 -394.95641 -0.014794145 -0.057853463 0.022373157 -0.0089021289 -394.95641 0 755000 -394.95641 -394.95641 0.062455544 0.079062349 0.086845079 0.021459206 -394.95641 0 755100 -394.95641 -394.95641 -0.0050843796 -0.0065282511 -0.0080287657 -0.00069612187 -394.95641 0 755200 -394.95641 -394.95641 -6.0936634e-08 -1.1740785e-06 -1.5437075e-06 2.5349761e-06 -394.95641 0 755300 -394.95641 -394.95641 3.0897131e-09 -2.5929723e-09 8.3108441e-09 3.5512677e-09 -394.95641 0 755400 -394.95641 -394.95641 1.2070617e-09 1.9012657e-10 1.2430848e-09 2.1879738e-09 -394.95641 0 755406 -394.95641 -394.95641 1.3222281e-09 5.4576917e-10 1.5265105e-09 1.8944045e-09 -394.95641 0 Loop time of 1.40745 on 1 procs for 1049 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.952571254 -394.956410423 -394.956410423 Force two-norm initial, final = 0.564198 4.16834e-12 Force max component initial, final = 0.54351 2.27772e-12 Final line search alpha, max atom move = 1 2.27772e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1657 | 1.1657 | 1.1657 | 0.0 | 82.83 Neigh | 0.085263 | 0.085263 | 0.085263 | 0.0 | 6.06 Comm | 0.034722 | 0.034722 | 0.034722 | 0.0 | 2.47 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.02 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.09 Other | | 0.1202 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 111 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 : 755406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755406 -395.01987 -395.01987 -89.674303 135.28043 6.2438986 -410.54723 -395.01987 0 755500 -395.02265 -395.02265 -1.9341005 1.5961126 0.97337302 -8.371787 -395.02265 0 755600 -395.0227 -395.0227 1.2941758 -0.46850201 1.9438034 2.4072262 -395.0227 0 755700 -395.0227 -395.0227 -0.068747447 -0.031977352 -0.15307282 -0.021192169 -395.0227 0 755800 -395.0227 -395.0227 -0.034924754 -0.034402749 -0.03029887 -0.040072642 -395.0227 0 755900 -395.0227 -395.0227 -0.0032204662 -0.0044896782 -0.0024749934 -0.002696727 -395.0227 0 756000 -395.0227 -395.0227 -0.0016164339 -0.0035296067 0.00087781133 -0.0021975065 -395.0227 0 756100 -395.0227 -395.0227 -0.0013270834 -0.00063507583 -0.0015752638 -0.0017709107 -395.0227 0 756151 -395.0227 -395.0227 0.00018952411 0.00024093113 0.00029348418 3.4157017e-05 -395.0227 0 Loop time of 1.21357 on 1 procs for 745 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.019868112 -395.022702106 -395.022702106 Force two-norm initial, final = 0.537429 5.91992e-07 Force max component initial, final = 0.493346 3.52601e-07 Final line search alpha, max atom move = 1 3.52601e-07 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 84.36 Neigh | 0.055215 | 0.055215 | 0.055215 | 0.0 | 4.55 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 3.13 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.06 Other | | 0.09574 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 110 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 : 756151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756151 -395.08362 -395.08362 -0.38511476 232.30946 37.92117 -271.38597 -395.08362 0 756200 -395.08477 -395.08477 -5.5423457 -25.791935 -13.42059 22.585488 -395.08477 0 756300 -395.08481 -395.08481 -0.46076693 -0.3208881 -0.61048393 -0.45092874 -395.08481 0 756400 -395.08481 -395.08481 -0.033376542 -0.3133629 -0.31665641 0.52988969 -395.08481 0 756500 -395.08481 -395.08481 -0.062278073 -0.0033940544 -0.072926786 -0.11051338 -395.08481 0 756600 -395.08481 -395.08481 3.8841892e-05 -0.0058353268 -0.00060772958 0.006559582 -395.08481 0 756700 -395.08481 -395.08481 -0.00034430431 -0.00013907442 -0.00039177155 -0.00050206695 -395.08481 0 756800 -395.08481 -395.08481 -3.4640127e-07 -4.1399166e-06 -4.2856433e-07 3.5292771e-06 -395.08481 0 756900 -395.08481 -395.08481 -4.3507316e-09 -1.913531e-07 2.7153476e-08 1.5114743e-07 -395.08481 0 757000 -395.08481 -395.08481 -2.2169154e-09 -1.9948573e-09 -1.2731622e-09 -3.3827266e-09 -395.08481 0 757048 -395.08481 -395.08481 -8.155581e-09 -1.1505695e-08 -7.6167562e-09 -5.3442917e-09 -395.08481 0 Loop time of 1.01753 on 1 procs for 897 steps with 116 atoms 84.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.083621746 -395.084812687 -395.084812687 Force two-norm initial, final = 0.441217 1.81624e-11 Force max component initial, final = 0.326051 1.38176e-11 Final line search alpha, max atom move = 1 1.38176e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89119 | 0.89119 | 0.89119 | 0.0 | 87.58 Neigh | 0.025711 | 0.025711 | 0.025711 | 0.0 | 2.53 Comm | 0.023291 | 0.023291 | 0.023291 | 0.0 | 2.29 Output | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.08 Other | | 0.0763 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 757048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757048 -395.13669 -395.13669 -25.229213 114.02928 48.54248 -238.2594 -395.13669 0 757100 -395.13756 -395.13756 18.664929 17.958729 33.68882 4.3472378 -395.13756 0 757200 -395.1376 -395.1376 -0.7204256 -0.71975409 -0.87729399 -0.56422874 -395.1376 0 757300 -395.1376 -395.1376 0.9440191 1.0035714 1.2654021 0.56308389 -395.1376 0 757400 -395.1376 -395.1376 -0.084719376 -0.13939829 -0.13235055 0.01759071 -395.1376 0 757500 -395.1376 -395.1376 -0.0020198233 -0.0056802644 -0.0077445572 0.0073653518 -395.1376 0 757600 -395.1376 -395.1376 -0.010450357 -0.010609735 -0.010773075 -0.0099682599 -395.1376 0 757700 -395.1376 -395.1376 0.0010386996 0.0010116759 0.0009722968 0.0011321261 -395.1376 0 757800 -395.1376 -395.1376 1.4359795e-08 -3.9063026e-07 5.1230027e-07 -7.8590626e-08 -395.1376 0 757888 -395.1376 -395.1376 4.1398119e-09 -1.140012e-08 1.1054587e-08 1.2764969e-08 -395.1376 0 Loop time of 0.905919 on 1 procs for 840 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.136685823 -395.137599716 -395.137599716 Force two-norm initial, final = 0.332418 2.76122e-11 Force max component initial, final = 0.286244 1.53395e-11 Final line search alpha, max atom move = 1 1.53395e-11 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77404 | 0.77404 | 0.77404 | 0.0 | 85.44 Neigh | 0.038209 | 0.038209 | 0.038209 | 0.0 | 4.22 Comm | 0.024515 | 0.024515 | 0.024515 | 0.0 | 2.71 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0014586 | 0.0014586 | 0.0014586 | 0.0 | 0.16 Other | | 0.06751 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 98 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 : 757888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757888 -395.18108 -395.18108 -73.385768 -36.788833 52.31308 -235.68155 -395.18108 0 757900 -395.18178 -395.18178 28.71983 98.18089 9.8165925 -21.837993 -395.18178 0 758000 -395.18198 -395.18198 -1.3124545 6.4777109 -9.1516288 -1.2634456 -395.18198 0 758100 -395.18199 -395.18199 -1.1384405 -9.3629686 3.6632748 2.2843723 -395.18199 0 758200 -395.18199 -395.18199 -0.25237844 -0.05878663 -0.60077902 -0.097569678 -395.18199 0 758300 -395.18199 -395.18199 -0.10792407 -0.07423201 -0.12179278 -0.12774741 -395.18199 0 758400 -395.18199 -395.18199 -0.061799627 -0.089711237 -0.050539978 -0.045147667 -395.18199 0 758500 -395.18199 -395.18199 -0.014247517 -0.0049949708 -0.013574982 -0.024172598 -395.18199 0 758600 -395.18199 -395.18199 0.0096475602 -0.06174106 0.1379398 -0.047256061 -395.18199 0 758700 -395.18199 -395.18199 -0.018841185 -0.026027925 0.0090874245 -0.039583053 -395.18199 0 758771 -395.18199 -395.18199 0.00020129146 0.0018249329 0.00034425547 -0.001565314 -395.18199 0 Loop time of 1.70341 on 1 procs for 883 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.181076086 -395.181987029 -395.181987029 Force two-norm initial, final = 0.30339 3.17243e-06 Force max component initial, final = 0.283126 2.19198e-06 Final line search alpha, max atom move = 1 2.19198e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4114 | 1.4114 | 1.4114 | 0.0 | 82.86 Neigh | 0.065013 | 0.065013 | 0.065013 | 0.0 | 3.82 Comm | 0.11504 | 0.11504 | 0.11504 | 0.0 | 6.75 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.06 Other | | 0.1108 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 758771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758771 -395.21899 -395.21899 -95.694152 -135.64939 55.944288 -207.37735 -395.21899 0 758800 -395.21958 -395.21958 34.991038 51.5415 29.128238 24.303375 -395.21958 0 758900 -395.21965 -395.21965 -0.38856162 1.4649671 -1.9688703 -0.66178167 -395.21965 0 759000 -395.21966 -395.21966 1.1741475 0.85074529 1.0232707 1.6484265 -395.21966 0 759100 -395.21966 -395.21966 -0.35714384 -1.856573 -0.9487059 1.7338474 -395.21966 0 759200 -395.21966 -395.21966 0.01042723 0.013600802 0.020868624 -0.0031877353 -395.21966 0 759300 -395.21966 -395.21966 -0.052471118 -0.046554615 -0.046147674 -0.064711064 -395.21966 0 759400 -395.21966 -395.21966 0.00085799665 0.00077015422 -3.6650374e-05 0.0018404861 -395.21966 0 759498 -395.21966 -395.21966 -1.0855906e-06 -3.1318915e-06 2.7740055e-05 -2.7864935e-05 -395.21966 0 Loop time of 1.07506 on 1 procs for 727 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.218989813 -395.219664928 -395.219664928 Force two-norm initial, final = 0.311835 4.78733e-08 Force max component initial, final = 0.249088 3.34712e-08 Final line search alpha, max atom move = 1 3.34712e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90441 | 0.90441 | 0.90441 | 0.0 | 84.13 Neigh | 0.072474 | 0.072474 | 0.072474 | 0.0 | 6.74 Comm | 0.021329 | 0.021329 | 0.021329 | 0.0 | 1.98 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.07 Other | | 0.076 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 759498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759498 -395.24888 -395.24888 -101.97453 -212.473 55.516334 -148.96691 -395.24888 0 759500 -395.24893 -395.24893 -26.79565 -25.682517 -31.737091 -22.967341 -395.24893 0 759600 -395.24918 -395.24918 -0.42045011 -0.58046101 -0.24070057 -0.44018873 -395.24918 0 759700 -395.24918 -395.24918 -0.50313561 0.19254952 -0.85993027 -0.84202607 -395.24918 0 759800 -395.24918 -395.24918 0.23452851 0.041266879 0.10847996 0.55383868 -395.24918 0 759900 -395.24918 -395.24918 -0.12740544 -0.17831383 -0.13471294 -0.069189561 -395.24918 0 760000 -395.24918 -395.24918 0.0004003468 0.00031089127 0.0020609998 -0.0011708507 -395.24918 0 760100 -395.24918 -395.24918 0.00013413786 0.00034790074 0.00014281259 -8.8299752e-05 -395.24918 0 760200 -395.24918 -395.24918 -2.2749954e-05 -4.8475185e-05 -4.0561373e-05 2.0786698e-05 -395.24918 0 760300 -395.24918 -395.24918 -6.2298126e-08 -6.6569663e-08 -8.3380778e-08 -3.6943937e-08 -395.24918 0 760400 -395.24918 -395.24918 7.6883648e-10 -1.8048971e-10 8.5953163e-10 1.6274675e-09 -395.24918 0 760441 -395.24918 -395.24918 9.584533e-10 -1.2438762e-10 8.4545004e-10 2.1542975e-09 -395.24918 0 Loop time of 1.62689 on 1 procs for 943 steps with 116 atoms 60.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.2488756 -395.249181525 -395.249181525 Force two-norm initial, final = 0.321191 2.98089e-12 Force max component initial, final = 0.255167 2.58709e-12 Final line search alpha, max atom move = 1 2.58709e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3882 | 1.3882 | 1.3882 | 0.0 | 85.33 Neigh | 0.020378 | 0.020378 | 0.020378 | 0.0 | 1.25 Comm | 0.026723 | 0.026723 | 0.026723 | 0.0 | 1.64 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.06 Other | | 0.1904 | | | 11.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 760441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760441 -395.26612 -395.26612 -83.899366 -245.54222 57.825197 -63.98108 -395.26612 0 760500 -395.26621 -395.26621 -3.2151211 -0.18927717 -7.1442892 -2.3117968 -395.26621 0 760600 -395.26621 -395.26621 -0.50717451 -0.23386709 -0.41842306 -0.86923337 -395.26621 0 760700 -395.26621 -395.26621 -0.59175876 -0.64332734 -0.66869317 -0.46325577 -395.26621 0 760800 -395.26621 -395.26621 0.067237893 -0.020627204 0.16329992 0.059040965 -395.26621 0 760900 -395.26621 -395.26621 0.10792937 0.17792076 0.10137726 0.044490088 -395.26621 0 761000 -395.26621 -395.26621 -0.038020335 -0.0074613024 0.037387057 -0.14398676 -395.26621 0 761100 -395.26621 -395.26621 -0.0020415522 -0.0017438933 -0.0030286804 -0.0013520829 -395.26621 0 761200 -395.26621 -395.26621 -3.7847483e-05 -0.0001284848 1.9911618e-05 -4.9692652e-06 -395.26621 0 761300 -395.26621 -395.26621 -2.6774132e-05 -1.4228954e-05 -4.9689186e-05 -1.6404256e-05 -395.26621 0 761400 -395.26621 -395.26621 -2.7810008e-07 -2.8264619e-07 -3.0639407e-07 -2.4525996e-07 -395.26621 0 761500 -395.26621 -395.26621 6.8950461e-08 6.642189e-08 1.0635975e-07 3.4069741e-08 -395.26621 0 761600 -395.26621 -395.26621 6.2235971e-09 2.9949334e-09 1.0702685e-08 4.9731731e-09 -395.26621 0 761700 -395.26621 -395.26621 2.3839328e-09 2.7856045e-09 1.5881996e-09 2.7779941e-09 -395.26621 0 761747 -395.26621 -395.26621 -1.5980579e-09 6.6603469e-10 -2.3933143e-09 -3.0668942e-09 -395.26621 0 Loop time of 2.16105 on 1 procs for 1306 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.266121674 -395.266209838 -395.266209838 Force two-norm initial, final = 0.312754 4.88345e-12 Force max component initial, final = 0.294836 3.68218e-12 Final line search alpha, max atom move = 1 3.68218e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8737 | 1.8737 | 1.8737 | 0.0 | 86.70 Neigh | 0.022317 | 0.022317 | 0.022317 | 0.0 | 1.03 Comm | 0.046125 | 0.046125 | 0.046125 | 0.0 | 2.13 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.01 Modify | 0.0012784 | 0.0012784 | 0.0012784 | 0.0 | 0.06 Other | | 0.2174 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 761747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761747 -395.26634 -395.26634 -10.616592 -149.49235 67.237452 50.405125 -395.26634 0 761800 -395.26649 -395.26649 -1.9127029 -2.3544992 -2.2275669 -1.1560426 -395.26649 0 761900 -395.26649 -395.26649 0.32948702 0.084795489 0.1205251 0.78314049 -395.26649 0 762000 -395.26649 -395.26649 0.23818667 0.40663436 0.34512536 -0.037199722 -395.26649 0 762100 -395.26649 -395.26649 0.9295399 1.2314895 0.63233068 0.92479949 -395.26649 0 762200 -395.26649 -395.26649 0.19362707 -0.010369768 0.26164812 0.32960287 -395.26649 0 762262 -395.26649 -395.26649 0.027979314 0.047810652 0.024812685 0.011314604 -395.26649 0 Loop time of 0.918348 on 1 procs for 515 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.266338029 -395.266494341 -395.266494341 Force two-norm initial, final = 0.209173 9.0559e-05 Force max component initial, final = 0.179484 5.74153e-05 Final line search alpha, max atom move = 1 5.74153e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81209 | 0.81209 | 0.81209 | 0.0 | 88.43 Neigh | 0.006134 | 0.006134 | 0.006134 | 0.0 | 0.67 Comm | 0.013555 | 0.013555 | 0.013555 | 0.0 | 1.48 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.06 Other | | 0.08595 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 762262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762262 -395.24845 -395.24845 53.982925 -30.943351 55.775235 137.11689 -395.24845 0 762300 -395.24882 -395.24882 -8.6570781 -22.060037 5.8156202 -9.7268175 -395.24882 0 762400 -395.24883 -395.24883 -1.1518247 -2.1081749 0.16993508 -1.5172342 -395.24883 0 762500 -395.24883 -395.24883 0.050564939 0.041992307 0.10686753 0.0028349846 -395.24883 0 762600 -395.24883 -395.24883 0.077964804 0.059320873 0.12888366 0.045689876 -395.24883 0 762700 -395.24883 -395.24883 0.087417969 0.097959591 0.15007986 0.014214457 -395.24883 0 762800 -395.24883 -395.24883 0.048075332 -0.070230286 0.096053317 0.11840297 -395.24883 0 762900 -395.24883 -395.24883 0.0086621399 0.0045606358 0.015610963 0.0058148214 -395.24883 0 763000 -395.24883 -395.24883 0.00087487215 0.0014391351 0.00063339356 0.00055208784 -395.24883 0 763100 -395.24883 -395.24883 0.0002648504 0.00032612625 0.00023255365 0.00023587131 -395.24883 0 763200 -395.24883 -395.24883 1.2100542e-06 1.5871744e-06 1.1193056e-05 -9.1500678e-06 -395.24883 0 763300 -395.24883 -395.24883 -4.7038919e-06 -4.2377546e-06 -3.6784326e-06 -6.1954883e-06 -395.24883 0 763400 -395.24883 -395.24883 4.5700845e-09 7.8853788e-09 2.3867798e-09 3.4380947e-09 -395.24883 0 763500 -395.24883 -395.24883 -2.4076099e-09 -3.4020177e-10 -4.2470486e-09 -2.6355793e-09 -395.24883 0 763526 -395.24883 -395.24883 2.5381984e-09 9.6959502e-10 4.3549753e-09 2.2900248e-09 -395.24883 0 Loop time of 2.11405 on 1 procs for 1264 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.248446502 -395.248832045 -395.248832045 Force two-norm initial, final = 0.191534 6.05744e-12 Force max component initial, final = 0.164624 5.22866e-12 Final line search alpha, max atom move = 1 5.22866e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7493 | 1.7493 | 1.7493 | 0.0 | 82.74 Neigh | 0.042244 | 0.042244 | 0.042244 | 0.0 | 2.00 Comm | 0.061053 | 0.061053 | 0.061053 | 0.0 | 2.89 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.01 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.06 Other | | 0.26 | | | 12.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 763526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763526 -395.21433 -395.21433 76.24292 9.9421264 23.962007 194.82463 -395.21433 0 763600 -395.21495 -395.21495 1.3598014 10.78535 -11.12464 4.4186942 -395.21495 0 763700 -395.21496 -395.21496 -0.36217798 -0.27063184 -0.31361735 -0.50228474 -395.21496 0 763800 -395.21496 -395.21496 -0.014701419 -0.018330365 -0.014873265 -0.010900627 -395.21496 0 763900 -395.21496 -395.21496 0.023309922 0.033979784 0.012339507 0.023610476 -395.21496 0 764000 -395.21496 -395.21496 0.00059883657 -0.001461995 0.0015797493 0.0016787554 -395.21496 0 764100 -395.21496 -395.21496 4.6666009e-05 0.00018540979 1.5864468e-05 -6.1276228e-05 -395.21496 0 764200 -395.21496 -395.21496 2.2911183e-05 1.5798939e-05 2.2385281e-05 3.0549329e-05 -395.21496 0 764300 -395.21496 -395.21496 1.2423145e-09 1.3264449e-09 -8.2255112e-10 3.2230496e-09 -395.21496 0 764400 -395.21496 -395.21496 -4.3711031e-09 -3.1366824e-09 -2.855149e-09 -7.121478e-09 -395.21496 0 764489 -395.21496 -395.21496 -1.7214344e-09 -2.0316692e-09 -2.7603079e-09 -3.723263e-10 -395.21496 0 Loop time of 1.9596 on 1 procs for 963 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.214332788 -395.214962936 -395.214962936 Force two-norm initial, final = 0.247719 4.30684e-12 Force max component initial, final = 0.233925 3.31467e-12 Final line search alpha, max atom move = 1 3.31467e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7419 | 1.7419 | 1.7419 | 0.0 | 88.89 Neigh | 0.038533 | 0.038533 | 0.038533 | 0.0 | 1.97 Comm | 0.027237 | 0.027237 | 0.027237 | 0.0 | 1.39 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.01 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.05 Other | | 0.1508 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 46 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 : 764489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764489 -395.16912 -395.16912 116.43853 64.626835 -6.5712609 291.26 -395.16912 0 764500 -395.17013 -395.17013 36.453841 108.02084 31.025734 -29.685055 -395.17013 0 764600 -395.17044 -395.17044 -0.22893711 -5.2996732 2.9116715 1.7011903 -395.17044 0 764700 -395.17045 -395.17045 -0.10288808 0.52270087 -0.15306155 -0.67830357 -395.17045 0 764800 -395.17045 -395.17045 0.0015769382 -0.017810991 -0.0032653204 0.025807126 -395.17045 0 764900 -395.17045 -395.17045 -0.0048009861 -0.0030644641 -0.0072239175 -0.0041145767 -395.17045 0 765000 -395.17045 -395.17045 -0.0009164194 -0.0023738176 -0.00081869217 0.0004432516 -395.17045 0 765100 -395.17045 -395.17045 -0.00089365196 0.00091247285 0.0017677758 -0.0053612045 -395.17045 0 765200 -395.17045 -395.17045 -0.0019728937 -0.0022355363 -0.0017045896 -0.0019785551 -395.17045 0 765300 -395.17045 -395.17045 -1.3223569e-05 -3.0799902e-05 -1.5647293e-05 6.7764894e-06 -395.17045 0 765400 -395.17045 -395.17045 5.9675921e-09 -1.4464755e-08 -1.4063016e-08 4.6430547e-08 -395.17045 0 765455 -395.17045 -395.17045 2.5198416e-08 -6.3569806e-09 5.2045174e-08 2.9907054e-08 -395.17045 0 Loop time of 1.43968 on 1 procs for 966 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.169123783 -395.170450898 -395.170450898 Force two-norm initial, final = 0.372687 7.48919e-11 Force max component initial, final = 0.349752 6.25148e-11 Final line search alpha, max atom move = 1 6.25148e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2628 | 1.2628 | 1.2628 | 0.0 | 87.72 Neigh | 0.03391 | 0.03391 | 0.03391 | 0.0 | 2.36 Comm | 0.028163 | 0.028163 | 0.028163 | 0.0 | 1.96 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.07 Other | | 0.1135 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 765455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765455 -395.12183 -395.12183 133.10961 104.35602 -36.706503 331.67932 -395.12183 0 765500 -395.12333 -395.12333 -2.1559433 -14.108194 -6.5160296 14.156394 -395.12333 0 765600 -395.12341 -395.12341 -1.1396331 -1.9627468 0.17807876 -1.6342312 -395.12341 0 765700 -395.12341 -395.12341 0.84076123 0.46701315 1.6888142 0.36645637 -395.12341 0 765800 -395.12341 -395.12341 -0.0024617328 0.00015940978 -0.0041156377 -0.0034289704 -395.12341 0 765900 -395.12341 -395.12341 0.033787198 0.044665904 0.027415328 0.029280363 -395.12341 0 766000 -395.12341 -395.12341 -0.00044733462 -0.00032751654 6.599277e-05 -0.0010804801 -395.12341 0 766100 -395.12341 -395.12341 0.00010534145 -5.0647132e-05 2.315684e-05 0.00034351464 -395.12341 0 766200 -395.12341 -395.12341 1.8886313e-05 1.9549764e-05 1.7101222e-05 2.0007953e-05 -395.12341 0 766300 -395.12341 -395.12341 -9.4669756e-09 2.4427662e-08 -7.4060996e-09 -4.5422489e-08 -395.12341 0 766341 -395.12341 -395.12341 -1.9594402e-09 -1.9806916e-09 -9.3197892e-10 -2.96565e-09 -395.12341 0 Loop time of 1.13769 on 1 procs for 886 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.121827907 -395.123408841 -395.123408841 Force two-norm initial, final = 0.434033 4.98143e-12 Force max component initial, final = 0.398359 3.56148e-12 Final line search alpha, max atom move = 1 3.56148e-12 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96866 | 0.96866 | 0.96866 | 0.0 | 85.14 Neigh | 0.063328 | 0.063328 | 0.063328 | 0.0 | 5.57 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 2.28 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.02 Modify | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.09 Other | | 0.07854 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 65 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 : 766341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766341 -395.07559 -395.07559 75.498968 57.994231 -66.242851 234.74552 -395.07559 0 766400 -395.07627 -395.07627 9.0149129 -6.0601435 24.342966 8.761916 -395.07627 0 766500 -395.0763 -395.0763 -0.62879863 0.43981433 -1.246024 -1.0801862 -395.0763 0 766600 -395.0763 -395.0763 1.1194559 1.2181866 0.9462037 1.1939773 -395.0763 0 766700 -395.0763 -395.0763 -0.054039026 -0.066298065 -0.027663622 -0.068155392 -395.0763 0 766800 -395.0763 -395.0763 -0.0033321635 -0.0015780249 0.00041746509 -0.0088359308 -395.0763 0 766900 -395.0763 -395.0763 -0.001754472 0.0055813525 -0.0016003675 -0.009244401 -395.0763 0 767000 -395.0763 -395.0763 -0.00048162189 -0.0010915996 -0.00086086693 0.00050760086 -395.0763 0 767091 -395.0763 -395.0763 4.2223285e-05 2.8296021e-05 6.4518422e-05 3.3855411e-05 -395.0763 0 Loop time of 1.02459 on 1 procs for 750 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07559054 -395.076303063 -395.076303063 Force two-norm initial, final = 0.309581 1.51529e-07 Force max component initial, final = 0.281995 7.7528e-08 Final line search alpha, max atom move = 1 7.7528e-08 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86987 | 0.86987 | 0.86987 | 0.0 | 84.90 Neigh | 0.03301 | 0.03301 | 0.03301 | 0.0 | 3.22 Comm | 0.022598 | 0.022598 | 0.022598 | 0.0 | 2.21 Output | 0.00012755 | 0.00012755 | 0.00012755 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.08 Other | | 0.09815 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 66 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 : 767091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767091 -395.03047 -395.03047 36.843496 17.471921 -82.748237 175.8068 -395.03047 0 767100 -395.0307 -395.0307 10.779635 13.726565 12.654128 5.9582118 -395.0307 0 767200 -395.03081 -395.03081 -0.27836708 -0.53501536 -0.54942334 0.24933745 -395.03081 0 767300 -395.03081 -395.03081 -0.34129872 0.03912304 -0.18073557 -0.88228364 -395.03081 0 767400 -395.03081 -395.03081 -0.10793535 -0.15226975 -0.012601212 -0.15893508 -395.03081 0 767500 -395.03081 -395.03081 0.004143139 0.0047088444 0.0037074279 0.0040131447 -395.03081 0 767600 -395.03081 -395.03081 0.00073771044 0.00099064108 0.00056951042 0.0006529798 -395.03081 0 767700 -395.03081 -395.03081 1.0837729e-06 9.5144596e-07 1.3276254e-06 9.7224722e-07 -395.03081 0 767787 -395.03081 -395.03081 -1.343558e-07 -1.0826983e-07 -1.6501577e-07 -1.297818e-07 -395.03081 0 Loop time of 1.42891 on 1 procs for 696 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.030467842 -395.030809954 -395.030809954 Force two-norm initial, final = 0.238824 2.84466e-10 Force max component initial, final = 0.211217 1.98298e-10 Final line search alpha, max atom move = 1 1.98298e-10 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2746 | 1.2746 | 1.2746 | 0.0 | 89.20 Neigh | 0.039966 | 0.039966 | 0.039966 | 0.0 | 2.80 Comm | 0.031882 | 0.031882 | 0.031882 | 0.0 | 2.23 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.05 Other | | 0.08155 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 767787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767787 -394.99057 -394.99057 24.093107 -3.9894185 -76.306455 152.57519 -394.99057 0 767800 -394.99073 -394.99073 -27.116805 -25.116819 -26.659621 -29.573975 -394.99073 0 767900 -394.99078 -394.99078 -4.1099682 -9.2369621 1.1303649 -4.2233075 -394.99078 0 768000 -394.99078 -394.99078 -0.22563139 -0.22181878 -0.057320972 -0.39775442 -394.99078 0 768100 -394.99078 -394.99078 0.007681196 0.075984189 -0.072300286 0.019359685 -394.99078 0 768186 -394.99078 -394.99078 0.014648408 0.038229809 0.068575194 -0.062859778 -394.99078 0 Loop time of 0.82934 on 1 procs for 399 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.990573672 -394.990782794 -394.990782794 Force two-norm initial, final = 0.207352 0.000123117 Force max component initial, final = 0.183318 8.24088e-05 Final line search alpha, max atom move = 1 8.24088e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6832 | 0.6832 | 0.6832 | 0.0 | 82.38 Neigh | 0.014 | 0.014 | 0.014 | 0.0 | 1.69 Comm | 0.023904 | 0.023904 | 0.023904 | 0.0 | 2.88 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.05 Other | | 0.1077 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 768186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768186 -394.96055 -394.96055 39.433053 1.8543295 -35.862335 152.30716 -394.96055 0 768200 -394.96068 -394.96068 -9.268519 -22.06284 -9.2670147 3.5242974 -394.96068 0 768300 -394.96072 -394.96072 -0.63602287 -0.79802661 -0.73818236 -0.37185963 -394.96072 0 768400 -394.96073 -394.96073 0.5207573 0.29882073 0.83688259 0.42656856 -394.96073 0 768500 -394.96073 -394.96073 -0.64782873 -0.8351743 -0.28903369 -0.81927822 -394.96073 0 768600 -394.96073 -394.96073 -0.019616176 0.082544277 0.052069812 -0.19346262 -394.96073 0 768700 -394.96073 -394.96073 0.011160933 0.021195693 0.00046587668 0.011821229 -394.96073 0 768800 -394.96073 -394.96073 0.0052255976 -0.00086864121 0.0079532971 0.0085921369 -394.96073 0 768826 -394.96073 -394.96073 0.01591315 0.0015121341 0.013035622 0.033191695 -394.96073 0 Loop time of 1.34133 on 1 procs for 640 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.960554866 -394.960725787 -394.960725787 Force two-norm initial, final = 0.189534 4.5319e-05 Force max component initial, final = 0.183005 3.98775e-05 Final line search alpha, max atom move = 1 3.98775e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1606 | 1.1606 | 1.1606 | 0.0 | 86.52 Neigh | 0.058102 | 0.058102 | 0.058102 | 0.0 | 4.33 Comm | 0.034585 | 0.034585 | 0.034585 | 0.0 | 2.58 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.05 Other | | 0.08725 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 768826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768826 -394.9441 -394.9441 62.272313 19.169494 15.213686 152.43376 -394.9441 0 768900 -394.94423 -394.94423 4.3669804 2.1919637 6.2543787 4.6545989 -394.94423 0 769000 -394.94424 -394.94424 0.14863962 0.22041334 0.058369406 0.1671361 -394.94424 0 769100 -394.94424 -394.94424 -0.014687872 -0.060558339 -0.0068763933 0.023371116 -394.94424 0 769200 -394.94424 -394.94424 -0.037219254 -0.03082482 -0.037990885 -0.042842057 -394.94424 0 769300 -394.94424 -394.94424 0.078191026 0.081078256 0.099783517 0.053711305 -394.94424 0 769400 -394.94424 -394.94424 0.039094266 0.033282244 0.044156492 0.039844063 -394.94424 0 769500 -394.94424 -394.94424 0.019431394 0.041670125 0.029284917 -0.012660859 -394.94424 0 769600 -394.94424 -394.94424 -0.00043493659 -0.0027664097 -0.0040542198 0.0055158197 -394.94424 0 769700 -394.94424 -394.94424 -0.00075618809 -0.0031490648 -0.0030212771 0.0039017776 -394.94424 0 769800 -394.94424 -394.94424 -0.0045290379 -0.0080870706 -0.0025636016 -0.0029364414 -394.94424 0 769900 -394.94424 -394.94424 -0.00011461865 -0.00015435368 -0.00017397779 -1.5524472e-05 -394.94424 0 770000 -394.94424 -394.94424 7.2860983e-09 -5.2559222e-09 7.6719693e-09 1.9442248e-08 -394.94424 0 770001 -394.94424 -394.94424 -1.8500791e-08 1.4348724e-07 -1.3274536e-07 -6.6244249e-08 -394.94424 0 Loop time of 1.3789 on 1 procs for 1175 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.944096985 -394.944240944 -394.944240944 Force two-norm initial, final = 0.186485 2.56147e-10 Force max component initial, final = 0.183171 1.7244e-10 Final line search alpha, max atom move = 1 1.7244e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1383 | 1.1383 | 1.1383 | 0.0 | 82.55 Neigh | 0.038881 | 0.038881 | 0.038881 | 0.0 | 2.82 Comm | 0.057695 | 0.057695 | 0.057695 | 0.0 | 4.18 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.02 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.08 Other | | 0.1427 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 770001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770001 -394.94239 -394.94239 75.015854 26.424383 64.005831 134.61735 -394.94239 0 770100 -394.94248 -394.94248 10.946444 16.543466 6.1175084 10.178358 -394.94248 0 770200 -394.94248 -394.94248 0.20065361 0.16918235 0.21884877 0.21392971 -394.94248 0 770300 -394.94248 -394.94248 0.0037588101 -0.0014648528 0.0047313838 0.0080098992 -394.94248 0 770400 -394.94248 -394.94248 3.6040022e-05 0.00046784102 -0.00010846374 -0.00025125722 -394.94248 0 770500 -394.94248 -394.94248 -6.464526e-07 -5.3628231e-07 -7.4216621e-07 -6.6090929e-07 -394.94248 0 770600 -394.94248 -394.94248 -3.0920826e-10 -1.0152078e-09 -1.2831118e-09 1.3706948e-09 -394.94248 0 Loop time of 0.58758 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 = -394.942385022 -394.942483618 -394.942483618 Force two-norm initial, final = 0.182583 3.44004e-12 Force max component initial, final = 0.161779 1.64724e-12 Final line search alpha, max atom move = 1 1.64724e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49931 | 0.49931 | 0.49931 | 0.0 | 84.98 Neigh | 0.023999 | 0.023999 | 0.023999 | 0.0 | 4.08 Comm | 0.016454 | 0.016454 | 0.016454 | 0.0 | 2.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00058675 | 0.00058675 | 0.00058675 | 0.0 | 0.10 Other | | 0.04711 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 770600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770600 -394.95372 -394.95372 68.346269 10.860052 102.92329 91.255468 -394.95372 0 770700 -394.95378 -394.95378 0.065212846 0.34132049 -0.0029920088 -0.14268994 -394.95378 0 770800 -394.95378 -394.95378 -0.17559206 -0.41008416 -0.01831342 -0.0983786 -394.95378 0 770900 -394.95378 -394.95378 -0.1445499 -0.063833864 -0.12785952 -0.24195632 -394.95378 0 771000 -394.95378 -394.95378 0.24352598 0.87936341 -0.032278048 -0.11650743 -394.95378 0 771100 -394.95378 -394.95378 0.16494616 0.49960299 -0.013812072 0.0090475545 -394.95378 0 771200 -394.95378 -394.95378 0.012370955 0.025910023 0.0073589807 0.0038438606 -394.95378 0 771300 -394.95378 -394.95378 0.024116961 0.012776165 0.0097159453 0.049858774 -394.95378 0 771400 -394.95378 -394.95378 2.347905e-05 -0.00058108182 0.001181754 -0.00053023501 -394.95378 0 771500 -394.95378 -394.95378 -0.0001883583 -0.00021951948 -0.00015719616 -0.00018835927 -394.95378 0 771600 -394.95378 -394.95378 2.4424469e-07 -3.6752599e-06 2.3481643e-06 2.0598297e-06 -394.95378 0 771700 -394.95378 -394.95378 1.8520507e-08 1.6718466e-07 4.1321733e-08 -1.5294487e-07 -394.95378 0 771800 -394.95378 -394.95378 -1.1454376e-09 -2.1058693e-09 -1.1833344e-09 -1.4710907e-10 -394.95378 0 771871 -394.95378 -394.95378 1.5554094e-09 1.0190092e-09 7.7941812e-10 2.8678007e-09 -394.95378 0 Loop time of 1.54436 on 1 procs for 1271 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.953721071 -394.953779573 -394.953779573 Force two-norm initial, final = 0.166813 3.86237e-12 Force max component initial, final = 0.123704 3.44691e-12 Final line search alpha, max atom move = 1 3.44691e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3254 | 1.3254 | 1.3254 | 0.0 | 85.82 Neigh | 0.013764 | 0.013764 | 0.013764 | 0.0 | 0.89 Comm | 0.032862 | 0.032862 | 0.032862 | 0.0 | 2.13 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.08 Other | | 0.1709 | | | 11.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771871 -394.9746 -394.9746 33.894646 -28.612733 110.03757 20.259097 -394.9746 0 771900 -394.97469 -394.97469 1.4538239 0.66836144 2.8168156 0.8762946 -394.97469 0 772000 -394.97469 -394.97469 -0.1717917 0.4255537 -0.043160029 -0.89776876 -394.97469 0 772100 -394.97469 -394.97469 0.0010757964 0.02472499 0.017900048 -0.039397649 -394.97469 0 772200 -394.97469 -394.97469 0.095778465 0.13226874 0.036693765 0.11837289 -394.97469 0 772300 -394.97469 -394.97469 -0.0120604 -0.013944574 -0.017907664 -0.0043289638 -394.97469 0 772400 -394.97469 -394.97469 -1.2770439e-07 -9.7399362e-05 -3.8409404e-05 0.00013542565 -394.97469 0 772500 -394.97469 -394.97469 0.00010522176 0.00025931191 5.8473355e-05 -2.1199926e-06 -394.97469 0 772507 -394.97469 -394.97469 -1.3750416e-05 -1.9907266e-05 9.3300448e-05 -0.00011464443 -394.97469 0 Loop time of 0.806293 on 1 procs for 636 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.974595708 -394.97469469 -394.97469469 Force two-norm initial, final = 0.142277 1.83114e-07 Force max component initial, final = 0.132267 1.37809e-07 Final line search alpha, max atom move = 1 1.37809e-07 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71739 | 0.71739 | 0.71739 | 0.0 | 88.97 Neigh | 0.0021369 | 0.0021369 | 0.0021369 | 0.0 | 0.27 Comm | 0.01659 | 0.01659 | 0.01659 | 0.0 | 2.06 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.08 Other | | 0.0694 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 772507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772507 -395.00132 -395.00132 -17.930872 -72.279313 89.732649 -71.24595 -395.00132 0 772600 -395.00167 -395.00167 -0.7706228 -0.85364164 -0.68841425 -0.7698125 -395.00167 0 772700 -395.00167 -395.00167 0.17614546 0.29031406 -0.14568605 0.38380836 -395.00167 0 772800 -395.00167 -395.00167 0.26145247 0.78224506 0.0050085496 -0.0028962027 -395.00167 0 772900 -395.00167 -395.00167 0.28347516 0.80270532 0.22558184 -0.17786167 -395.00167 0 773000 -395.00167 -395.00167 0.12105181 0.26587229 -0.097092504 0.19437565 -395.00167 0 773100 -395.00167 -395.00167 0.072932106 0.179291 0.0095379602 0.029967353 -395.00167 0 773200 -395.00167 -395.00167 0.068508609 0.057607782 0.17034177 -0.022423722 -395.00167 0 773300 -395.00167 -395.00167 -0.0048652992 0.0024908296 -0.17371169 0.15662497 -395.00167 0 773400 -395.00167 -395.00167 0.15612047 0.12456797 0.30451901 0.039274445 -395.00167 0 773500 -395.00167 -395.00167 0.028874096 0.019351589 0.075051336 -0.0077806375 -395.00167 0 773600 -395.00167 -395.00167 0.0071930785 0.0076297524 0.027752332 -0.013802849 -395.00167 0 773700 -395.00167 -395.00167 0.0026953236 0.004408513 0.0030454807 0.00063197707 -395.00167 0 773800 -395.00167 -395.00167 -0.0022836886 -0.0053643127 -0.0029547983 0.0014680451 -395.00167 0 773900 -395.00167 -395.00167 0.00126118 0.0012574609 0.0014623876 0.0010636915 -395.00167 0 774000 -395.00167 -395.00167 0.00017995386 0.0001794136 0.00019065207 0.00016979591 -395.00167 0 774100 -395.00167 -395.00167 3.8632144e-07 4.3220737e-07 3.387249e-07 3.8803205e-07 -395.00167 0 774200 -395.00167 -395.00167 -4.5536338e-08 -5.0254446e-08 -3.9896465e-08 -4.6458103e-08 -395.00167 0 774300 -395.00167 -395.00167 -3.9479057e-09 -6.7612893e-09 -3.4826391e-09 -1.5997885e-09 -395.00167 0 774367 -395.00167 -395.00167 -3.0107685e-09 -3.8379141e-09 -8.7280059e-10 -4.3215909e-09 -395.00167 0 Loop time of 2.74159 on 1 procs for 1860 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.001319894 -395.001671992 -395.001671992 Force two-norm initial, final = 0.171191 7.60478e-12 Force max component initial, final = 0.107863 5.19497e-12 Final line search alpha, max atom move = 1 5.19497e-12 Iterations, force evaluations = 1860 3720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3971 | 2.3971 | 2.3971 | 0.0 | 87.43 Neigh | 0.0075533 | 0.0075533 | 0.0075533 | 0.0 | 0.28 Comm | 0.089617 | 0.089617 | 0.089617 | 0.0 | 3.27 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.01 Modify | 0.013715 | 0.013715 | 0.013715 | 0.0 | 0.50 Other | | 0.2333 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 774367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774367 -395.03151 -395.03151 -84.741872 -113.97998 53.385377 -193.63101 -395.03151 0 774400 -395.03258 -395.03258 17.35305 -11.731495 51.473608 12.317037 -395.03258 0 774500 -395.03267 -395.03267 7.4566834 9.6614185 1.0323895 11.676242 -395.03267 0 774600 -395.03268 -395.03268 1.8457851 1.134591 2.8786609 1.5241032 -395.03268 0 774700 -395.03268 -395.03268 -0.45066539 -0.59153035 -0.60025141 -0.1602144 -395.03268 0 774800 -395.03268 -395.03268 -0.23069029 -0.33178945 0.1677106 -0.52799203 -395.03268 0 774900 -395.03268 -395.03268 0.070599727 0.0012721288 0.16868252 0.041844534 -395.03268 0 775000 -395.03268 -395.03268 -0.0069144851 -0.0072083561 -0.0038819983 -0.0096531008 -395.03268 0 775100 -395.03268 -395.03268 -0.0031848793 -0.0025267587 -0.0042666625 -0.0027612166 -395.03268 0 775200 -395.03268 -395.03268 -5.6833269e-06 -5.5724245e-06 -6.959719e-06 -4.5178371e-06 -395.03268 0 775290 -395.03268 -395.03268 -1.0364903e-08 -1.903347e-08 1.143511e-07 -1.2641234e-07 -395.03268 0 Loop time of 1.61338 on 1 procs for 923 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.031511589 -395.032676752 -395.032676752 Force two-norm initial, final = 0.290488 2.07055e-10 Force max component initial, final = 0.232735 1.51952e-10 Final line search alpha, max atom move = 1 1.51952e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4044 | 1.4044 | 1.4044 | 0.0 | 87.05 Neigh | 0.045177 | 0.045177 | 0.045177 | 0.0 | 2.80 Comm | 0.024055 | 0.024055 | 0.024055 | 0.0 | 1.49 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.1387 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 775290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775290 -395.0655 -395.0655 -129.07886 -114.29992 8.9255137 -281.86217 -395.0655 0 775300 -395.06667 -395.06667 -30.139574 -19.075117 -75.18369 3.8400835 -395.06667 0 775400 -395.06727 -395.06727 -2.9224062 7.8418929 -5.138026 -11.471085 -395.06727 0 775500 -395.06729 -395.06729 -1.6133463 -5.1657094 0.89906662 -0.57339621 -395.06729 0 775600 -395.06729 -395.06729 0.13847613 0.23976959 0.40154039 -0.2258816 -395.06729 0 775700 -395.06729 -395.06729 -0.015764735 -0.018638941 0.0013762163 -0.030031482 -395.06729 0 775800 -395.06729 -395.06729 0.058970685 0.06281344 0.040611707 0.073486909 -395.06729 0 775900 -395.06729 -395.06729 0.006517514 -0.0038795283 0.0061527938 0.017279276 -395.06729 0 776000 -395.06729 -395.06729 -0.0061433571 -0.0029462444 -0.0070297977 -0.0084540292 -395.06729 0 776100 -395.06729 -395.06729 0.0016168481 -0.00033382983 0.0050437104 0.0001406639 -395.06729 0 776200 -395.06729 -395.06729 -5.3351539e-05 -5.6859074e-05 -6.1770653e-05 -4.1424892e-05 -395.06729 0 776259 -395.06729 -395.06729 -9.0823785e-06 -8.5113015e-06 -5.5593541e-06 -1.317648e-05 -395.06729 0 Loop time of 1.59281 on 1 procs for 969 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.065504026 -395.067286522 -395.067286522 Force two-norm initial, final = 0.381024 2.00156e-08 Force max component initial, final = 0.338711 1.58355e-08 Final line search alpha, max atom move = 1 1.58355e-08 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3928 | 1.3928 | 1.3928 | 0.0 | 87.45 Neigh | 0.02635 | 0.02635 | 0.02635 | 0.0 | 1.65 Comm | 0.0257 | 0.0257 | 0.0257 | 0.0 | 1.61 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.06 Other | | 0.1468 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 776259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776259 -395.09826 -395.09826 -93.644149 -32.609049 -33.508155 -214.81524 -395.09826 0 776300 -395.09908 -395.09908 4.487263 3.8111975 -0.22113235 9.871724 -395.09908 0 776400 -395.09914 -395.09914 0.38678253 -0.065342835 0.26769244 0.95799798 -395.09914 0 776500 -395.09914 -395.09914 0.52854024 0.83901115 0.65346651 0.093143049 -395.09914 0 776600 -395.09914 -395.09914 0.40335814 0.46004855 0.70704422 0.04298165 -395.09914 0 776700 -395.09914 -395.09914 -0.25911137 0.0045548886 -0.57021827 -0.21167073 -395.09914 0 776800 -395.09914 -395.09914 -0.096060323 -0.097462084 -0.18297364 -0.0077452393 -395.09914 0 776900 -395.09914 -395.09914 -0.08394656 -0.12607851 0.001724064 -0.12748524 -395.09914 0 777000 -395.09914 -395.09914 -0.10708987 -0.21901634 -0.0042097903 -0.098043488 -395.09914 0 777100 -395.09914 -395.09914 -0.027863885 -0.0049963979 -0.099374842 0.020779585 -395.09914 0 777159 -395.09914 -395.09914 0.0078741393 0.039561525 -0.018408745 0.0024696373 -395.09914 0 Loop time of 1.53328 on 1 procs for 900 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.09825756 -395.099136555 -395.099136555 Force two-norm initial, final = 0.275592 6.18443e-05 Force max component initial, final = 0.258069 4.75158e-05 Final line search alpha, max atom move = 1 4.75158e-05 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2976 | 1.2976 | 1.2976 | 0.0 | 84.63 Neigh | 0.046984 | 0.046984 | 0.046984 | 0.0 | 3.06 Comm | 0.064498 | 0.064498 | 0.064498 | 0.0 | 4.21 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.06 Other | | 0.1231 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 777159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777159 -395.12101 -395.12101 -64.994361 35.593836 -69.625303 -160.95162 -395.12101 0 777200 -395.12145 -395.12145 -1.5341246 -3.5549216 -8.9145548 7.8671026 -395.12145 0 777300 -395.12147 -395.12147 6.1303491 7.6341139 7.4261447 3.3307889 -395.12147 0 777400 -395.12147 -395.12147 0.010168573 0.049655253 -0.097967754 0.078818219 -395.12147 0 777500 -395.12147 -395.12147 -0.072987429 0.045999517 -0.060709204 -0.2042526 -395.12147 0 777600 -395.12147 -395.12147 -0.021155715 -0.10506678 0.077794055 -0.036194425 -395.12147 0 777700 -395.12147 -395.12147 -0.040737983 -0.036696017 -0.07016025 -0.015357684 -395.12147 0 777800 -395.12147 -395.12147 -0.0086357014 -0.013334613 0.0058911512 -0.018463642 -395.12147 0 777900 -395.12147 -395.12147 -0.0025352345 -0.0066763269 -0.00051835847 -0.00041101819 -395.12147 0 778000 -395.12147 -395.12147 -0.0016791252 -0.0040392357 0.0021102886 -0.0031084284 -395.12147 0 778100 -395.12147 -395.12147 -1.6719484e-05 4.3055841e-06 -0.00014245791 8.7993869e-05 -395.12147 0 778200 -395.12147 -395.12147 -4.0976107e-06 -1.3109689e-05 3.0710693e-05 -2.9893836e-05 -395.12147 0 778300 -395.12147 -395.12147 -9.6384925e-09 -1.1588456e-08 -9.2774108e-09 -8.0496106e-09 -395.12147 0 778400 -395.12147 -395.12147 -1.2007917e-09 2.7947786e-10 -1.1831286e-09 -2.6987245e-09 -395.12147 0 778435 -395.12147 -395.12147 -1.1663979e-09 2.9874079e-10 -8.8772696e-10 -2.9102076e-09 -395.12147 0 Loop time of 1.61463 on 1 procs for 1276 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1210059 -395.121474131 -395.121474131 Force two-norm initial, final = 0.22207 3.78854e-12 Force max component initial, final = 0.193324 3.49577e-12 Final line search alpha, max atom move = 1 3.49577e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4207 | 1.4207 | 1.4207 | 0.0 | 87.99 Neigh | 0.019824 | 0.019824 | 0.019824 | 0.0 | 1.23 Comm | 0.045808 | 0.045808 | 0.045808 | 0.0 | 2.84 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.02 Modify | 0.001209 | 0.001209 | 0.001209 | 0.0 | 0.07 Other | | 0.1268 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 47 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 : 778435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778435 -395.13158 -395.13158 -3.761595 165.49497 -80.006209 -96.773542 -395.13158 0 778500 -395.13177 -395.13177 -2.6885015 -6.4022801 -5.8528881 4.1896637 -395.13177 0 778600 -395.13178 -395.13178 1.0700646 1.4272405 0.53627025 1.2466832 -395.13178 0 778700 -395.13178 -395.13178 -0.061587875 -0.074458415 -0.076768193 -0.033537019 -395.13178 0 778800 -395.13178 -395.13178 0.088655447 0.14737434 0.061300292 0.057291714 -395.13178 0 778900 -395.13178 -395.13178 0.0032495217 0.0022986159 0.0035207053 0.0039292439 -395.13178 0 779000 -395.13178 -395.13178 0.002519756 0.0016626835 0.0029126798 0.0029839048 -395.13178 0 779100 -395.13178 -395.13178 0.0018358717 0.00031475728 0.0029707135 0.0022221443 -395.13178 0 779200 -395.13178 -395.13178 0.00078233629 0.00020417756 0.00057369702 0.0015691343 -395.13178 0 779300 -395.13178 -395.13178 8.4577684e-05 0.00010096756 8.4902507e-05 6.7862988e-05 -395.13178 0 779400 -395.13178 -395.13178 2.0265021e-06 1.104248e-05 5.7602413e-06 -1.0723215e-05 -395.13178 0 779500 -395.13178 -395.13178 6.742708e-08 5.0235729e-08 4.1054303e-08 1.1099121e-07 -395.13178 0 779600 -395.13178 -395.13178 8.8194851e-09 2.0531113e-08 5.425725e-09 5.0161751e-10 -395.13178 0 779700 -395.13178 -395.13178 3.8610081e-10 -2.0897628e-09 -7.8041842e-10 4.0284836e-09 -395.13178 0 779743 -395.13178 -395.13178 -8.6400954e-10 -1.5875124e-09 -2.3582418e-09 1.3537255e-09 -395.13178 0 Loop time of 1.7016 on 1 procs for 1308 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131575138 -395.131778912 -395.131778912 Force two-norm initial, final = 0.251455 4.01289e-12 Force max component initial, final = 0.198755 2.83255e-12 Final line search alpha, max atom move = 1 2.83255e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4505 | 1.4505 | 1.4505 | 0.0 | 85.24 Neigh | 0.053592 | 0.053592 | 0.053592 | 0.0 | 3.15 Comm | 0.033998 | 0.033998 | 0.033998 | 0.0 | 2.00 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.02 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.07 Other | | 0.162 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 779743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779743 -395.13033 -395.13033 61.834894 269.76387 -73.416901 -10.842288 -395.13033 0 779800 -395.1304 -395.1304 -0.076766013 0.19597513 -0.8257348 0.39946163 -395.1304 0 779900 -395.1304 -395.1304 0.47760616 0.81576274 1.4375445 -0.82048871 -395.1304 0 780000 -395.1304 -395.1304 0.0046958064 0.33994434 0.21756181 -0.54341873 -395.1304 0 780100 -395.1304 -395.1304 0.84199758 0.78462783 0.90641232 0.83495259 -395.1304 0 780200 -395.1304 -395.1304 -0.007140464 -0.039968772 -0.038672229 0.057219609 -395.1304 0 780300 -395.1304 -395.1304 -0.027744259 -0.051072115 -0.021361094 -0.010799569 -395.1304 0 780400 -395.1304 -395.1304 -0.00062260349 -0.0003691817 -0.0054762632 0.0039776345 -395.1304 0 780500 -395.1304 -395.1304 -1.7612104e-05 -7.8456315e-05 -7.215792e-05 9.7777922e-05 -395.1304 0 780600 -395.1304 -395.1304 1.4955124e-05 1.0874427e-05 1.4430061e-05 1.9560883e-05 -395.1304 0 780700 -395.1304 -395.1304 1.2634461e-08 1.406028e-08 9.5126202e-09 1.4330483e-08 -395.1304 0 780800 -395.1304 -395.1304 -6.6282118e-10 9.1919257e-10 -9.7497488e-09 6.8420927e-09 -395.1304 0 780839 -395.1304 -395.1304 -6.1441743e-10 -8.4413657e-10 2.0332553e-09 -3.0323711e-09 -395.1304 0 Loop time of 2.02151 on 1 procs for 1096 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.130325367 -395.130404548 -395.130404548 Force two-norm initial, final = 0.336111 7.26574e-12 Force max component initial, final = 0.323965 3.64221e-12 Final line search alpha, max atom move = 1 3.64221e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.781 | 1.781 | 1.781 | 0.0 | 88.10 Neigh | 0.0017304 | 0.0017304 | 0.0017304 | 0.0 | 0.09 Comm | 0.055783 | 0.055783 | 0.055783 | 0.0 | 2.76 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.017192 | 0.017192 | 0.017192 | 0.0 | 0.85 Other | | 0.1655 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 780839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780839 -395.12016 -395.12016 74.944672 238.93629 -72.227096 58.124821 -395.12016 0 780900 -395.12034 -395.12034 -12.410431 -11.281568 -13.757481 -12.192246 -395.12034 0 781000 -395.12035 -395.12035 0.50309247 0.53688684 0.83323348 0.13915708 -395.12035 0 781100 -395.12035 -395.12035 0.27352403 0.31626976 0.33977788 0.16452446 -395.12035 0 781200 -395.12035 -395.12035 -0.2980977 -0.44253628 -0.24748365 -0.20427318 -395.12035 0 781300 -395.12035 -395.12035 -0.039585133 0.0068857628 -0.092857972 -0.032783191 -395.12035 0 781358 -395.12035 -395.12035 -0.018070523 -0.0035622427 -0.02394187 -0.026707456 -395.12035 0 Loop time of 0.755963 on 1 procs for 519 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120159774 -395.12034736 -395.12034736 Force two-norm initial, final = 0.309498 5.53917e-05 Force max component initial, final = 0.286965 3.20801e-05 Final line search alpha, max atom move = 1 3.20801e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62633 | 0.62633 | 0.62633 | 0.0 | 82.85 Neigh | 0.023743 | 0.023743 | 0.023743 | 0.0 | 3.14 Comm | 0.013365 | 0.013365 | 0.013365 | 0.0 | 1.77 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.07 Other | | 0.09192 | | | 12.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 781358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781358 -395.10425 -395.10425 68.531582 162.80737 -70.281571 113.06895 -395.10425 0 781400 -395.10466 -395.10466 -0.82660505 -1.4149044 -1.7451271 0.68021636 -395.10466 0 781500 -395.10468 -395.10468 -0.23395852 -0.046392688 0.79672425 -1.4522071 -395.10468 0 781600 -395.10468 -395.10468 -0.50992204 -0.21987815 0.09768892 -1.4075769 -395.10468 0 781700 -395.10468 -395.10468 0.0016875312 -0.00013814442 0.0027650408 0.0024356972 -395.10468 0 781800 -395.10468 -395.10468 1.9600403e-06 8.3872261e-06 -2.0313643e-06 -4.757409e-07 -395.10468 0 781900 -395.10468 -395.10468 -5.8266501e-09 5.6992616e-06 3.3446738e-06 -9.0614154e-06 -395.10468 0 782000 -395.10468 -395.10468 -2.4897529e-09 8.7825399e-09 2.9499151e-09 -1.9201714e-08 -395.10468 0 782100 -395.10468 -395.10468 1.5331656e-09 -5.0837216e-09 9.7689868e-09 -8.576852e-11 -395.10468 0 782200 -395.10468 -395.10468 3.1894537e-09 3.1180289e-09 3.1603677e-09 3.2899646e-09 -395.10468 0 782225 -395.10468 -395.10468 -2.650803e-09 -4.7260677e-09 -3.2495231e-09 2.3181893e-11 -395.10468 0 Loop time of 1.51548 on 1 procs for 867 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104254371 -395.10467752 -395.10467752 Force two-norm initial, final = 0.258713 6.94137e-12 Force max component initial, final = 0.195562 5.67661e-12 Final line search alpha, max atom move = 1 5.67661e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2853 | 1.2853 | 1.2853 | 0.0 | 84.81 Neigh | 0.021605 | 0.021605 | 0.021605 | 0.0 | 1.43 Comm | 0.06054 | 0.06054 | 0.06054 | 0.0 | 3.99 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.06 Other | | 0.147 | | | 9.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 782225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782225 -395.08283 -395.08283 45.935691 61.96102 -63.116801 138.96286 -395.08283 0 782300 -395.0834 -395.0834 -2.4439065 -2.6132522 -2.2112447 -2.5072226 -395.0834 0 782400 -395.08341 -395.08341 -2.0589527 -0.83921441 -2.0992111 -3.2384327 -395.08341 0 782500 -395.08341 -395.08341 -0.13838086 -0.22816823 -0.10721899 -0.079755371 -395.08341 0 782600 -395.08341 -395.08341 0.47428349 0.45749016 1.1709152 -0.20555487 -395.08341 0 782700 -395.08341 -395.08341 -0.056601692 -0.12074093 -0.02333742 -0.025726725 -395.08341 0 782716 -395.08341 -395.08341 -0.021220758 0.0082897255 -0.0049782364 -0.066973763 -395.08341 0 Loop time of 0.646988 on 1 procs for 491 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.082828532 -395.083409857 -395.083409857 Force two-norm initial, final = 0.210132 9.0311e-05 Force max component initial, final = 0.166944 8.04546e-05 Final line search alpha, max atom move = 1 8.04546e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54207 | 0.54207 | 0.54207 | 0.0 | 83.78 Neigh | 0.048163 | 0.048163 | 0.048163 | 0.0 | 7.44 Comm | 0.014166 | 0.014166 | 0.014166 | 0.0 | 2.19 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.08 Other | | 0.04197 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 42 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 : 782716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782716 -395.0529 -395.0529 -11.075093 -101.26555 -58.584818 126.62509 -395.0529 0 782800 -395.05345 -395.05345 0.40509128 1.3232906 0.19302177 -0.30103848 -395.05345 0 782900 -395.05345 -395.05345 0.41949346 0.039635097 1.0316881 0.18715722 -395.05345 0 783000 -395.05345 -395.05345 0.21046157 0.5271297 -0.15585871 0.26011372 -395.05345 0 783100 -395.05345 -395.05345 -0.057713088 -0.05643333 0.074937576 -0.19164351 -395.05345 0 783200 -395.05345 -395.05345 -0.12067028 -0.14039561 0.018540248 -0.24015549 -395.05345 0 783300 -395.05345 -395.05345 0.00041432516 0.00043232552 0.00034156238 0.00046908757 -395.05345 0 783400 -395.05345 -395.05345 0.00019518831 0.00016039305 0.00019117305 0.00023399883 -395.05345 0 783455 -395.05345 -395.05345 2.3419577e-07 2.0675079e-06 -7.1182809e-08 -1.2937378e-06 -395.05345 0 Loop time of 1.09679 on 1 procs for 739 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.052896715 -395.053454738 -395.053454738 Force two-norm initial, final = 0.219644 6.03203e-09 Force max component initial, final = 0.152138 2.48453e-09 Final line search alpha, max atom move = 1 2.48453e-09 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96028 | 0.96028 | 0.96028 | 0.0 | 87.55 Neigh | 0.01141 | 0.01141 | 0.01141 | 0.0 | 1.04 Comm | 0.044271 | 0.044271 | 0.044271 | 0.0 | 4.04 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.07993 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 783455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783455 -395.0119 -395.0119 -50.576868 -239.86406 -51.792457 139.92591 -395.0119 0 783500 -395.01262 -395.01262 3.4050523 1.7216106 11.278089 -2.7845425 -395.01262 0 783600 -395.01264 -395.01264 -2.9256407 0.3928822 -5.6531089 -3.5166956 -395.01264 0 783700 -395.01264 -395.01264 -0.069493872 -0.038281153 -0.12968981 -0.040510648 -395.01264 0 783800 -395.01264 -395.01264 0.007571562 0.048072042 0.027837226 -0.053194582 -395.01264 0 783900 -395.01264 -395.01264 0.028615353 0.020330579 0.031013735 0.034501746 -395.01264 0 784000 -395.01264 -395.01264 0.002688926 0.0023673413 0.00092916761 0.004770269 -395.01264 0 784100 -395.01264 -395.01264 0.001816712 0.0039746445 0.0017928739 -0.00031738234 -395.01264 0 784200 -395.01264 -395.01264 2.7311663e-05 0.0027226444 -0.0025848551 -5.5854393e-05 -395.01264 0 784300 -395.01264 -395.01264 7.5990627e-06 2.0596663e-05 -2.9223234e-05 3.1423759e-05 -395.01264 0 784400 -395.01264 -395.01264 -1.0022261e-06 -1.0171749e-06 -9.2107178e-07 -1.0684316e-06 -395.01264 0 784457 -395.01264 -395.01264 8.4374564e-10 -3.4425872e-09 -1.7907954e-08 2.3881778e-08 -395.01264 0 Loop time of 1.59882 on 1 procs for 1002 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.011901283 -395.01263869 -395.01263869 Force two-norm initial, final = 0.349161 5.35517e-11 Force max component initial, final = 0.288199 2.86859e-11 Final line search alpha, max atom move = 1 2.86859e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3915 | 1.3915 | 1.3915 | 0.0 | 87.03 Neigh | 0.03684 | 0.03684 | 0.03684 | 0.0 | 2.30 Comm | 0.054454 | 0.054454 | 0.054454 | 0.0 | 3.41 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.1149 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 784457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784457 -394.96248 -394.96248 19.964864 -176.32071 -26.795055 263.01036 -394.96248 0 784500 -394.96429 -394.96429 -13.363205 -8.6866741 -15.582704 -15.820235 -394.96429 0 784600 -394.96435 -394.96435 1.496233 0.53138237 0.21334594 3.7439707 -394.96435 0 784700 -394.96435 -394.96435 0.5479765 -0.023214048 2.7231952 -1.0560516 -394.96435 0 784800 -394.96435 -394.96435 -0.039933293 -0.03834569 -0.083752785 0.0022985974 -394.96435 0 784900 -394.96435 -394.96435 0.0092878072 0.015550091 0.014038257 -0.0017249259 -394.96435 0 785000 -394.96435 -394.96435 0.0055063069 0.00081931382 0.0080153835 0.0076842234 -394.96435 0 785100 -394.96435 -394.96435 0.0039119973 0.0048349689 -0.0023050539 0.0092060769 -394.96435 0 785200 -394.96435 -394.96435 0.0016795637 0.002297966 0.00079356131 0.0019471638 -394.96435 0 785300 -394.96435 -394.96435 -6.670795e-08 -1.1568648e-07 -5.8420248e-08 -2.6017125e-08 -394.96435 0 785350 -394.96435 -394.96435 7.8915303e-09 4.0059146e-09 1.6551166e-08 3.1175101e-09 -394.96435 0 Loop time of 1.68664 on 1 procs for 893 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.962478585 -394.964353572 -394.964353572 Force two-norm initial, final = 0.401537 3.94619e-11 Force max component initial, final = 0.315999 1.98867e-11 Final line search alpha, max atom move = 1 1.98867e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3955 | 1.3955 | 1.3955 | 0.0 | 82.74 Neigh | 0.08478 | 0.08478 | 0.08478 | 0.0 | 5.03 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 1.46 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.05 Other | | 0.1806 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785350 -394.93603 -394.93603 70.647954 51.446644 -57.6455 218.14272 -394.93603 0 785400 -394.93664 -394.93664 8.2842719 0.86925347 9.2876207 14.695941 -394.93664 0 785500 -394.93667 -394.93667 0.74624507 0.62388626 0.83393553 0.78091341 -394.93667 0 785600 -394.93667 -394.93667 0.055058406 0.057304406 0.047741203 0.060129607 -394.93667 0 785700 -394.93667 -394.93667 -0.018845397 -0.028972812 -0.0012232318 -0.026340149 -394.93667 0 785800 -394.93667 -394.93667 0.00033279501 0.00042582633 0.00083450389 -0.0002619452 -394.93667 0 785900 -394.93667 -394.93667 0.00049868144 0.00088799364 0.00038309739 0.00022495329 -394.93667 0 786000 -394.93667 -394.93667 0.00016850569 4.2648754e-05 0.0002233713 0.00023949702 -394.93667 0 786100 -394.93667 -394.93667 -1.3065356e-07 -9.8985203e-08 -4.3897988e-07 1.460044e-07 -394.93667 0 786200 -394.93667 -394.93667 -4.22406e-09 -5.4027988e-08 -3.4674069e-08 7.6029876e-08 -394.93667 0 786206 -394.93667 -394.93667 6.5093401e-09 -3.931976e-10 4.8190558e-09 1.5102162e-08 -394.93667 0 Loop time of 1.67837 on 1 procs for 856 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.936030327 -394.936671475 -394.936671475 Force two-norm initial, final = 0.284633 2.61226e-11 Force max component initial, final = 0.262123 1.81453e-11 Final line search alpha, max atom move = 1 1.81453e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4413 | 1.4413 | 1.4413 | 0.0 | 85.88 Neigh | 0.075497 | 0.075497 | 0.075497 | 0.0 | 4.50 Comm | 0.067434 | 0.067434 | 0.067434 | 0.0 | 4.02 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.05 Other | | 0.09303 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 786206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786206 -394.88562 -394.88562 106.29604 -55.164895 15.077238 358.97577 -394.88562 0 786300 -394.88862 -394.88862 0.10026498 -0.86665483 1.0013477 0.16610207 -394.88862 0 786400 -394.88864 -394.88864 -0.21325413 0.15370523 -0.55509019 -0.23837743 -394.88864 0 786500 -394.88864 -394.88864 0.075383253 -0.060513965 0.21831754 0.068346188 -394.88864 0 786600 -394.88864 -394.88864 -0.39708189 -0.35374512 -0.93020785 0.092707305 -394.88864 0 786700 -394.88864 -394.88864 -0.012417331 -0.033702052 -0.014374599 0.010824658 -394.88864 0 786743 -394.88864 -394.88864 0.00049905001 0.0017673331 -2.7153456e-06 -0.00026746773 -394.88864 0 Loop time of 0.950471 on 1 procs for 537 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.885619214 -394.888641236 -394.888641236 Force two-norm initial, final = 0.464257 2.42895e-06 Force max component initial, final = 0.431416 2.12494e-06 Final line search alpha, max atom move = 1 2.12494e-06 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80053 | 0.80053 | 0.80053 | 0.0 | 84.23 Neigh | 0.049933 | 0.049933 | 0.049933 | 0.0 | 5.25 Comm | 0.036823 | 0.036823 | 0.036823 | 0.0 | 3.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.07 Other | | 0.06245 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 786743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786743 -394.84282 -394.84282 103.69198 -18.889333 6.7748204 323.19046 -394.84282 0 786800 -394.84506 -394.84506 -1.6403355 -38.383357 -14.163173 47.625524 -394.84506 0 786900 -394.84512 -394.84512 0.17731304 0.097320145 -0.020633831 0.4552528 -394.84512 0 787000 -394.84512 -394.84512 -0.018244708 0.12942581 -0.29499684 0.11083691 -394.84512 0 787100 -394.84512 -394.84512 -0.092972826 0.81048095 -0.57148732 -0.51791211 -394.84512 0 787200 -394.84512 -394.84512 0.016866038 0.025666458 0.010000482 0.014931175 -394.84512 0 787235 -394.84512 -394.84512 -0.0083351539 -0.018110827 0.00094809483 -0.0078427298 -394.84512 0 Loop time of 0.75554 on 1 procs for 492 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.842815786 -394.845119953 -394.845119953 Force two-norm initial, final = 0.413235 2.39377e-05 Force max component initial, final = 0.388513 2.1779e-05 Final line search alpha, max atom move = 1 2.1779e-05 Iterations, force evaluations = 492 984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6428 | 0.6428 | 0.6428 | 0.0 | 85.08 Neigh | 0.034925 | 0.034925 | 0.034925 | 0.0 | 4.62 Comm | 0.015969 | 0.015969 | 0.015969 | 0.0 | 2.11 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.01 Modify | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.07 Other | | 0.06118 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787235 -394.80407 -394.80407 109.8842 4.8314805 0.35595262 324.46517 -394.80407 0 787300 -394.80605 -394.80605 -1.877467 -1.5265155 -0.50358547 -3.6023 -394.80605 0 787400 -394.8061 -394.8061 -1.1505022 -0.93277232 -1.2329923 -1.2857421 -394.8061 0 787500 -394.8061 -394.8061 0.43254006 0.47091131 0.59910881 0.22760004 -394.8061 0 787600 -394.8061 -394.8061 -0.0071074756 -0.027539157 -0.01094877 0.0171655 -394.8061 0 787664 -394.8061 -394.8061 0.0014705968 -0.0073053022 0.0086413314 0.0030757612 -394.8061 0 Loop time of 0.600688 on 1 procs for 429 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.8040699 -394.806103142 -394.806103142 Force two-norm initial, final = 0.410574 1.57168e-05 Force max component initial, final = 0.390136 1.03927e-05 Final line search alpha, max atom move = 1 1.03927e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46558 | 0.46558 | 0.46558 | 0.0 | 77.51 Neigh | 0.041799 | 0.041799 | 0.041799 | 0.0 | 6.96 Comm | 0.015962 | 0.015962 | 0.015962 | 0.0 | 2.66 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.08 Other | | 0.07676 | | | 12.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 80 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 : 787664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787664 -394.77086 -394.77086 118.24884 28.093164 -5.255361 331.90871 -394.77086 0 787700 -394.77253 -394.77253 -3.4114501 -31.24828 42.576157 -21.562228 -394.77253 0 787800 -394.77268 -394.77268 0.31209779 0.030003752 0.43002113 0.47626848 -394.77268 0 787900 -394.77268 -394.77268 -0.37238023 -0.95659914 0.1516024 -0.31214397 -394.77268 0 788000 -394.77268 -394.77268 -1.1160267 -0.69550815 -1.8018887 -0.85068317 -394.77268 0 788100 -394.77268 -394.77268 -0.27380039 -0.22622257 -0.2396392 -0.35553939 -394.77268 0 788197 -394.77268 -394.77268 0.0057443997 -0.0074204133 6.4770317e-05 0.024588842 -394.77268 0 Loop time of 0.739701 on 1 procs for 533 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.770860958 -394.772684706 -394.772684706 Force two-norm initial, final = 0.417292 3.51219e-05 Force max component initial, final = 0.39918 2.95704e-05 Final line search alpha, max atom move = 1 2.95704e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59113 | 0.59113 | 0.59113 | 0.0 | 79.92 Neigh | 0.060566 | 0.060566 | 0.060566 | 0.0 | 8.19 Comm | 0.029265 | 0.029265 | 0.029265 | 0.0 | 3.96 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.08 Other | | 0.058 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 788197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788197 -394.74447 -394.74447 123.56853 58.677351 -8.5795672 320.6078 -394.74447 0 788200 -394.74457 -394.74457 91.683925 86.610205 82.833595 105.60797 -394.74457 0 788300 -394.74595 -394.74595 -0.041470847 -9.0112446 8.6454188 0.2414132 -394.74595 0 788400 -394.74596 -394.74596 -0.54399511 0.63072815 -0.64553588 -1.6171776 -394.74596 0 788500 -394.74596 -394.74596 -0.013910861 -0.00061243501 -0.026895952 -0.014224197 -394.74596 0 788555 -394.74596 -394.74596 -0.0022115825 -0.0033149736 -0.0036333248 0.00031355077 -394.74596 0 Loop time of 0.639034 on 1 procs for 358 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.744468989 -394.745960409 -394.745960409 Force two-norm initial, final = 0.405076 1.05451e-05 Force max component initial, final = 0.385682 4.37216e-06 Final line search alpha, max atom move = 1 4.37216e-06 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48611 | 0.48611 | 0.48611 | 0.0 | 76.07 Neigh | 0.064919 | 0.064919 | 0.064919 | 0.0 | 10.16 Comm | 0.028591 | 0.028591 | 0.028591 | 0.0 | 4.47 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.011182 | 0.011182 | 0.011182 | 0.0 | 1.75 Other | | 0.04816 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 788555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788555 -394.72536 -394.72536 119.2511 85.071063 -9.3655369 282.04776 -394.72536 0 788600 -394.7263 -394.7263 -2.0966253 0.62526909 0.042694444 -6.9578396 -394.7263 0 788700 -394.72639 -394.72639 2.696785 1.2886028 0.66465144 6.1371007 -394.72639 0 788800 -394.72639 -394.72639 0.15582222 0.095972501 0.070933154 0.30056101 -394.72639 0 788900 -394.72639 -394.72639 -0.043822615 -0.08016787 0.01776084 -0.069060814 -394.72639 0 789000 -394.72639 -394.72639 -0.0021313088 -0.0091645848 -0.025406103 0.028176761 -394.72639 0 789100 -394.72639 -394.72639 -0.00019330953 -0.00022068046 -0.00021028832 -0.00014895982 -394.72639 0 789200 -394.72639 -394.72639 -0.00014080055 -0.00019009002 -8.7387678e-05 -0.00014492395 -394.72639 0 789300 -394.72639 -394.72639 1.8762372e-08 5.4467796e-07 1.4893389e-06 -1.9777298e-06 -394.72639 0 789400 -394.72639 -394.72639 -5.0129324e-09 -8.817874e-09 -3.5104642e-09 -2.7104591e-09 -394.72639 0 789473 -394.72639 -394.72639 3.883332e-09 8.1377594e-10 3.0881354e-09 7.7480845e-09 -394.72639 0 Loop time of 1.14825 on 1 procs for 918 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.725359873 -394.726391255 -394.726391255 Force two-norm initial, final = 0.363608 1.01429e-11 Force max component initial, final = 0.339377 9.32266e-12 Final line search alpha, max atom move = 1 9.32266e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95779 | 0.95779 | 0.95779 | 0.0 | 83.41 Neigh | 0.033752 | 0.033752 | 0.033752 | 0.0 | 2.94 Comm | 0.044636 | 0.044636 | 0.044636 | 0.0 | 3.89 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.09 Other | | 0.1108 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 789473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789473 -394.71344 -394.71344 98.266061 90.184438 -8.9573907 213.57114 -394.71344 0 789500 -394.7139 -394.7139 0.69096477 3.952758 -2.8164743 0.93661061 -394.7139 0 789600 -394.71397 -394.71397 -1.9197704 -0.8884774 -4.5545505 -0.31628322 -394.71397 0 789700 -394.71397 -394.71397 -0.65341431 -0.0031037169 -1.2247681 -0.73237112 -394.71397 0 789800 -394.71397 -394.71397 -0.46401446 -0.1627374 -0.18351746 -1.0457885 -394.71397 0 789900 -394.71397 -394.71397 -0.058002548 -0.0745084 -0.051406307 -0.048092938 -394.71397 0 790000 -394.71397 -394.71397 -0.016208284 0.0079385365 -0.019204935 -0.037358454 -394.71397 0 790100 -394.71397 -394.71397 -0.041891698 -0.049676425 -0.048026903 -0.027971765 -394.71397 0 790200 -394.71397 -394.71397 0.025802375 -0.0035773661 0.064298326 0.016686165 -394.71397 0 790300 -394.71397 -394.71397 0.00090551765 0.0010027695 0.00068254019 0.0010312433 -394.71397 0 790400 -394.71397 -394.71397 -4.3243895e-06 -7.0875049e-06 -8.4201311e-06 2.5344674e-06 -394.71397 0 790500 -394.71397 -394.71397 -9.3540249e-09 1.5757091e-07 -1.0250107e-07 -8.3131912e-08 -394.71397 0 790589 -394.71397 -394.71397 3.828691e-08 3.829369e-08 3.0247644e-08 4.6319395e-08 -394.71397 0 Loop time of 2.32345 on 1 procs for 1116 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.71344099 -394.713969781 -394.713969781 Force two-norm initial, final = 0.28438 8.71463e-11 Force max component initial, final = 0.25704 5.57463e-11 Final line search alpha, max atom move = 1 5.57463e-11 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9192 | 1.9192 | 1.9192 | 0.0 | 82.60 Neigh | 0.10457 | 0.10457 | 0.10457 | 0.0 | 4.50 Comm | 0.044495 | 0.044495 | 0.044495 | 0.0 | 1.92 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.0011797 | 0.0011797 | 0.0011797 | 0.0 | 0.05 Other | | 0.2538 | | | 10.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 790589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790589 -394.70824 -394.70824 53.447629 59.110039 -11.717237 112.95009 -394.70824 0 790600 -394.70833 -394.70833 41.948696 13.781588 14.239693 97.824808 -394.70833 0 790700 -394.70837 -394.70837 0.043741211 0.27592578 0.43528611 -0.57998825 -394.70837 0 790800 -394.70837 -394.70837 -1.2709716 -1.7564511 -1.2564357 -0.80002807 -394.70837 0 790900 -394.70837 -394.70837 -0.15938637 0.16108888 0.048354673 -0.68760265 -394.70837 0 791000 -394.70837 -394.70837 -0.0015373448 -0.0092725035 0.014042148 -0.0093816791 -394.70837 0 791100 -394.70837 -394.70837 -0.011337196 -0.018004218 -0.0092811121 -0.0067262584 -394.70837 0 791200 -394.70837 -394.70837 -0.001969664 -0.0011367337 -0.0022432776 -0.0025289807 -394.70837 0 791300 -394.70837 -394.70837 2.872264e-07 4.3243554e-06 2.6551936e-06 -6.1178698e-06 -394.70837 0 791400 -394.70837 -394.70837 3.166034e-09 -1.1611474e-11 -1.6130263e-08 2.5639976e-08 -394.70837 0 791460 -394.70837 -394.70837 8.3016438e-09 4.6230688e-09 1.4510569e-08 5.7712941e-09 -394.70837 0 Loop time of 1.1206 on 1 procs for 871 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708241337 -394.708371636 -394.708371636 Force two-norm initial, final = 0.155955 2.89008e-11 Force max component initial, final = 0.135964 1.74698e-11 Final line search alpha, max atom move = 1 1.74698e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97096 | 0.97096 | 0.97096 | 0.0 | 86.65 Neigh | 0.055475 | 0.055475 | 0.055475 | 0.0 | 4.95 Comm | 0.023088 | 0.023088 | 0.023088 | 0.0 | 2.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.08 Other | | 0.07006 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 38 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 : 791460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791460 -394.70928 -394.70928 -3.0186835 5.6261191 -16.549057 1.8668879 -394.70928 0 791500 -394.70931 -394.70931 0.097837311 0.12017699 2.0394789 -1.8661439 -394.70931 0 791600 -394.70931 -394.70931 0.36906932 0.6569305 0.2739856 0.17629185 -394.70931 0 791700 -394.70931 -394.70931 0.36616677 0.038542625 0.85505699 0.20490069 -394.70931 0 791800 -394.70931 -394.70931 0.25148954 0.41602168 -0.73406339 1.0725103 -394.70931 0 791900 -394.70931 -394.70931 0.26530328 0.051813008 0.19515432 0.54894252 -394.70931 0 792000 -394.70931 -394.70931 0.02570226 0.025262637 0.030149516 0.021694628 -394.70931 0 792100 -394.70931 -394.70931 0.052202325 0.055909835 0.01405224 0.0866449 -394.70931 0 792200 -394.70931 -394.70931 0.0069232295 0.029935184 -0.01122721 0.0020617144 -394.70931 0 792300 -394.70931 -394.70931 -0.00013234507 6.6679875e-05 -1.1907763e-05 -0.00045180732 -394.70931 0 792400 -394.70931 -394.70931 -0.00016227799 -0.00068271118 -0.00074574481 0.00094162202 -394.70931 0 792500 -394.70931 -394.70931 -6.2404498e-05 -0.00010732179 3.0347097e-05 -0.00011023881 -394.70931 0 792600 -394.70931 -394.70931 -1.3821912e-10 2.1466229e-08 -8.1065785e-10 -2.1070229e-08 -394.70931 0 792700 -394.70931 -394.70931 1.0250245e-08 -1.195896e-08 6.3428561e-09 3.636684e-08 -394.70931 0 792773 -394.70931 -394.70931 -6.8468703e-09 -9.2092531e-09 -2.3338119e-09 -8.9975458e-09 -394.70931 0 Loop time of 1.39183 on 1 procs for 1313 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.709282953 -394.709310101 -394.709310101 Force two-norm initial, final = 0.0260318 1.75124e-11 Force max component initial, final = 0.0199228 1.10864e-11 Final line search alpha, max atom move = 1 1.10864e-11 Iterations, force evaluations = 1313 2626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2375 | 1.2375 | 1.2375 | 0.0 | 88.91 Neigh | 0.0065269 | 0.0065269 | 0.0065269 | 0.0 | 0.47 Comm | 0.031684 | 0.031684 | 0.031684 | 0.0 | 2.28 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.09 Other | | 0.1147 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 792773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792773 -394.71679 -394.71679 -45.733904 -29.063415 -13.001929 -95.136367 -394.71679 0 792800 -394.71702 -394.71702 -3.4758971 2.8760736 -0.49028527 -12.81348 -394.71702 0 792900 -394.71703 -394.71703 -0.10455524 -0.7896536 0.32844179 0.1475461 -394.71703 0 793000 -394.71703 -394.71703 0.16188972 0.40657982 -0.010736684 0.089826013 -394.71703 0 793100 -394.71703 -394.71703 0.018342444 0.011133065 0.021515481 0.022378785 -394.71703 0 793200 -394.71703 -394.71703 -0.018957186 -0.019798615 0.0064029184 -0.043475861 -394.71703 0 793300 -394.71703 -394.71703 -0.006408667 -0.011842911 -0.0087462702 0.0013631801 -394.71703 0 793400 -394.71703 -394.71703 -0.001517455 -0.0021746834 0.0045095318 -0.0068872135 -394.71703 0 793500 -394.71703 -394.71703 0.0014129434 0.002954293 0.0023969318 -0.0011123944 -394.71703 0 793600 -394.71703 -394.71703 9.0227805e-07 3.9132308e-06 -2.3377386e-06 1.1313419e-06 -394.71703 0 793700 -394.71703 -394.71703 3.6282837e-07 2.0578823e-07 5.0565011e-07 3.7704678e-07 -394.71703 0 793800 -394.71703 -394.71703 -2.3669533e-08 -1.6664885e-08 -2.6613949e-08 -2.7729765e-08 -394.71703 0 793900 -394.71703 -394.71703 5.0150036e-10 4.5928556e-10 -4.3751258e-10 1.4827281e-09 -394.71703 0 793970 -394.71703 -394.71703 6.531246e-11 8.6140141e-10 2.2918432e-10 -8.9464835e-10 -394.71703 0 Loop time of 1.92527 on 1 procs for 1197 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.716790433 -394.717033579 -394.717033579 Force two-norm initial, final = 0.12779 1.70557e-12 Force max component initial, final = 0.11453 1.077e-12 Final line search alpha, max atom move = 1 1.077e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7153 | 1.7153 | 1.7153 | 0.0 | 89.09 Neigh | 0.013607 | 0.013607 | 0.013607 | 0.0 | 0.71 Comm | 0.058748 | 0.058748 | 0.058748 | 0.0 | 3.05 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.01 Modify | 0.0011623 | 0.0011623 | 0.0011623 | 0.0 | 0.06 Other | | 0.1362 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 34 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 : 793970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793970 -394.73155 -394.73155 -72.57476 -37.528657 -3.5235381 -176.67209 -394.73155 0 794000 -394.73216 -394.73216 1.0914093 -6.2570782 6.9989557 2.5323504 -394.73216 0 794100 -394.73222 -394.73222 -4.0858208 -6.0516905 -2.2651714 -3.9406007 -394.73222 0 794200 -394.73222 -394.73222 0.26845129 0.083388553 0.44967425 0.27229106 -394.73222 0 794300 -394.73222 -394.73222 -0.0011481571 0.017095061 -0.030814328 0.010274796 -394.73222 0 794400 -394.73222 -394.73222 -0.025406828 -0.028911118 -0.01276129 -0.034548076 -394.73222 0 794500 -394.73222 -394.73222 -0.00053385592 0.00020330122 -0.0023722718 0.00056740283 -394.73222 0 794600 -394.73222 -394.73222 -0.00012410689 -0.00012823115 -0.00019389433 -5.0195181e-05 -394.73222 0 794700 -394.73222 -394.73222 -4.7485767e-07 6.7955825e-06 3.1627564e-05 -3.9847719e-05 -394.73222 0 794778 -394.73222 -394.73222 2.2401943e-08 2.3259787e-08 2.6752499e-08 1.7193541e-08 -394.73222 0 Loop time of 1.63066 on 1 procs for 808 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.731551019 -394.732218319 -394.732218319 Force two-norm initial, final = 0.227355 6.23071e-11 Force max component initial, final = 0.212664 3.2196e-11 Final line search alpha, max atom move = 1 3.2196e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4371 | 1.4371 | 1.4371 | 0.0 | 88.13 Neigh | 0.028143 | 0.028143 | 0.028143 | 0.0 | 1.73 Comm | 0.054319 | 0.054319 | 0.054319 | 0.0 | 3.33 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.05 Other | | 0.1101 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 66 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 : 794778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794778 -394.75459 -394.75459 -91.195968 -30.851888 3.6756301 -246.41165 -394.75459 0 794800 -394.75563 -394.75563 70.415948 94.11598 63.947989 53.183874 -394.75563 0 794900 -394.75578 -394.75578 2.2712939 2.1450995 3.8176911 0.8510912 -394.75578 0 795000 -394.75579 -394.75579 -0.16926653 0.24045704 -0.5755366 -0.17272004 -394.75579 0 795100 -394.75579 -394.75579 -0.041512118 -0.027196746 -0.034759848 -0.062579759 -394.75579 0 795200 -394.75579 -394.75579 -0.045267791 -0.018778045 -0.12673426 0.0097089303 -394.75579 0 795300 -394.75579 -394.75579 -0.014779506 -0.028197916 -0.026864291 0.010723689 -394.75579 0 795400 -394.75579 -394.75579 -0.014429035 -0.0063186627 -0.021441121 -0.015527321 -394.75579 0 795500 -394.75579 -394.75579 -0.010877608 -0.0078152775 -0.016353691 -0.0084638552 -394.75579 0 795600 -394.75579 -394.75579 -0.023175135 -0.056180058 0.00721144 -0.020556788 -394.75579 0 795700 -394.75579 -394.75579 -0.0017365865 0.00088819384 -0.00357276 -0.0025251933 -394.75579 0 795800 -394.75579 -394.75579 -7.3656074e-05 -0.00010481667 -4.9135288e-05 -6.7016262e-05 -394.75579 0 795900 -394.75579 -394.75579 -1.4899619e-06 -1.072104e-05 1.4090063e-06 4.8421483e-06 -394.75579 0 795934 -394.75579 -394.75579 1.2187638e-09 1.1564831e-08 1.2029671e-08 -1.9938211e-08 -394.75579 0 Loop time of 1.77412 on 1 procs for 1156 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.754587091 -394.755789456 -394.755789456 Force two-norm initial, final = 0.311426 8.98391e-11 Force max component initial, final = 0.296562 2.39972e-11 Final line search alpha, max atom move = 1 2.39972e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5064 | 1.5064 | 1.5064 | 0.0 | 84.91 Neigh | 0.054275 | 0.054275 | 0.054275 | 0.0 | 3.06 Comm | 0.042802 | 0.042802 | 0.042802 | 0.0 | 2.41 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0011058 | 0.0011058 | 0.0011058 | 0.0 | 0.06 Other | | 0.1693 | | | 9.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 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 : 795934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795934 -394.78682 -394.78682 -109.76511 -24.352814 2.7852704 -307.72779 -394.78682 0 796000 -394.78857 -394.78857 -36.396643 -0.41087067 -44.239074 -64.539985 -394.78857 0 796100 -394.78861 -394.78861 -0.057573426 -0.15601948 -0.24613052 0.22942973 -394.78861 0 796200 -394.78861 -394.78861 -0.085264456 -0.031629128 -0.14322455 -0.080939694 -394.78861 0 796300 -394.78861 -394.78861 -0.075783964 -0.063584489 -0.060699373 -0.10306803 -394.78861 0 796400 -394.78861 -394.78861 -0.0022156903 -0.0026641345 -0.0016815254 -0.0023014109 -394.78861 0 796500 -394.78861 -394.78861 -1.6540547e-06 -1.8644362e-06 -3.1057304e-06 8.0026387e-09 -394.78861 0 796600 -394.78861 -394.78861 -3.4809395e-08 1.8344077e-08 -1.0615346e-07 -1.66188e-08 -394.78861 0 796673 -394.78861 -394.78861 -1.9222743e-08 1.7695032e-08 -1.9966984e-08 -5.5396277e-08 -394.78861 0 Loop time of 1.03042 on 1 procs for 739 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.78682442 -394.788607183 -394.788607183 Force two-norm initial, final = 0.386095 7.41467e-11 Force max component initial, final = 0.370276 6.66611e-11 Final line search alpha, max atom move = 1 6.66611e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90759 | 0.90759 | 0.90759 | 0.0 | 88.08 Neigh | 0.025871 | 0.025871 | 0.025871 | 0.0 | 2.51 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 1.95 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.07 Other | | 0.07597 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 796673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796673 -394.82875 -394.82875 -130.35766 -22.098563 -6.6192938 -362.35512 -394.82875 0 796700 -394.8309 -394.8309 5.298822 5.4764761 -6.6224215 17.042411 -394.8309 0 796800 -394.83111 -394.83111 -0.86853696 -8.2946347 8.9715289 -3.2825051 -394.83111 0 796900 -394.83111 -394.83111 -0.59612524 -0.72956518 -0.84332204 -0.21548851 -394.83111 0 797000 -394.83111 -394.83111 0.017194274 -0.015064463 0.011986933 0.054660352 -394.83111 0 797100 -394.83111 -394.83111 0.010494968 -0.025381337 0.0096863138 0.047179926 -394.83111 0 797187 -394.83111 -394.83111 -0.0016933587 -0.00086859339 -0.0024821691 -0.0017293137 -394.83111 0 Loop time of 0.51573 on 1 procs for 514 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 = -394.828746422 -394.831111937 -394.831111937 Force two-norm initial, final = 0.453138 6.7486e-06 Force max component initial, final = 0.435894 2.98484e-06 Final line search alpha, max atom move = 1 2.98484e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4314 | 0.4314 | 0.4314 | 0.0 | 83.65 Neigh | 0.029186 | 0.029186 | 0.029186 | 0.0 | 5.66 Comm | 0.014671 | 0.014671 | 0.014671 | 0.0 | 2.84 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.10 Other | | 0.03985 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 797187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797187 -394.88053 -394.88053 -146.05654 -8.20162 -19.091355 -410.87665 -394.88053 0 797200 -394.88291 -394.88291 -48.877723 -50.390051 -29.32116 -66.921957 -394.88291 0 797300 -394.88348 -394.88348 -39.755506 -55.463131 -34.130191 -29.673196 -394.88348 0 797400 -394.8835 -394.8835 -1.8550798 -3.7972783 -1.1864604 -0.58150089 -394.8835 0 797500 -394.8835 -394.8835 0.69699929 -0.3941535 1.4211559 1.0639955 -394.8835 0 797600 -394.8835 -394.8835 0.079434378 0.19328462 -0.020794565 0.065813078 -394.8835 0 797639 -394.8835 -394.8835 -0.0084905611 -0.0037447943 -0.016465891 -0.0052609983 -394.8835 0 Loop time of 0.734209 on 1 procs for 452 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.880528102 -394.883501161 -394.883501161 Force two-norm initial, final = 0.512673 3.40606e-05 Force max component initial, final = 0.494113 1.97941e-05 Final line search alpha, max atom move = 1 1.97941e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59253 | 0.59253 | 0.59253 | 0.0 | 80.70 Neigh | 0.032088 | 0.032088 | 0.032088 | 0.0 | 4.37 Comm | 0.013295 | 0.013295 | 0.013295 | 0.0 | 1.81 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.016615 | 0.016615 | 0.016615 | 0.0 | 2.26 Other | | 0.07958 | | | 10.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 797639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797639 -394.9424 -394.9424 -155.32379 27.656099 -30.10927 -463.51819 -394.9424 0 797700 -394.94611 -394.94611 -5.2842332 -5.8679685 -5.3764709 -4.6082603 -394.94611 0 797800 -394.94628 -394.94628 -0.95440038 -0.38775687 -0.10894506 -2.3664992 -394.94628 0 797900 -394.94629 -394.94629 0.099798041 1.3713162 -1.098594 0.026671928 -394.94629 0 798000 -394.94629 -394.94629 0.29311866 0.98372357 -0.12507571 0.020708103 -394.94629 0 798100 -394.94629 -394.94629 -0.21795748 -0.26784077 -0.094976919 -0.29105476 -394.94629 0 798200 -394.94629 -394.94629 -0.0067789478 -0.032068626 0.0067683153 0.0049634672 -394.94629 0 798300 -394.94629 -394.94629 -0.00064562727 -0.0019988802 0.0031382812 -0.0030762829 -394.94629 0 798400 -394.94629 -394.94629 -6.2904355e-05 -1.6369538e-05 -1.845186e-06 -0.00017049834 -394.94629 0 798412 -394.94629 -394.94629 -8.5190566e-06 8.3384229e-05 7.9525163e-05 -0.00018846656 -394.94629 0 Loop time of 1.36187 on 1 procs for 773 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.942399563 -394.946288081 -394.946288081 Force two-norm initial, final = 0.579667 2.67419e-07 Force max component initial, final = 0.557231 2.26608e-07 Final line search alpha, max atom move = 1 2.26608e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1131 | 1.1131 | 1.1131 | 0.0 | 81.74 Neigh | 0.050537 | 0.050537 | 0.050537 | 0.0 | 3.71 Comm | 0.022493 | 0.022493 | 0.022493 | 0.0 | 1.65 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.06 Other | | 0.1748 | | | 12.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 122 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 : 798412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798412 -395.01423 -395.01423 -118.49147 131.97671 -27.040984 -460.41015 -395.01423 0 798500 -395.01772 -395.01772 -21.6139 -22.470569 -14.50629 -27.864839 -395.01772 0 798600 -395.0178 -395.0178 -0.18933952 -0.36809687 0.10732647 -0.30724815 -395.0178 0 798700 -395.0178 -395.0178 -0.12693447 -0.48994448 -0.1929677 0.30210878 -395.0178 0 798800 -395.0178 -395.0178 0.0016784079 8.3681047e-05 0.00099577719 0.0039557654 -395.0178 0 798900 -395.0178 -395.0178 0.00032473759 0.00046960423 0.000284191 0.00022041755 -395.0178 0 799000 -395.0178 -395.0178 3.8451889e-06 3.3852074e-06 -8.1763041e-06 1.6326663e-05 -395.0178 0 799100 -395.0178 -395.0178 2.0950085e-07 2.4947599e-07 1.5436942e-07 2.2465714e-07 -395.0178 0 799190 -395.0178 -395.0178 1.9231105e-08 2.0084227e-08 1.4454408e-08 2.3154679e-08 -395.0178 0 Loop time of 1.5902 on 1 procs for 778 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014228558 -395.01780103 -395.01780103 Force two-norm initial, final = 0.596622 4.1681e-11 Force max component initial, final = 0.553289 2.78333e-11 Final line search alpha, max atom move = 1 2.78333e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3581 | 1.3581 | 1.3581 | 0.0 | 85.41 Neigh | 0.10192 | 0.10192 | 0.10192 | 0.0 | 6.41 Comm | 0.066365 | 0.066365 | 0.066365 | 0.0 | 4.17 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.05 Other | | 0.06283 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 799190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799190 -395.08609 -395.08609 -32.057625 227.0053 4.7263894 -327.90456 -395.08609 0 799200 -395.08743 -395.08743 -284.55132 -316.8358 -224.93822 -311.87993 -395.08743 0 799300 -395.08777 -395.08777 -0.99027439 -1.6250436 -0.8900082 -0.4557714 -395.08777 0 799400 -395.08778 -395.08778 -0.48905025 -0.51189804 -0.7000345 -0.25521821 -395.08778 0 799500 -395.08778 -395.08778 -0.41130812 -0.26368727 -0.33508187 -0.63515522 -395.08778 0 799600 -395.08778 -395.08778 -0.4098845 -0.60414711 -0.55071464 -0.074791737 -395.08778 0 799700 -395.08778 -395.08778 0.012052611 0.0083451414 -0.029450544 0.057263236 -395.08778 0 799774 -395.08778 -395.08778 -0.021018603 -0.034956207 -0.0097935968 -0.018306005 -395.08778 0 Loop time of 0.831639 on 1 procs for 584 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.086087624 -395.087779041 -395.087779041 Force two-norm initial, final = 0.4919 6.77115e-05 Force max component initial, final = 0.39395 4.1977e-05 Final line search alpha, max atom move = 1 4.1977e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7197 | 0.7197 | 0.7197 | 0.0 | 86.54 Neigh | 0.034078 | 0.034078 | 0.034078 | 0.0 | 4.10 Comm | 0.016402 | 0.016402 | 0.016402 | 0.0 | 1.97 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.07 Other | | 0.06074 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 799774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799774 -395.14825 -395.14825 -50.107284 101.27362 31.131508 -282.72698 -395.14825 0 799800 -395.14936 -395.14936 -7.1529587 -9.024732 -8.3661646 -4.0679796 -395.14936 0 799900 -395.14948 -395.14948 0.11072064 0.35826915 -0.67095877 0.64485155 -395.14948 0 800000 -395.14948 -395.14948 0.11680289 -0.62074807 -0.22873013 1.1998869 -395.14948 0 800100 -395.14948 -395.14948 0.01668213 0.19575558 -0.00074838759 -0.14496081 -395.14948 0 800200 -395.14948 -395.14948 0.054266655 0.055175021 0.029844836 0.077780109 -395.14948 0 800300 -395.14948 -395.14948 -0.0097499482 0.037424139 -0.052427028 -0.014246956 -395.14948 0 800400 -395.14948 -395.14948 -0.00098251265 0.00088059663 0.0070686449 -0.010896779 -395.14948 0 800500 -395.14948 -395.14948 -0.0099073823 -0.016062478 -0.0038727397 -0.0097869289 -395.14948 0 800600 -395.14948 -395.14948 -2.4216067e-06 6.1440195e-06 1.5108005e-06 -1.491964e-05 -395.14948 0 800700 -395.14948 -395.14948 -4.0166863e-07 -4.3593743e-07 -5.1307792e-07 -2.5599053e-07 -395.14948 0 800800 -395.14948 -395.14948 -1.3227426e-08 -1.2595316e-08 -1.2302114e-08 -1.4784848e-08 -395.14948 0 800900 -395.14948 -395.14948 -6.3447302e-10 -3.9217666e-10 -1.1868346e-09 -3.2440779e-10 -395.14948 0 801000 -395.14948 -395.14948 4.1953446e-10 3.4724722e-09 -1.9739269e-09 -2.3994194e-10 -395.14948 0 801015 -395.14948 -395.14948 1.6504761e-09 4.3788138e-10 2.4198332e-09 2.0937137e-09 -395.14948 0 Loop time of 1.57942 on 1 procs for 1241 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.148250027 -395.149477287 -395.149477287 Force two-norm initial, final = 0.375177 4.17034e-12 Force max component initial, final = 0.339651 2.90662e-12 Final line search alpha, max atom move = 1 2.90662e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4078 | 1.4078 | 1.4078 | 0.0 | 89.14 Neigh | 0.030659 | 0.030659 | 0.030659 | 0.0 | 1.94 Comm | 0.031463 | 0.031463 | 0.031463 | 0.0 | 1.99 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.07 Other | | 0.1081 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 801015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801015 -395.20102 -395.20102 -103.42422 -72.644072 45.860672 -283.48927 -395.20102 0 801100 -395.20228 -395.20228 -5.2137713 -27.694187 -5.7063822 17.759256 -395.20228 0 801200 -395.20229 -395.20229 -2.5821876 -3.8624371 -1.0429417 -2.841184 -395.20229 0 801300 -395.2023 -395.2023 -0.22864469 0.23428811 -0.08100768 -0.8392145 -395.2023 0 801400 -395.2023 -395.2023 0.03105405 0.072748285 -0.034042413 0.054456279 -395.2023 0 801500 -395.2023 -395.2023 0.015325341 -0.0027613011 0.027139797 0.021597527 -395.2023 0 801600 -395.2023 -395.2023 0.0032536157 -0.0080276278 0.0034944202 0.014294055 -395.2023 0 801669 -395.2023 -395.2023 -0.0010975675 -0.015552353 0.0053154481 0.0069442021 -395.2023 0 Loop time of 1.22333 on 1 procs for 654 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.201024368 -395.202295027 -395.202295027 Force two-norm initial, final = 0.368263 3.00561e-05 Force max component initial, final = 0.340533 1.86791e-05 Final line search alpha, max atom move = 1 1.86791e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0362 | 1.0362 | 1.0362 | 0.0 | 84.70 Neigh | 0.065381 | 0.065381 | 0.065381 | 0.0 | 5.34 Comm | 0.017348 | 0.017348 | 0.017348 | 0.0 | 1.42 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.05 Other | | 0.1037 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 801669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801669 -395.24601 -395.24601 -129.02602 -177.70351 53.788381 -263.16292 -395.24601 0 801700 -395.24699 -395.24699 71.283016 49.552159 117.88038 46.416513 -395.24699 0 801800 -395.2471 -395.2471 -0.47789807 3.6909715 -3.3698749 -1.7547909 -395.2471 0 801900 -395.24711 -395.24711 0.056166406 0.42396279 0.21882488 -0.47428845 -395.24711 0 802000 -395.24711 -395.24711 0.23498323 0.23319856 0.13886611 0.33288503 -395.24711 0 802100 -395.24711 -395.24711 -0.068212621 -0.027603973 0.031260119 -0.20829401 -395.24711 0 802200 -395.24711 -395.24711 0.0049090741 5.739636e-05 -5.9032126e-05 0.014728858 -395.24711 0 802300 -395.24711 -395.24711 1.8610124e-06 5.4295721e-05 2.0158769e-05 -6.8871454e-05 -395.24711 0 802400 -395.24711 -395.24711 -8.3562517e-08 1.8678791e-06 -1.1460316e-06 -9.7253511e-07 -395.24711 0 802500 -395.24711 -395.24711 3.6240584e-08 -7.2500259e-08 1.1917192e-07 6.2050088e-08 -395.24711 0 802597 -395.24711 -395.24711 -3.0337255e-09 -3.0731516e-09 -3.5247815e-09 -2.5032435e-09 -395.24711 0 Loop time of 1.74708 on 1 procs for 928 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.246014541 -395.247108332 -395.247108332 Force two-norm initial, final = 0.395992 6.71939e-12 Force max component initial, final = 0.316062 4.23157e-12 Final line search alpha, max atom move = 1 4.23157e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4757 | 1.4757 | 1.4757 | 0.0 | 84.47 Neigh | 0.076528 | 0.076528 | 0.076528 | 0.0 | 4.38 Comm | 0.023417 | 0.023417 | 0.023417 | 0.0 | 1.34 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.1704 | | | 9.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 802597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802597 -395.28191 -395.28191 -136.10301 -246.85632 50.931181 -212.38388 -395.28191 0 802600 -395.28199 -395.28199 11.136405 30.912604 -28.152515 30.649126 -395.28199 0 802700 -395.28256 -395.28256 -17.785211 -29.384115 -16.932933 -7.0385861 -395.28256 0 802800 -395.28257 -395.28257 -0.14478367 -0.13200153 -0.15899172 -0.14335775 -395.28257 0 802900 -395.28257 -395.28257 -0.033553779 -0.074659571 0.056504567 -0.082506333 -395.28257 0 802923 -395.28257 -395.28257 0.059331985 0.050925185 0.032841503 0.094229267 -395.28257 0 Loop time of 0.401252 on 1 procs for 326 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.281913884 -395.282567848 -395.282567848 Force two-norm initial, final = 0.40073 0.000170131 Force max component initial, final = 0.296417 0.000113145 Final line search alpha, max atom move = 1 0.000113145 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30144 | 0.30144 | 0.30144 | 0.0 | 75.13 Neigh | 0.064832 | 0.064832 | 0.064832 | 0.0 | 16.16 Comm | 0.0095782 | 0.0095782 | 0.0095782 | 0.0 | 2.39 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00033951 | 0.00033951 | 0.00033951 | 0.0 | 0.08 Other | | 0.02499 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 802923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802923 -395.30438 -395.30438 -116.22274 -268.58088 47.500879 -127.58823 -395.30438 0 803000 -395.30459 -395.30459 2.0948214 2.3714681 4.5574182 -0.64442189 -395.30459 0 803100 -395.3046 -395.3046 -0.77790083 -1.1007374 -0.71015401 -0.52281103 -395.3046 0 803200 -395.3046 -395.3046 -0.087560337 -0.021750528 -0.042778703 -0.19815178 -395.3046 0 803300 -395.3046 -395.3046 0.0051442356 0.011727091 -0.0020846756 0.0057902917 -395.3046 0 803400 -395.3046 -395.3046 0.00032499836 0.00045086545 0.00016297019 0.00036115944 -395.3046 0 803500 -395.3046 -395.3046 0.00046176519 0.0022689 -0.00093315434 4.9549904e-05 -395.3046 0 803600 -395.3046 -395.3046 0.00043386197 -0.00079728819 0.0015546995 0.00054417464 -395.3046 0 803700 -395.3046 -395.3046 1.340446e-05 5.3721013e-05 8.0981412e-05 -9.4489045e-05 -395.3046 0 803800 -395.3046 -395.3046 9.3202075e-06 8.1465176e-06 9.4460136e-06 1.0368091e-05 -395.3046 0 803900 -395.3046 -395.3046 1.4397073e-07 2.7014787e-07 8.5498883e-07 -6.9322452e-07 -395.3046 0 804000 -395.3046 -395.3046 1.9511006e-08 1.9497193e-09 2.7691647e-08 2.889165e-08 -395.3046 0 804002 -395.3046 -395.3046 -1.5005626e-10 2.7115957e-09 -1.397528e-10 -3.0220117e-09 -395.3046 0 Loop time of 1.54414 on 1 procs for 1079 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.304375033 -395.304596899 -395.304596899 Force two-norm initial, final = 0.362814 1.0071e-11 Force max component initial, final = 0.322439 3.62765e-12 Final line search alpha, max atom move = 1 3.62765e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.391 | 1.391 | 1.391 | 0.0 | 90.08 Neigh | 0.013069 | 0.013069 | 0.013069 | 0.0 | 0.85 Comm | 0.027319 | 0.027319 | 0.027319 | 0.0 | 1.77 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.07 Other | | 0.1114 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 804002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804002 -395.30918 -395.30918 -26.156352 -154.36122 64.486413 11.405746 -395.30918 0 804100 -395.30927 -395.30927 -0.58081058 -0.45071858 -0.48456334 -0.80714982 -395.30927 0 804200 -395.30927 -395.30927 -1.5979955 -1.1772936 -2.5091831 -1.1075099 -395.30927 0 804300 -395.30927 -395.30927 -1.0973365 -0.90882794 -1.4474114 -0.93577015 -395.30927 0 804400 -395.30927 -395.30927 0.1376065 0.17887853 0.24267504 -0.0087340693 -395.30927 0 804500 -395.30927 -395.30927 -0.14801463 -0.14110397 -0.12506828 -0.17787165 -395.30927 0 804600 -395.30927 -395.30927 -0.12193596 -0.1234789 -0.12966456 -0.11266443 -395.30927 0 804700 -395.30927 -395.30927 -0.10080288 -0.1029349 -0.12100371 -0.078470011 -395.30927 0 804775 -395.30927 -395.30927 0.031226288 0.031595603 0.029117525 0.032965736 -395.30927 0 Loop time of 1.49535 on 1 procs for 773 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.309178887 -395.309270976 -395.309270976 Force two-norm initial, final = 0.202944 6.82341e-05 Force max component initial, final = 0.185285 3.9567e-05 Final line search alpha, max atom move = 1 3.9567e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3336 | 1.3336 | 1.3336 | 0.0 | 89.19 Neigh | 0.006963 | 0.006963 | 0.006963 | 0.0 | 0.47 Comm | 0.035612 | 0.035612 | 0.035612 | 0.0 | 2.38 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.05 Other | | 0.1182 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 804775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804775 -395.29479 -395.29479 68.23251 -15.539191 81.271114 138.96561 -395.29479 0 804800 -395.29513 -395.29513 -2.933088 -5.7993188 -9.7723432 6.772398 -395.29513 0 804900 -395.29516 -395.29516 0.2740435 0.26886544 0.29603595 0.25722911 -395.29516 0 805000 -395.29516 -395.29516 0.10442094 0.042836683 0.14383144 0.1265947 -395.29516 0 805100 -395.29516 -395.29516 0.11027167 0.25310032 0.13236203 -0.054647337 -395.29516 0 805200 -395.29516 -395.29516 0.007252611 0.0058309946 0.0077781651 0.0081486734 -395.29516 0 805300 -395.29516 -395.29516 0.00010980137 -0.00012662265 -0.00027926096 0.00073528771 -395.29516 0 805400 -395.29516 -395.29516 1.6852471e-05 3.4028974e-05 -7.6680128e-05 9.3208567e-05 -395.29516 0 805500 -395.29516 -395.29516 -0.0001101556 -0.0001323183 -9.6600463e-05 -0.00010154805 -395.29516 0 805600 -395.29516 -395.29516 -8.3944006e-07 -4.5307469e-07 -1.467801e-07 -1.9184654e-06 -395.29516 0 805700 -395.29516 -395.29516 -6.0804416e-10 -7.3450039e-09 -2.0596744e-09 7.5805459e-09 -395.29516 0 805800 -395.29516 -395.29516 -7.7023761e-09 -1.1226185e-08 -1.4875493e-08 2.9945496e-09 -395.29516 0 805824 -395.29516 -395.29516 -3.1393948e-09 -4.1694203e-09 -2.7211993e-09 -2.5275647e-09 -395.29516 0 Loop time of 1.56242 on 1 procs for 1049 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.294788917 -395.295156989 -395.295156989 Force two-norm initial, final = 0.203366 6.80072e-12 Force max component initial, final = 0.1668 5.00547e-12 Final line search alpha, max atom move = 1 5.00547e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3681 | 1.3681 | 1.3681 | 0.0 | 87.56 Neigh | 0.031124 | 0.031124 | 0.031124 | 0.0 | 1.99 Comm | 0.027129 | 0.027129 | 0.027129 | 0.0 | 1.74 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.017636 | 0.017636 | 0.017636 | 0.0 | 1.13 Other | | 0.1182 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 805824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805824 -395.26259 -395.26259 101.63965 29.379218 69.122845 206.4169 -395.26259 0 805900 -395.26319 -395.26319 -0.54744478 -10.570493 8.5571364 0.37102189 -395.26319 0 806000 -395.26321 -395.26321 0.0083239187 -0.013472915 0.078190422 -0.03974575 -395.26321 0 806100 -395.26321 -395.26321 0.097231715 0.053932403 0.036137278 0.20162546 -395.26321 0 806200 -395.26321 -395.26321 -0.061009829 0.045725085 -0.24304433 0.014289762 -395.26321 0 806300 -395.26321 -395.26321 -0.1400395 -0.082558189 -0.09928165 -0.23827867 -395.26321 0 806400 -395.26321 -395.26321 -0.0028981395 0.010432233 0.00028561703 -0.019412269 -395.26321 0 806500 -395.26321 -395.26321 -0.04786604 -0.06148283 -0.043957668 -0.038157622 -395.26321 0 806600 -395.26321 -395.26321 -6.7621633e-05 -5.8967371e-05 -6.1238756e-05 -8.2658771e-05 -395.26321 0 806700 -395.26321 -395.26321 -1.0129861e-08 2.2189336e-07 -3.5112796e-07 9.8845025e-08 -395.26321 0 806800 -395.26321 -395.26321 1.3467428e-08 1.7070921e-08 1.2961744e-08 1.0369619e-08 -395.26321 0 806900 -395.26321 -395.26321 -3.6051338e-09 -1.3719494e-09 -4.2719611e-09 -5.1714909e-09 -395.26321 0 806957 -395.26321 -395.26321 3.7802469e-10 2.6363207e-09 1.2263901e-09 -2.7286367e-09 -395.26321 0 Loop time of 1.79199 on 1 procs for 1133 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.262586985 -395.263206704 -395.263206704 Force two-norm initial, final = 0.274723 5.14203e-12 Force max component initial, final = 0.247782 3.27534e-12 Final line search alpha, max atom move = 1 3.27534e-12 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4664 | 1.4664 | 1.4664 | 0.0 | 81.83 Neigh | 0.051368 | 0.051368 | 0.051368 | 0.0 | 2.87 Comm | 0.066648 | 0.066648 | 0.066648 | 0.0 | 3.72 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0011077 | 0.0011077 | 0.0011077 | 0.0 | 0.06 Other | | 0.2062 | | | 11.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 806957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806957 -395.21672 -395.21672 138.45977 73.177083 47.712692 294.48954 -395.21672 0 807000 -395.21786 -395.21786 -1.6236617 -2.1561099 3.4408021 -6.1556773 -395.21786 0 807100 -395.2179 -395.2179 -1.184098 -1.5440988 -1.9294293 -0.078765879 -395.2179 0 807200 -395.2179 -395.2179 -0.29899091 -0.1357946 -0.8210056 0.059827459 -395.2179 0 807300 -395.2179 -395.2179 -0.10041652 -0.07639357 -0.19082316 -0.034032825 -395.2179 0 807400 -395.2179 -395.2179 -0.12932942 -0.17324521 -0.24311215 0.028369108 -395.2179 0 807500 -395.2179 -395.2179 -0.032849542 -0.022992635 -0.089291227 0.013735234 -395.2179 0 807600 -395.2179 -395.2179 -0.061279673 -0.015573319 -0.0027243415 -0.16554136 -395.2179 0 807700 -395.2179 -395.2179 0.0034743244 0.0038125804 0.0016775362 0.0049328566 -395.2179 0 807800 -395.2179 -395.2179 0.0040990656 -0.0036174526 0.0082578564 0.0076567931 -395.2179 0 807900 -395.2179 -395.2179 0.00031397277 -0.00032041139 0.00089498892 0.00036734079 -395.2179 0 808000 -395.2179 -395.2179 2.0368355e-05 -3.1058422e-06 5.3671993e-05 1.0538914e-05 -395.2179 0 808100 -395.2179 -395.2179 1.3406749e-07 1.569357e-07 2.4522918e-08 2.2074386e-07 -395.2179 0 808200 -395.2179 -395.2179 -5.8331047e-09 -6.971319e-09 -5.7773484e-09 -4.7506466e-09 -395.2179 0 808233 -395.2179 -395.2179 -3.3932938e-09 -1.5270612e-09 -4.7075156e-09 -3.9453047e-09 -395.2179 0 Loop time of 1.83821 on 1 procs for 1276 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.216719202 -395.217896075 -395.217896075 Force two-norm initial, final = 0.38217 8.35877e-12 Force max component initial, final = 0.353548 5.65294e-12 Final line search alpha, max atom move = 1 5.65294e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6522 | 1.6522 | 1.6522 | 0.0 | 89.88 Neigh | 0.02362 | 0.02362 | 0.02362 | 0.0 | 1.28 Comm | 0.044944 | 0.044944 | 0.044944 | 0.0 | 2.45 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.07 Other | | 0.116 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 54 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 : 808233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808233 -395.16639 -395.16639 173.95418 126.86579 21.874937 373.12181 -395.16639 0 808300 -395.16816 -395.16816 6.1653936 -36.827487 23.953766 31.369902 -395.16816 0 808400 -395.1682 -395.1682 0.61289437 0.36247454 0.61642767 0.8597809 -395.1682 0 808500 -395.1682 -395.1682 -1.9468579 -1.756651 -3.0397546 -1.0441681 -395.1682 0 808600 -395.1682 -395.1682 0.13722964 0.11855663 0.14405939 0.14907289 -395.1682 0 808700 -395.1682 -395.1682 -0.036666111 -0.012492057 -0.11934304 0.021836762 -395.1682 0 808800 -395.1682 -395.1682 -0.0017182296 -0.0016682182 0.00069109033 -0.004177561 -395.1682 0 808900 -395.1682 -395.1682 -0.0034045361 0.0042554724 -0.011768356 -0.0027007242 -395.1682 0 809000 -395.1682 -395.1682 -6.3304035e-05 -8.3614888e-05 -8.9928723e-05 -1.6368493e-05 -395.1682 0 809100 -395.1682 -395.1682 1.6212985e-06 8.9661192e-07 2.0814708e-06 1.8858128e-06 -395.1682 0 809200 -395.1682 -395.1682 -1.48945e-09 -7.1541436e-09 1.8151245e-09 8.7066903e-10 -395.1682 0 809253 -395.1682 -395.1682 2.5305795e-09 3.5715963e-09 2.3762634e-09 1.6438788e-09 -395.1682 0 Loop time of 1.37243 on 1 procs for 1020 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.16638929 -395.168204157 -395.168204157 Force two-norm initial, final = 0.488983 6.34072e-12 Force max component initial, final = 0.448031 4.28933e-12 Final line search alpha, max atom move = 1 4.28933e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1874 | 1.1874 | 1.1874 | 0.0 | 86.51 Neigh | 0.041342 | 0.041342 | 0.041342 | 0.0 | 3.01 Comm | 0.041034 | 0.041034 | 0.041034 | 0.0 | 2.99 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.02 Modify | 0.0010269 | 0.0010269 | 0.0010269 | 0.0 | 0.07 Other | | 0.1014 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3796 ave 3796 max 3796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15743 ave 15743 max 15743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15743 Ave neighs/atom = 135.716 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 : 809253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809253 -395.11831 -395.11831 118.03769 82.214931 -12.992859 284.891 -395.11831 0 809300 -395.11923 -395.11923 -11.899396 -12.68311 -8.6430948 -14.371984 -395.11923 0 809400 -395.11928 -395.11928 -1.2090593 -3.2024853 -0.28851896 -0.13617351 -395.11928 0 809500 -395.11928 -395.11928 0.3933863 0.34346087 0.13325164 0.7034464 -395.11928 0 809600 -395.11928 -395.11928 0.1757396 -0.034872368 0.27784189 0.28424927 -395.11928 0 809700 -395.11928 -395.11928 0.026348112 -0.020368213 0.001216727 0.098195821 -395.11928 0 809776 -395.11928 -395.11928 -0.011163362 0.033349572 -0.010201981 -0.056637678 -395.11928 0 Loop time of 0.79408 on 1 procs for 523 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.118312915 -395.11928285 -395.11928285 Force two-norm initial, final = 0.366796 0.00010134 Force max component initial, final = 0.342169 6.80186e-05 Final line search alpha, max atom move = 1 6.80186e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66636 | 0.66636 | 0.66636 | 0.0 | 83.92 Neigh | 0.034806 | 0.034806 | 0.034806 | 0.0 | 4.38 Comm | 0.031764 | 0.031764 | 0.031764 | 0.0 | 4.00 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.07 Other | | 0.06044 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 58 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809776 -395.07216 -395.07216 57.658629 19.92563 -45.087733 198.13799 -395.07216 0 809800 -395.07251 -395.07251 -20.794108 -15.717946 -24.386732 -22.277646 -395.07251 0 809900 -395.07256 -395.07256 -3.5131387 -0.64497593 -0.83715792 -9.0572823 -395.07256 0 810000 -395.07256 -395.07256 0.70982437 0.22648012 1.6926444 0.21034858 -395.07256 0 810100 -395.07256 -395.07256 -0.026951383 0.21899926 -0.096077234 -0.20377617 -395.07256 0 810200 -395.07256 -395.07256 0.038918934 0.05659487 -0.018827961 0.078989892 -395.07256 0 810300 -395.07256 -395.07256 0.028405993 0.058430015 0.016083966 0.010703996 -395.07256 0 810400 -395.07256 -395.07256 0.015212412 0.0050343206 0.035711091 0.0048918237 -395.07256 0 810460 -395.07256 -395.07256 0.0095963959 0.017158867 -0.0026038515 0.014234173 -395.07256 0 Loop time of 1.39916 on 1 procs for 684 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072156276 -395.072560581 -395.072560581 Force two-norm initial, final = 0.250722 3.23341e-05 Force max component initial, final = 0.238012 2.06132e-05 Final line search alpha, max atom move = 1 2.06132e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2115 | 1.2115 | 1.2115 | 0.0 | 86.58 Neigh | 0.022251 | 0.022251 | 0.022251 | 0.0 | 1.59 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 1.38 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.05 Other | | 0.1453 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 44 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 : 810460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810460 -395.03135 -395.03135 27.656463 -14.091034 -58.348379 155.4088 -395.03135 0 810500 -395.03154 -395.03154 -8.1939385 -14.979028 -0.3281311 -9.2746561 -395.03154 0 810600 -395.03155 -395.03155 -0.92675043 -1.0877161 -0.92831105 -0.76422413 -395.03155 0 810700 -395.03155 -395.03155 -0.5024247 -0.43679317 -0.93166396 -0.13881698 -395.03155 0 810800 -395.03155 -395.03155 -0.21550023 -0.060393401 -0.74175834 0.15565105 -395.03155 0 810900 -395.03155 -395.03155 -0.050186358 0.014025574 -0.10995831 -0.054626338 -395.03155 0 811000 -395.03155 -395.03155 0.062946383 0.010240667 0.02064416 0.15795432 -395.03155 0 811100 -395.03155 -395.03155 0.012057634 0.10640971 -0.011979525 -0.058257286 -395.03155 0 811200 -395.03155 -395.03155 -0.0067498435 -0.015945509 -0.0070537577 0.0027497358 -395.03155 0 811300 -395.03155 -395.03155 -2.9089912e-05 -1.3680131e-05 1.8089145e-05 -9.167875e-05 -395.03155 0 811331 -395.03155 -395.03155 2.8366673e-05 7.1542491e-05 -2.4352943e-05 3.7910472e-05 -395.03155 0 Loop time of 1.31393 on 1 procs for 871 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.031348466 -395.031550418 -395.031550418 Force two-norm initial, final = 0.202668 1.26177e-07 Force max component initial, final = 0.186699 8.59519e-08 Final line search alpha, max atom move = 1 8.59519e-08 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 86.61 Neigh | 0.06709 | 0.06709 | 0.06709 | 0.0 | 5.11 Comm | 0.039621 | 0.039621 | 0.039621 | 0.0 | 3.02 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.07 Other | | 0.06811 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 811331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811331 -395.00024 -395.00024 27.604212 -16.264945 -40.113535 139.19112 -395.00024 0 811400 -395.00037 -395.00037 -11.671052 -5.6516619 -15.71633 -13.645165 -395.00037 0 811500 -395.00037 -395.00037 -0.62093421 -0.20966155 -0.46793183 -1.1852093 -395.00037 0 811600 -395.00037 -395.00037 0.0086388972 -0.01307342 -0.014927359 0.05391747 -395.00037 0 811700 -395.00037 -395.00037 -0.00017516218 0.0061908299 0.00056196104 -0.0072782774 -395.00037 0 811800 -395.00037 -395.00037 2.8370876e-06 4.9738018e-05 -4.2218352e-05 9.9159708e-07 -395.00037 0 811900 -395.00037 -395.00037 -1.4010851e-07 -1.0520035e-07 -2.1680839e-07 -9.8316797e-08 -395.00037 0 811909 -395.00037 -395.00037 -2.3371225e-07 -3.4597252e-07 -3.1887467e-07 -3.6289567e-08 -395.00037 0 Loop time of 0.881857 on 1 procs for 578 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.000244546 -395.000374644 -395.000374644 Force two-norm initial, final = 0.176373 5.71459e-10 Force max component initial, final = 0.167224 4.15681e-10 Final line search alpha, max atom move = 1 4.15681e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80058 | 0.80058 | 0.80058 | 0.0 | 90.78 Neigh | 0.01805 | 0.01805 | 0.01805 | 0.0 | 2.05 Comm | 0.015533 | 0.015533 | 0.015533 | 0.0 | 1.76 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.07 Other | | 0.04699 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 40 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 : 811909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811909 -394.98225 -394.98225 55.379369 10.071882 14.170084 141.89614 -394.98225 0 812000 -394.98237 -394.98237 -0.133634 0.42011495 -0.44191619 -0.37910075 -394.98237 0 812100 -394.98237 -394.98237 -0.50265706 -0.70750277 -0.3888177 -0.41165072 -394.98237 0 812200 -394.98237 -394.98237 -0.23298825 -0.36214549 -0.18971429 -0.14710495 -394.98237 0 812300 -394.98237 -394.98237 -0.54403471 -1.1381003 -0.4662352 -0.027768621 -394.98237 0 812400 -394.98237 -394.98237 -0.22707448 -0.11939777 -0.29297069 -0.26885499 -394.98237 0 812500 -394.98237 -394.98237 0.026996933 0.0098285844 0.045963931 0.025198284 -394.98237 0 812600 -394.98237 -394.98237 0.00058110377 0.0008601429 -0.00070024673 0.0015834151 -394.98237 0 812679 -394.98237 -394.98237 1.0394715e-05 2.0326195e-05 1.9473438e-06 8.9106072e-06 -394.98237 0 Loop time of 1.18555 on 1 procs for 770 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982252592 -394.982371476 -394.982371476 Force two-norm initial, final = 0.172658 9.07902e-08 Force max component initial, final = 0.170483 2.44237e-08 Final line search alpha, max atom move = 1 2.44237e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97851 | 0.97851 | 0.97851 | 0.0 | 82.54 Neigh | 0.030021 | 0.030021 | 0.030021 | 0.0 | 2.53 Comm | 0.061209 | 0.061209 | 0.061209 | 0.0 | 5.16 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.06 Other | | 0.1149 | | | 9.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 46 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 : 812679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812679 -394.97875 -394.97875 77.738013 31.612051 68.346479 133.25551 -394.97875 0 812700 -394.97882 -394.97882 21.242083 18.753074 12.066134 32.907042 -394.97882 0 812800 -394.97885 -394.97885 0.75521254 -1.1636562 2.3566113 1.0726825 -394.97885 0 812900 -394.97885 -394.97885 -0.096377933 -0.14647347 0.25291035 -0.39557068 -394.97885 0 813000 -394.97885 -394.97885 0.010511192 0.0084529049 -0.006716264 0.029796936 -394.97885 0 813066 -394.97885 -394.97885 0.00013933674 0.00011747704 -0.00045576368 0.00075629686 -394.97885 0 Loop time of 0.581544 on 1 procs for 387 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.978751535 -394.978847648 -394.978847648 Force two-norm initial, final = 0.184538 5.12005e-06 Force max component initial, final = 0.160115 1.22566e-06 Final line search alpha, max atom move = 1 1.22566e-06 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46727 | 0.46727 | 0.46727 | 0.0 | 80.35 Neigh | 0.046267 | 0.046267 | 0.046267 | 0.0 | 7.96 Comm | 0.010814 | 0.010814 | 0.010814 | 0.0 | 1.86 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.06 Other | | 0.05674 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 813066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813066 -394.98846 -394.98846 62.314646 15.308572 87.310485 84.324881 -394.98846 0 813100 -394.9885 -394.9885 8.4886994 9.2877089 5.8569285 10.321461 -394.9885 0 813200 -394.98851 -394.98851 -0.68232493 -0.23219658 -0.57079445 -1.2439838 -394.98851 0 813300 -394.98851 -394.98851 -0.38421084 -0.40655831 -0.5125636 -0.23351061 -394.98851 0 813400 -394.98851 -394.98851 -0.063742202 -0.1290299 0.12519742 -0.18739413 -394.98851 0 813500 -394.98851 -394.98851 0.002239935 0.0048788327 0.00032336914 0.001517603 -394.98851 0 813600 -394.98851 -394.98851 2.9507519e-06 1.1749991e-05 4.367713e-06 -7.2654485e-06 -394.98851 0 813700 -394.98851 -394.98851 1.3476149e-07 1.3162683e-07 1.1153858e-07 1.6111906e-07 -394.98851 0 813800 -394.98851 -394.98851 1.1742311e-08 1.2654064e-08 1.1311071e-08 1.1261798e-08 -394.98851 0 813900 -394.98851 -394.98851 6.9113592e-09 9.8999138e-10 1.809982e-08 1.6442664e-09 -394.98851 0 813930 -394.98851 -394.98851 2.487487e-09 2.5610088e-09 2.1116754e-09 2.7897767e-09 -394.98851 0 Loop time of 1.28116 on 1 procs for 864 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988457674 -394.988509899 -394.988509899 Force two-norm initial, final = 0.148059 9.09958e-12 Force max component initial, final = 0.104922 3.35256e-12 Final line search alpha, max atom move = 1 3.35256e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1621 | 1.1621 | 1.1621 | 0.0 | 90.71 Neigh | 0.010675 | 0.010675 | 0.010675 | 0.0 | 0.83 Comm | 0.023149 | 0.023149 | 0.023149 | 0.0 | 1.81 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00083113 | 0.00083113 | 0.00083113 | 0.0 | 0.06 Other | | 0.08425 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 813930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813930 -395.00817 -395.00817 14.222378 -33.00952 73.522459 2.1541954 -395.00817 0 814000 -395.00829 -395.00829 -0.36820194 -2.1074913 -0.089404702 1.0922902 -395.00829 0 814100 -395.00829 -395.00829 -0.79581518 -0.286747 -0.8168059 -1.2838926 -395.00829 0 814200 -395.00829 -395.00829 -0.42757183 0.083178299 -0.78108005 -0.58481374 -395.00829 0 814300 -395.00829 -395.00829 0.92266337 -0.087048457 1.5754803 1.2795583 -395.00829 0 814400 -395.00829 -395.00829 0.21237504 0.045416589 0.39607725 0.19563128 -395.00829 0 814500 -395.00829 -395.00829 0.070487698 0.066059002 0.03086584 0.11453825 -395.00829 0 814600 -395.00829 -395.00829 0.13217857 0.29275578 -0.015445309 0.11922525 -395.00829 0 814700 -395.00829 -395.00829 -0.012857687 -0.02144819 -0.020444997 0.0033201268 -395.00829 0 814800 -395.00829 -395.00829 -0.023235955 -0.013693536 -0.038044163 -0.017970164 -395.00829 0 814900 -395.00829 -395.00829 -0.026764126 -0.0082673483 -0.0042942118 -0.067730817 -395.00829 0 815000 -395.00829 -395.00829 -0.00050897226 -0.0011980538 -0.00019196461 -0.00013689835 -395.00829 0 815100 -395.00829 -395.00829 0.0011158415 0.0014944709 0.00054179824 0.0013112553 -395.00829 0 815200 -395.00829 -395.00829 0.00013564419 -0.0002591214 0.00030203304 0.00036402094 -395.00829 0 815300 -395.00829 -395.00829 8.4190091e-05 6.3574628e-05 9.2476641e-05 9.6519003e-05 -395.00829 0 815400 -395.00829 -395.00829 4.3509472e-08 9.1811867e-08 6.098075e-08 -2.2264202e-08 -395.00829 0 815449 -395.00829 -395.00829 1.8469965e-09 -1.9396841e-08 6.5667219e-09 1.8371109e-08 -395.00829 0 Loop time of 2.95071 on 1 procs for 1519 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.008170604 -395.008287726 -395.008287726 Force two-norm initial, final = 0.102713 4.63934e-11 Force max component initial, final = 0.0883596 2.33132e-11 Final line search alpha, max atom move = 1 2.33132e-11 Iterations, force evaluations = 1519 3038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6224 | 2.6224 | 2.6224 | 0.0 | 88.87 Neigh | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 0.08 Comm | 0.054763 | 0.054763 | 0.054763 | 0.0 | 1.86 Output | 0.0003047 | 0.0003047 | 0.0003047 | 0.0 | 0.01 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.05 Other | | 0.2693 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 815449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815449 -395.03437 -395.03437 -53.078373 -93.728997 38.360738 -103.86686 -395.03437 0 815500 -395.03484 -395.03484 0.099350727 9.3836784 -9.7932606 0.70763434 -395.03484 0 815600 -395.03486 -395.03486 -0.42474089 -1.1391685 -0.35832843 0.22327427 -395.03486 0 815700 -395.03487 -395.03487 -0.22464978 -0.44882525 -0.037935528 -0.18718857 -395.03487 0 815800 -395.03487 -395.03487 -0.41641937 -0.40391854 -0.41557616 -0.42976342 -395.03487 0 815900 -395.03487 -395.03487 0.28390449 0.087431293 0.021315618 0.74296656 -395.03487 0 816000 -395.03487 -395.03487 0.086814906 -0.05014182 -0.012971824 0.32355836 -395.03487 0 816100 -395.03487 -395.03487 0.045782537 0.12305873 0.058995277 -0.044706399 -395.03487 0 816200 -395.03487 -395.03487 0.036263427 0.028534394 0.045975087 0.034280801 -395.03487 0 816300 -395.03487 -395.03487 0.088017339 0.09365075 0.04959949 0.12080178 -395.03487 0 816358 -395.03487 -395.03487 0.014757281 0.016441645 0.0084939006 0.019336299 -395.03487 0 Loop time of 1.20782 on 1 procs for 909 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034368516 -395.034865625 -395.034865625 Force two-norm initial, final = 0.184664 4.22003e-05 Force max component initial, final = 0.124827 2.32386e-05 Final line search alpha, max atom move = 1 2.32386e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 84.55 Neigh | 0.043157 | 0.043157 | 0.043157 | 0.0 | 3.57 Comm | 0.028168 | 0.028168 | 0.028168 | 0.0 | 2.33 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.09 Other | | 0.114 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 62 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 : 816358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816358 -395.06528 -395.06528 -130.61893 -150.06934 -2.2150465 -239.5724 -395.06528 0 816400 -395.06671 -395.06671 -101.06806 -46.602663 -130.89131 -125.7102 -395.06671 0 816500 -395.06682 -395.06682 -3.5725803 -5.1062661 -4.2319801 -1.3794948 -395.06682 0 816600 -395.06682 -395.06682 -0.0037006959 -1.1800304 -0.16484282 1.3337711 -395.06682 0 816700 -395.06682 -395.06682 -0.33426709 -0.30682436 -0.31373176 -0.38224515 -395.06682 0 816800 -395.06682 -395.06682 -0.019569382 -0.042594343 -0.032658469 0.016544666 -395.06682 0 816900 -395.06682 -395.06682 -0.010057696 0.020342971 -0.0020488795 -0.048467179 -395.06682 0 817000 -395.06682 -395.06682 -0.0072331957 -0.014665088 -0.010304326 0.0032698273 -395.06682 0 817100 -395.06682 -395.06682 -7.060263e-05 -4.4488944e-06 -0.0001629094 -4.4449596e-05 -395.06682 0 817200 -395.06682 -395.06682 -1.7089719e-06 -5.3614082e-06 -2.6746332e-06 2.9091258e-06 -395.06682 0 817300 -395.06682 -395.06682 1.9984061e-07 2.5291649e-07 9.1203914e-08 2.5540144e-07 -395.06682 0 817400 -395.06682 -395.06682 1.2758665e-08 9.2441895e-09 1.5241908e-08 1.3789896e-08 -395.06682 0 817500 -395.06682 -395.06682 2.9174959e-09 3.8924359e-09 2.226123e-09 2.6339288e-09 -395.06682 0 817549 -395.06682 -395.06682 -3.4574795e-10 1.4506433e-09 9.7094942e-10 -3.4588366e-09 -395.06682 0 Loop time of 1.40762 on 1 procs for 1191 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.065282721 -395.066824653 -395.066824653 Force two-norm initial, final = 0.353745 4.74506e-12 Force max component initial, final = 0.28788 4.1564e-12 Final line search alpha, max atom move = 1 4.1564e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.238 | 1.238 | 1.238 | 0.0 | 87.95 Neigh | 0.041474 | 0.041474 | 0.041474 | 0.0 | 2.95 Comm | 0.031816 | 0.031816 | 0.031816 | 0.0 | 2.26 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.02 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.08 Other | | 0.09497 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 817549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817549 -395.10002 -395.10002 -139.28206 -115.11594 -40.924593 -261.80565 -395.10002 0 817600 -395.10139 -395.10139 9.0059125 -30.479044 40.163671 17.333111 -395.10139 0 817700 -395.10144 -395.10144 1.0139391 0.5504004 1.1820851 1.3093318 -395.10144 0 817800 -395.10144 -395.10144 0.038159346 -0.016461582 0.080533466 0.050406155 -395.10144 0 817900 -395.10144 -395.10144 0.05650214 0.095417477 0.03928982 0.034799123 -395.10144 0 818000 -395.10144 -395.10144 0.0018334975 -0.0012434036 -0.0013358909 0.0080797872 -395.10144 0 818100 -395.10144 -395.10144 -0.0021732259 -0.0021473361 -0.0026041936 -0.0017681481 -395.10144 0 818200 -395.10144 -395.10144 4.8509058e-07 1.452555e-05 7.6436242e-05 -8.950652e-05 -395.10144 0 818300 -395.10144 -395.10144 3.1504261e-08 -4.704787e-07 8.8904272e-07 -3.2405123e-07 -395.10144 0 818368 -395.10144 -395.10144 6.7808863e-10 4.4624729e-10 9.3871818e-10 6.493004e-10 -395.10144 0 Loop time of 1.06582 on 1 procs for 819 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100023366 -395.101438838 -395.101438838 Force two-norm initial, final = 0.360949 2.32453e-12 Force max component initial, final = 0.314507 1.1273e-12 Final line search alpha, max atom move = 1 1.1273e-12 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92507 | 0.92507 | 0.92507 | 0.0 | 86.79 Neigh | 0.021185 | 0.021185 | 0.021185 | 0.0 | 1.99 Comm | 0.02143 | 0.02143 | 0.02143 | 0.0 | 2.01 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.07 Other | | 0.09717 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 818368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818368 -395.12946 -395.12946 -96.492869 -34.385858 -71.644465 -183.44829 -395.12946 0 818400 -395.13004 -395.13004 -11.342234 -23.084457 -7.0367336 -3.9055123 -395.13004 0 818500 -395.13008 -395.13008 0.4868939 -1.7954541 0.63439607 2.6217397 -395.13008 0 818600 -395.13008 -395.13008 -0.17171921 -1.5418953 0.13206837 0.8946693 -395.13008 0 818700 -395.13008 -395.13008 -0.45515394 -0.31709211 -0.58342418 -0.46494553 -395.13008 0 818800 -395.13008 -395.13008 -0.05624273 -0.066609476 -0.054432592 -0.047686123 -395.13008 0 818900 -395.13008 -395.13008 -0.0097372623 0.0097165177 -0.012520885 -0.02640742 -395.13008 0 819000 -395.13008 -395.13008 0.00016690849 0.001777565 -0.0016482826 0.00037144304 -395.13008 0 819100 -395.13008 -395.13008 3.905818e-07 4.4184962e-05 2.3065659e-05 -6.6078876e-05 -395.13008 0 819200 -395.13008 -395.13008 1.1361802e-07 6.0629123e-08 2.0040344e-07 7.9821509e-08 -395.13008 0 819234 -395.13008 -395.13008 1.0147156e-08 5.8922116e-09 1.9118949e-08 5.430308e-09 -395.13008 0 Loop time of 1.05135 on 1 procs for 866 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129461066 -395.130084834 -395.130084834 Force two-norm initial, final = 0.249361 1.18868e-10 Force max component initial, final = 0.220318 2.87373e-11 Final line search alpha, max atom move = 1 2.87373e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91996 | 0.91996 | 0.91996 | 0.0 | 87.50 Neigh | 0.017413 | 0.017413 | 0.017413 | 0.0 | 1.66 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 3.65 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.08 Other | | 0.07457 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 819234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819234 -395.14707 -395.14707 -61.588204 33.710253 -87.660291 -130.81457 -395.14707 0 819300 -395.14738 -395.14738 -3.4446523 -3.1951664 -3.5975687 -3.5412219 -395.14738 0 819400 -395.14739 -395.14739 0.3057395 0.023625722 0.40537645 0.48821632 -395.14739 0 819500 -395.14739 -395.14739 0.35129668 0.21558476 0.52283556 0.31546971 -395.14739 0 819600 -395.14739 -395.14739 0.08252588 0.27575406 -0.037381621 0.0092051992 -395.14739 0 819700 -395.14739 -395.14739 0.14021622 0.10053653 0.14746231 0.17264981 -395.14739 0 819800 -395.14739 -395.14739 0.16838116 0.24337076 0.17628357 0.085489142 -395.14739 0 819900 -395.14739 -395.14739 0.021044221 0.017528076 0.027009528 0.018595059 -395.14739 0 819905 -395.14739 -395.14739 -0.053928068 -0.053685455 -0.062821811 -0.045276936 -395.14739 0 Loop time of 0.688823 on 1 procs for 671 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 = -395.147065622 -395.147387437 -395.147387437 Force two-norm initial, final = 0.198739 0.000127421 Force max component initial, final = 0.157079 7.54342e-05 Final line search alpha, max atom move = 1 7.54342e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59082 | 0.59082 | 0.59082 | 0.0 | 85.77 Neigh | 0.021199 | 0.021199 | 0.021199 | 0.0 | 3.08 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 2.77 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.10 Other | | 0.05696 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 819905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819905 -395.15195 -395.15195 16.443082 177.36306 -78.737423 -49.296395 -395.15195 0 820000 -395.15205 -395.15205 -0.80305715 -4.5723184 0.56772154 1.5954254 -395.15205 0 820100 -395.15205 -395.15205 0.012273219 -0.31046957 -0.18140739 0.52869661 -395.15205 0 820200 -395.15205 -395.15205 0.85479212 1.0642173 1.0495162 0.45064281 -395.15205 0 820300 -395.15205 -395.15205 -0.26755792 -0.33968396 -0.3128938 -0.15009602 -395.15205 0 820400 -395.15205 -395.15205 -0.022280203 -0.020029469 0.014966838 -0.061777977 -395.15205 0 820500 -395.15205 -395.15205 -0.082677209 -0.053890097 -0.14248893 -0.0516526 -395.15205 0 820600 -395.15205 -395.15205 -0.031770264 -0.031082614 -0.074372978 0.010144801 -395.15205 0 820700 -395.15205 -395.15205 -0.002314889 -0.002573294 0.013079903 -0.017451276 -395.15205 0 820800 -395.15205 -395.15205 0.078563659 0.075083428 0.084158908 0.07644864 -395.15205 0 820900 -395.15205 -395.15205 0.011776349 0.010457848 0.0071467646 0.017724436 -395.15205 0 821000 -395.15205 -395.15205 0.00028181141 0.00064897819 -0.0021363536 0.0023328096 -395.15205 0 821100 -395.15205 -395.15205 -0.00083170993 0.0011374647 0.00218554 -0.0058181345 -395.15205 0 821200 -395.15205 -395.15205 0.00015269574 -0.0006393203 0.00019878376 0.00089862376 -395.15205 0 821300 -395.15205 -395.15205 0.0016032541 0.001259386 0.0011917901 0.002358586 -395.15205 0 821400 -395.15205 -395.15205 4.6450363e-07 1.8717862e-05 -1.7653312e-05 3.2896064e-07 -395.15205 0 821500 -395.15205 -395.15205 1.3066638e-08 3.1641139e-08 1.217508e-08 -4.6163048e-09 -395.15205 0 821600 -395.15205 -395.15205 1.3407259e-08 1.2480556e-08 2.1654175e-08 6.0870457e-09 -395.15205 0 821700 -395.15205 -395.15205 -3.2439475e-09 -4.8064245e-09 -5.5480073e-09 6.2258927e-10 -395.15205 0 821795 -395.15205 -395.15205 2.0300846e-09 -7.9042104e-10 2.8474467e-09 4.0332281e-09 -395.15205 0 Loop time of 2.71652 on 1 procs for 1890 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151953806 -395.152046728 -395.152046728 Force two-norm initial, final = 0.24106 6.03436e-12 Force max component initial, final = 0.212947 4.84289e-12 Final line search alpha, max atom move = 1 4.84289e-12 Iterations, force evaluations = 1890 3780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4351 | 2.4351 | 2.4351 | 0.0 | 89.64 Neigh | 0.01388 | 0.01388 | 0.01388 | 0.0 | 0.51 Comm | 0.076836 | 0.076836 | 0.076836 | 0.0 | 2.83 Output | 0.0003624 | 0.0003624 | 0.0003624 | 0.0 | 0.01 Modify | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 0.07 Other | | 0.1884 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 821795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821795 -395.14453 -395.14453 90.760359 290.25889 -69.105921 51.128106 -395.14453 0 821800 -395.14462 -395.14462 100.68805 147.62972 70.465929 83.968517 -395.14462 0 821900 -395.14468 -395.14468 2.0573426 2.6206336 -0.73803098 4.2894253 -395.14468 0 822000 -395.14468 -395.14468 -0.17478522 -0.31169762 -0.089439594 -0.12321844 -395.14468 0 822100 -395.14468 -395.14468 -0.16237301 -0.35022202 -0.094205773 -0.042691247 -395.14468 0 822200 -395.14468 -395.14468 -0.23443634 0.012876695 -0.097861994 -0.61832372 -395.14468 0 822300 -395.14468 -395.14468 -0.061042965 0.022788529 -0.068307944 -0.13760948 -395.14468 0 822400 -395.14468 -395.14468 -0.020327588 0.017004871 -0.049490562 -0.028497074 -395.14468 0 822500 -395.14468 -395.14468 0.18683142 0.1546383 0.33942294 0.06643301 -395.14468 0 822600 -395.14468 -395.14468 0.029966835 -0.0058401869 9.5909435e-05 0.095644784 -395.14468 0 822700 -395.14468 -395.14468 0.005743561 0.014531763 -0.0080400494 0.010738969 -395.14468 0 822800 -395.14468 -395.14468 0.0064088519 0.0035646179 0.0085345421 0.0071273956 -395.14468 0 822881 -395.14468 -395.14468 -3.5028931e-05 -0.0022889495 -0.0023007828 0.0044846455 -395.14468 0 Loop time of 1.16106 on 1 procs for 1086 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.144525409 -395.144681305 -395.144681305 Force two-norm initial, final = 0.364339 6.70073e-06 Force max component initial, final = 0.348493 5.38519e-06 Final line search alpha, max atom move = 1 5.38519e-06 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98982 | 0.98982 | 0.98982 | 0.0 | 85.25 Neigh | 0.005033 | 0.005033 | 0.005033 | 0.0 | 0.43 Comm | 0.027388 | 0.027388 | 0.027388 | 0.0 | 2.36 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.02 Modify | 0.0010061 | 0.0010061 | 0.0010061 | 0.0 | 0.09 Other | | 0.1376 | | | 11.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 822881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822881 -395.12746 -395.12746 109.69452 270.76038 -70.099371 128.42255 -395.12746 0 822900 -395.12787 -395.12787 14.329771 7.8453461 -5.5321254 40.676091 -395.12787 0 823000 -395.12793 -395.12793 2.2888716 2.9436338 -1.5460083 5.4689893 -395.12793 0 823100 -395.12793 -395.12793 0.38449118 0.4105746 0.91088518 -0.16798625 -395.12793 0 823200 -395.12793 -395.12793 0.022590932 -0.12666682 0.16905145 0.025388162 -395.12793 0 823300 -395.12793 -395.12793 0.0064482206 0.004850826 0.0088495172 0.0056443184 -395.12793 0 823400 -395.12793 -395.12793 0.00063653568 -0.00041131862 0.0012836929 0.0010372328 -395.12793 0 823500 -395.12793 -395.12793 0.003859299 0.0016040195 0.0042575748 0.0057163027 -395.12793 0 823600 -395.12793 -395.12793 6.3665985e-05 1.869331e-05 0.00027700515 -0.00010470051 -395.12793 0 823700 -395.12793 -395.12793 3.6799965e-06 2.5438294e-05 -4.57487e-06 -9.8234349e-06 -395.12793 0 823800 -395.12793 -395.12793 3.3355497e-08 1.1580181e-07 9.8438003e-08 -1.1417333e-07 -395.12793 0 823900 -395.12793 -395.12793 -2.97862e-09 1.5761298e-08 -1.3753643e-08 -1.0943515e-08 -395.12793 0 823950 -395.12793 -395.12793 3.0246158e-09 3.9141064e-09 9.061442e-10 4.2535968e-09 -395.12793 0 Loop time of 1.24464 on 1 procs for 1069 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127456171 -395.127933791 -395.127933791 Force two-norm initial, final = 0.373656 7.94009e-12 Force max component initial, final = 0.325128 5.10829e-12 Final line search alpha, max atom move = 1 5.10829e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1038 | 1.1038 | 1.1038 | 0.0 | 88.69 Neigh | 0.017398 | 0.017398 | 0.017398 | 0.0 | 1.40 Comm | 0.036668 | 0.036668 | 0.036668 | 0.0 | 2.95 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.02 Modify | 0.001049 | 0.001049 | 0.001049 | 0.0 | 0.08 Other | | 0.08548 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 823950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823950 -395.10383 -395.10383 104.21717 203.23165 -69.032212 178.45207 -395.10383 0 824000 -395.1046 -395.1046 -1.9070169 -3.1299736 -0.7734302 -1.8176469 -395.1046 0 824100 -395.10463 -395.10463 0.38213783 -0.91345538 2.4032074 -0.34333854 -395.10463 0 824200 -395.10464 -395.10464 0.52028614 0.94823514 0.25146037 0.36116292 -395.10464 0 824300 -395.10464 -395.10464 -0.12480467 -0.058425278 -0.1082303 -0.20775843 -395.10464 0 824400 -395.10464 -395.10464 -0.040393655 -0.071220818 -0.05033618 0.0003760338 -395.10464 0 824500 -395.10464 -395.10464 0.0034955045 0.025610286 -0.014412154 -0.00071161875 -395.10464 0 824600 -395.10464 -395.10464 -0.0050076577 0.0025600588 -0.016343071 -0.0012399604 -395.10464 0 824700 -395.10464 -395.10464 0.016128003 0.014716536 0.021292038 0.012375437 -395.10464 0 824800 -395.10464 -395.10464 0.0086553662 0.013878822 0.0048737938 0.0072134827 -395.10464 0 824900 -395.10464 -395.10464 0.0068953657 0.0079799411 0.0077020364 0.0050041196 -395.10464 0 825000 -395.10464 -395.10464 0.00022433268 -0.00031848933 0.0018945225 -0.00090303515 -395.10464 0 825100 -395.10464 -395.10464 4.1802126e-06 -1.9992989e-05 1.2906056e-05 1.9627571e-05 -395.10464 0 825200 -395.10464 -395.10464 5.1376489e-07 3.6353448e-07 6.3291941e-07 5.4484078e-07 -395.10464 0 825300 -395.10464 -395.10464 -1.8580866e-08 -4.4472855e-08 1.0529021e-09 -1.2322645e-08 -395.10464 0 825356 -395.10464 -395.10464 -1.5869645e-08 -1.5567869e-08 -1.3418602e-08 -1.8622462e-08 -395.10464 0 Loop time of 1.51393 on 1 procs for 1406 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103825873 -395.104636032 -395.104636032 Force two-norm initial, final = 0.344138 3.34122e-11 Force max component initial, final = 0.244091 2.2367e-11 Final line search alpha, max atom move = 1 2.2367e-11 Iterations, force evaluations = 1406 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3136 | 1.3136 | 1.3136 | 0.0 | 86.77 Neigh | 0.032669 | 0.032669 | 0.032669 | 0.0 | 2.16 Comm | 0.042558 | 0.042558 | 0.042558 | 0.0 | 2.81 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.02 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.10 Other | | 0.1234 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 825356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825356 -395.0738 -395.0738 74.248618 92.20175 -58.516842 189.06095 -395.0738 0 825400 -395.07466 -395.07466 -4.545052 -3.6287105 -8.6670837 -1.3393618 -395.07466 0 825500 -395.0747 -395.0747 0.55331393 -1.934707 -0.29224663 3.8868954 -395.0747 0 825600 -395.0747 -395.0747 0.15488515 0.26821204 0.11128102 0.085162398 -395.0747 0 825700 -395.0747 -395.0747 0.21999067 0.21979442 0.12762199 0.3125556 -395.0747 0 825800 -395.0747 -395.0747 0.34163088 0.64057669 0.333278 0.051037947 -395.0747 0 825900 -395.0747 -395.0747 -0.18999168 -0.1141368 -0.20764281 -0.24819543 -395.0747 0 826000 -395.0747 -395.0747 0.01733104 0.027052409 0.014819423 0.010121288 -395.0747 0 826100 -395.0747 -395.0747 -0.0073342157 -0.0084935381 -0.0060762205 -0.0074328885 -395.0747 0 826200 -395.0747 -395.0747 -0.0020649678 -0.0028380679 -0.002993641 -0.00036319456 -395.0747 0 826300 -395.0747 -395.0747 -6.2284331e-06 2.6486642e-05 -0.00015753266 0.00011236072 -395.0747 0 826400 -395.0747 -395.0747 0.00029733958 0.00010160554 0.0002341809 0.00055623231 -395.0747 0 826489 -395.0747 -395.0747 7.4679723e-07 5.6661595e-07 1.2649327e-06 4.0884308e-07 -395.0747 0 Loop time of 1.47988 on 1 procs for 1133 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.073796949 -395.074702795 -395.074702795 Force two-norm initial, final = 0.276718 1.86017e-09 Force max component initial, final = 0.227116 1.51994e-09 Final line search alpha, max atom move = 1 1.51994e-09 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3127 | 1.3127 | 1.3127 | 0.0 | 88.70 Neigh | 0.012998 | 0.012998 | 0.012998 | 0.0 | 0.88 Comm | 0.032563 | 0.032563 | 0.032563 | 0.0 | 2.20 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0013072 | 0.0013072 | 0.0013072 | 0.0 | 0.09 Other | | 0.1201 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 826489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826489 -395.03513 -395.03513 7.7006206 -97.385552 -44.523545 165.01096 -395.03513 0 826500 -395.03581 -395.03581 -175.26775 -165.52225 -242.67654 -117.60447 -395.03581 0 826600 -395.03594 -395.03594 1.3155476 -4.3635642 5.9809103 2.3292969 -395.03594 0 826700 -395.03594 -395.03594 0.48242146 0.26331038 0.63050623 0.55344777 -395.03594 0 826800 -395.03594 -395.03594 0.85448143 1.7084027 0.74630501 0.10873659 -395.03594 0 826900 -395.03595 -395.03595 0.15120373 0.19604997 0.06261651 0.1949447 -395.03595 0 827000 -395.03595 -395.03595 0.43061757 0.28371037 0.77825326 0.22988908 -395.03595 0 827100 -395.03595 -395.03595 0.028112638 0.072655411 0.0051624565 0.006520047 -395.03595 0 827200 -395.03595 -395.03595 0.015319088 0.013382407 0.014850228 0.017724629 -395.03595 0 827300 -395.03595 -395.03595 0.0012625179 0.0059982414 -0.0034067515 0.0011960637 -395.03595 0 827400 -395.03595 -395.03595 0.024697845 0.029336803 0.016586716 0.028170017 -395.03595 0 827500 -395.03595 -395.03595 0.0020263999 0.0017422368 -0.002960496 0.0072974587 -395.03595 0 827600 -395.03595 -395.03595 -7.9809046e-05 -4.1995559e-05 -9.4437611e-05 -0.00010299397 -395.03595 0 827700 -395.03595 -395.03595 -4.8778247e-06 -3.5730248e-05 3.9999223e-05 -1.8902449e-05 -395.03595 0 827800 -395.03595 -395.03595 -2.5490195e-07 -1.9827275e-07 -2.6034595e-07 -3.0608716e-07 -395.03595 0 827876 -395.03595 -395.03595 -1.2901659e-09 -1.3787548e-08 4.8892132e-09 5.0278373e-09 -395.03595 0 Loop time of 2.42401 on 1 procs for 1387 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.035125003 -395.035945409 -395.035945409 Force two-norm initial, final = 0.251998 1.9079e-11 Force max component initial, final = 0.198256 1.65692e-11 Final line search alpha, max atom move = 1 1.65692e-11 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0636 | 2.0636 | 2.0636 | 0.0 | 85.13 Neigh | 0.025134 | 0.025134 | 0.025134 | 0.0 | 1.04 Comm | 0.071593 | 0.071593 | 0.071593 | 0.0 | 2.95 Output | 0.00029325 | 0.00029325 | 0.00029325 | 0.0 | 0.01 Modify | 0.0016098 | 0.0016098 | 0.0016098 | 0.0 | 0.07 Other | | 0.2618 | | | 10.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 52 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 : 827876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827876 -394.9868 -394.9868 -25.014757 -240.41238 -21.741048 187.10915 -394.9868 0 827900 -394.98788 -394.98788 28.273205 14.70132 31.358349 38.759947 -394.98788 0 828000 -394.98796 -394.98796 -1.0950453 -0.67336265 -1.0060809 -1.6056924 -394.98796 0 828100 -394.98796 -394.98796 -0.34706508 -0.59012177 0.020917469 -0.47199095 -394.98796 0 828200 -394.98796 -394.98796 -0.37020712 -0.24542397 -0.41266556 -0.45253183 -394.98796 0 828300 -394.98796 -394.98796 -0.092585927 -0.097323396 -0.066248632 -0.11418575 -394.98796 0 828400 -394.98796 -394.98796 -0.13458825 0.020620036 -0.14840731 -0.27597747 -394.98796 0 828500 -394.98796 -394.98796 -0.047322097 -0.014226323 -0.056018246 -0.071721722 -394.98796 0 828600 -394.98796 -394.98796 -0.0019174388 0.0040332785 -0.013367932 0.0035823374 -394.98796 0 828700 -394.98796 -394.98796 -0.019173993 -0.029188947 -0.010044066 -0.018288967 -394.98796 0 828800 -394.98796 -394.98796 -0.012712811 -0.016608391 -0.008261885 -0.013268156 -394.98796 0 828900 -394.98796 -394.98796 -0.023895035 -0.017909022 -0.025907147 -0.027868936 -394.98796 0 829000 -394.98796 -394.98796 0.014648258 0.014112488 0.017379467 0.012452821 -394.98796 0 829100 -394.98796 -394.98796 0.035739608 0.056732882 0.035565475 0.014920467 -394.98796 0 829132 -394.98796 -394.98796 0.022313983 0.046677302 0.0087872992 0.011477347 -394.98796 0 Loop time of 1.98033 on 1 procs for 1256 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.986804104 -394.987964389 -394.987964389 Force two-norm initial, final = 0.380417 6.111e-05 Force max component initial, final = 0.288865 5.61076e-05 Final line search alpha, max atom move = 1 5.61076e-05 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7293 | 1.7293 | 1.7293 | 0.0 | 87.32 Neigh | 0.035511 | 0.035511 | 0.035511 | 0.0 | 1.79 Comm | 0.065577 | 0.065577 | 0.065577 | 0.0 | 3.31 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0012586 | 0.0012586 | 0.0012586 | 0.0 | 0.06 Other | | 0.1484 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 829132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829132 -394.93347 -394.93347 49.371389 -169.47379 6.0193804 311.56858 -394.93347 0 829200 -394.93606 -394.93606 0.74741506 3.3771304 -1.5889708 0.45408563 -394.93606 0 829300 -394.93609 -394.93609 0.1677076 0.061066065 0.30289845 0.13915829 -394.93609 0 829400 -394.93609 -394.93609 -0.24309539 0.24609707 -0.92360886 -0.051774372 -394.93609 0 829500 -394.93609 -394.93609 0.24600361 0.32400221 -0.01043784 0.42444645 -394.93609 0 829600 -394.93609 -394.93609 0.0065926811 0.0074151978 0.0077486251 0.0046142203 -394.93609 0 829700 -394.93609 -394.93609 0.0012746359 0.0013498914 0.0019425295 0.00053148692 -394.93609 0 829800 -394.93609 -394.93609 8.4407507e-06 8.5458253e-06 9.6280112e-06 7.1484155e-06 -394.93609 0 829900 -394.93609 -394.93609 -5.5077545e-07 -6.3822355e-07 -4.8473268e-07 -5.2937014e-07 -394.93609 0 830000 -394.93609 -394.93609 -2.2511059e-10 5.3617458e-10 7.4979896e-10 -1.9613053e-09 -394.93609 0 830038 -394.93609 -394.93609 -1.2860514e-11 -5.0436805e-10 -8.1488384e-10 1.2806704e-09 -394.93609 0 Loop time of 1.41449 on 1 procs for 906 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.933470669 -394.936089688 -394.936089688 Force two-norm initial, final = 0.449817 2.60624e-12 Force max component initial, final = 0.37437 1.5385e-12 Final line search alpha, max atom move = 1 1.5385e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1828 | 1.1828 | 1.1828 | 0.0 | 83.62 Neigh | 0.036642 | 0.036642 | 0.036642 | 0.0 | 2.59 Comm | 0.042341 | 0.042341 | 0.042341 | 0.0 | 2.99 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.07 Other | | 0.1515 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 58 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 : 830038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830038 -394.9129 -394.9129 78.101688 50.99531 -31.522501 214.83225 -394.9129 0 830100 -394.91348 -394.91348 18.790007 22.526589 15.645035 18.198398 -394.91348 0 830200 -394.91351 -394.91351 0.30483206 0.6347086 0.53141534 -0.25162777 -394.91351 0 830300 -394.91351 -394.91351 0.45647278 0.62014314 0.59578071 0.15349449 -394.91351 0 830400 -394.91351 -394.91351 -1.1611773 -0.46256793 -1.0594959 -1.961468 -394.91351 0 830500 -394.91351 -394.91351 0.093254721 0.14271086 -0.022268221 0.15932153 -394.91351 0 830600 -394.91351 -394.91351 0.010374807 0.0018042902 0.0090116284 0.020308503 -394.91351 0 830700 -394.91351 -394.91351 0.00064945442 0.00049606069 -0.00038631922 0.0018386218 -394.91351 0 830800 -394.91351 -394.91351 0.00054842146 0.00049756111 0.00054926189 0.00059844139 -394.91351 0 830900 -394.91351 -394.91351 -2.8132682e-07 -1.9054886e-07 -3.8708589e-07 -2.663457e-07 -394.91351 0 830978 -394.91351 -394.91351 -1.2281893e-09 -7.5497534e-09 -5.9567414e-10 4.4608597e-09 -394.91351 0 Loop time of 1.17512 on 1 procs for 940 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.912900794 -394.913508158 -394.913508158 Force two-norm initial, final = 0.274213 1.81546e-11 Force max component initial, final = 0.258186 9.07484e-12 Final line search alpha, max atom move = 1 9.07484e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0197 | 1.0197 | 1.0197 | 0.0 | 86.78 Neigh | 0.030991 | 0.030991 | 0.030991 | 0.0 | 2.64 Comm | 0.029822 | 0.029822 | 0.029822 | 0.0 | 2.54 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.09 Other | | 0.09332 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 65 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 : 830978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830978 -394.86143 -394.86143 97.44735 -70.520793 29.137338 333.7255 -394.86143 0 831000 -394.86397 -394.86397 -81.066033 -109.59209 -99.089164 -34.516846 -394.86397 0 831100 -394.86423 -394.86423 1.994979 2.0859673 1.9151892 1.9837807 -394.86423 0 831200 -394.86425 -394.86425 0.092429105 -0.087536374 0.13347394 0.23134975 -394.86425 0 831300 -394.86425 -394.86425 -0.39149693 -0.062445942 -0.29075295 -0.82129189 -394.86425 0 831400 -394.86425 -394.86425 0.0049716718 0.0096548839 0.012821611 -0.0075614796 -394.86425 0 831500 -394.86425 -394.86425 -0.00056131572 0.049741147 0.027778896 -0.079203989 -394.86425 0 831600 -394.86425 -394.86425 0.0068790877 0.0056320454 0.0091823683 0.0058228494 -394.86425 0 831700 -394.86425 -394.86425 0.00024812935 0.00025373253 0.00023744685 0.00025320868 -394.86425 0 831797 -394.86425 -394.86425 4.205491e-06 4.6189764e-06 4.3146824e-06 3.6828143e-06 -394.86425 0 Loop time of 1.23723 on 1 procs for 819 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.861434956 -394.864250192 -394.864250192 Force two-norm initial, final = 0.438815 9.17782e-09 Force max component initial, final = 0.401139 5.55457e-09 Final line search alpha, max atom move = 1 5.55457e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0559 | 1.0559 | 1.0559 | 0.0 | 85.35 Neigh | 0.059473 | 0.059473 | 0.059473 | 0.0 | 4.81 Comm | 0.028164 | 0.028164 | 0.028164 | 0.0 | 2.28 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.07 Other | | 0.09259 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 114 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 : 831797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831797 -394.81789 -394.81789 105.19708 -23.456282 19.764895 319.28262 -394.81789 0 831800 -394.81805 -394.81805 158.71298 137.67561 128.03568 210.42763 -394.81805 0 831900 -394.82024 -394.82024 3.1533196 2.6495891 1.436338 5.3740316 -394.82024 0 832000 -394.82027 -394.82027 -0.32911072 0.071698041 0.62175507 -1.6807853 -394.82027 0 832100 -394.82028 -394.82028 0.13973508 0.16301094 0.075746137 0.18044816 -394.82028 0 832200 -394.82028 -394.82028 -0.0049631066 0.011159298 -0.015916315 -0.010132303 -394.82028 0 832300 -394.82028 -394.82028 -0.0095344164 -0.028975672 0.0023722177 -0.0019997946 -394.82028 0 832400 -394.82028 -394.82028 -0.0041017537 0.0021042763 -0.018228835 0.0038192972 -394.82028 0 832500 -394.82028 -394.82028 -0.00074819133 -0.0020547331 -0.00031259516 0.00012275425 -394.82028 0 832508 -394.82028 -394.82028 8.1993169e-05 -0.00088413888 5.7436861e-05 0.0010726815 -394.82028 0 Loop time of 1.10929 on 1 procs for 711 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.817889675 -394.820275266 -394.820275266 Force two-norm initial, final = 0.410459 2.7762e-06 Force max component initial, final = 0.383877 1.28961e-06 Final line search alpha, max atom move = 1 1.28961e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90189 | 0.90189 | 0.90189 | 0.0 | 81.30 Neigh | 0.068209 | 0.068209 | 0.068209 | 0.0 | 6.15 Comm | 0.01997 | 0.01997 | 0.01997 | 0.0 | 1.80 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.06 Other | | 0.1184 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 832508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832508 -394.77992 -394.77992 116.64124 8.222935 10.885532 330.81525 -394.77992 0 832600 -394.78211 -394.78211 -1.1722641 -0.30011481 -1.1441847 -2.0724929 -394.78211 0 832700 -394.78212 -394.78212 -0.47576251 -0.59915628 -0.51503022 -0.31310103 -394.78212 0 832800 -394.78212 -394.78212 -1.2312868 -1.075223 -0.89644981 -1.7221875 -394.78212 0 832900 -394.78212 -394.78212 -0.011356274 -0.018519455 -0.01562308 7.3713164e-05 -394.78212 0 833000 -394.78212 -394.78212 0.0001958447 0.0013875749 -0.0009751611 0.00017512027 -394.78212 0 833100 -394.78212 -394.78212 1.5063628e-05 1.0963571e-05 1.5440231e-05 1.8787081e-05 -394.78212 0 833200 -394.78212 -394.78212 2.3668885e-06 2.9356328e-06 1.8213001e-06 2.3437324e-06 -394.78212 0 833300 -394.78212 -394.78212 -3.6960422e-10 7.515942e-10 5.5498642e-10 -2.4153933e-09 -394.78212 0 833380 -394.78212 -394.78212 -1.0622219e-09 -7.4197759e-09 1.8435707e-09 2.3895395e-09 -394.78212 0 Loop time of 1.49492 on 1 procs for 872 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.779918113 -394.782123928 -394.782123928 Force two-norm initial, final = 0.4195 9.83042e-12 Force max component initial, final = 0.397841 8.92609e-12 Final line search alpha, max atom move = 1 8.92609e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2575 | 1.2575 | 1.2575 | 0.0 | 84.12 Neigh | 0.033243 | 0.033243 | 0.033243 | 0.0 | 2.22 Comm | 0.037599 | 0.037599 | 0.037599 | 0.0 | 2.52 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.07 Other | | 0.1654 | | | 11.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 78 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 : 833380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833380 -394.74878 -394.74878 124.14203 31.834195 0.7113965 339.88049 -394.74878 0 833400 -394.75048 -394.75048 19.448299 27.176029 14.655137 16.513733 -394.75048 0 833500 -394.75074 -394.75074 -2.7168611 -0.25519811 -10.969812 3.0744271 -394.75074 0 833600 -394.75075 -394.75075 0.94379019 1.4062427 0.86406606 0.5610618 -394.75075 0 833700 -394.75075 -394.75075 0.074755704 -0.28447503 0.064960827 0.44378131 -394.75075 0 833800 -394.75075 -394.75075 -0.028675076 -0.012701633 -0.032502995 -0.0408206 -394.75075 0 833900 -394.75075 -394.75075 0.01871969 0.030319489 0.0049302431 0.020909337 -394.75075 0 834000 -394.75075 -394.75075 0.00026623903 -0.0016228983 -0.0019592242 0.0043808396 -394.75075 0 834100 -394.75075 -394.75075 -0.00036961314 -0.00016434531 -0.00064792624 -0.00029656787 -394.75075 0 834200 -394.75075 -394.75075 -1.2094711e-08 2.0773964e-07 4.633476e-07 -7.0737138e-07 -394.75075 0 834285 -394.75075 -394.75075 -2.4766728e-09 -1.7125268e-10 -1.1448949e-09 -6.1138709e-09 -394.75075 0 Loop time of 1.41429 on 1 procs for 905 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.748778904 -394.750745885 -394.750745885 Force two-norm initial, final = 0.427834 8.47012e-12 Force max component initial, final = 0.408848 7.35401e-12 Final line search alpha, max atom move = 1 7.35401e-12 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 86.05 Neigh | 0.032583 | 0.032583 | 0.032583 | 0.0 | 2.30 Comm | 0.033236 | 0.033236 | 0.033236 | 0.0 | 2.35 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.06 Other | | 0.1304 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 834285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834285 -394.72523 -394.72523 123.96213 55.602617 -8.3719739 324.65574 -394.72523 0 834300 -394.72647 -394.72647 24.509827 29.063403 28.845124 15.620955 -394.72647 0 834400 -394.72677 -394.72677 -1.1954164 -1.0712222 -1.3291759 -1.1858511 -394.72677 0 834500 -394.72678 -394.72678 0.23180415 0.42454651 0.37583799 -0.10497206 -394.72678 0 834600 -394.72678 -394.72678 -0.069604771 -0.015765425 -0.10614722 -0.086901667 -394.72678 0 834700 -394.72678 -394.72678 -0.00024086631 -0.00040461892 -0.00035023427 3.2254262e-05 -394.72678 0 834800 -394.72678 -394.72678 -9.7775886e-05 -8.4424879e-05 9.4499192e-05 -0.00030340197 -394.72678 0 834900 -394.72678 -394.72678 -1.1080403e-06 -1.1457095e-06 -1.401677e-06 -7.7673428e-07 -394.72678 0 835000 -394.72678 -394.72678 -1.2094762e-08 -4.6188035e-08 -2.7046813e-09 1.2608431e-08 -394.72678 0 835044 -394.72678 -394.72678 2.0372296e-10 -1.0183458e-09 -4.2873066e-10 2.0582454e-09 -394.72678 0 Loop time of 1.53559 on 1 procs for 759 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.725229872 -394.726780566 -394.726780566 Force two-norm initial, final = 0.409439 3.96575e-12 Force max component initial, final = 0.390636 2.47639e-12 Final line search alpha, max atom move = 1 2.47639e-12 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2084 | 1.2084 | 1.2084 | 0.0 | 78.69 Neigh | 0.061191 | 0.061191 | 0.061191 | 0.0 | 3.98 Comm | 0.065567 | 0.065567 | 0.065567 | 0.0 | 4.27 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.05 Other | | 0.1995 | | | 12.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 76 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 : 835044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835044 -394.70904 -394.70904 114.13381 77.065303 -13.50846 278.84458 -394.70904 0 835100 -394.70999 -394.70999 -1.7007148 17.504383 -17.517698 -5.0888304 -394.70999 0 835200 -394.71005 -394.71005 -0.57757775 -0.028762708 0.95871976 -2.6626903 -394.71005 0 835300 -394.71005 -394.71005 -0.61630508 -1.7337112 -0.73610114 0.62089708 -394.71005 0 835400 -394.71005 -394.71005 -0.01882279 -0.022016234 -0.011534536 -0.022917601 -394.71005 0 835500 -394.71005 -394.71005 -0.0042524808 -0.0015381902 -0.0010115101 -0.010207742 -394.71005 0 835600 -394.71005 -394.71005 6.1482957e-05 0.00058832954 -0.0022689143 0.0018650337 -394.71005 0 835643 -394.71005 -394.71005 0.00036071156 0.00041560657 0.00025954678 0.00040698132 -394.71005 0 Loop time of 1.23016 on 1 procs for 599 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.709036767 -394.71005048 -394.71005048 Force two-norm initial, final = 0.357415 8.04333e-07 Force max component initial, final = 0.335599 5.00282e-07 Final line search alpha, max atom move = 1 5.00282e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0537 | 1.0537 | 1.0537 | 0.0 | 85.65 Neigh | 0.081014 | 0.081014 | 0.081014 | 0.0 | 6.59 Comm | 0.017336 | 0.017336 | 0.017336 | 0.0 | 1.41 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.05 Other | | 0.07743 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 835643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835643 -394.69939 -394.69939 88.675856 80.008804 -15.426357 201.44512 -394.69939 0 835700 -394.69985 -394.69985 -6.3404553 -6.1080334 -20.850017 7.936684 -394.69985 0 835800 -394.69987 -394.69987 4.2921134 4.4342762 4.2606423 4.1814219 -394.69987 0 835900 -394.69987 -394.69987 0.14437275 0.20014485 0.086751866 0.14622152 -394.69987 0 836000 -394.69987 -394.69987 0.0029660413 -0.025548273 -0.010764737 0.045211133 -394.69987 0 836100 -394.69987 -394.69987 -0.012909912 -0.03677859 0.042424635 -0.044375781 -394.69987 0 836200 -394.69987 -394.69987 -0.031508653 -0.028553681 -0.072300937 0.0063286582 -394.69987 0 836300 -394.69987 -394.69987 0.0035577888 0.020167737 -0.0041772611 -0.0053171097 -394.69987 0 836400 -394.69987 -394.69987 -0.0043210004 -0.0079322849 -0.0064221716 0.0013914552 -394.69987 0 836500 -394.69987 -394.69987 -0.00074910705 -0.00062102793 -0.0013280805 -0.00029821274 -394.69987 0 836600 -394.69987 -394.69987 -7.1111747e-06 -6.524598e-06 -6.7480219e-06 -8.0609043e-06 -394.69987 0 836700 -394.69987 -394.69987 -1.2109821e-07 -1.529021e-07 -1.150331e-07 -9.5359433e-08 -394.69987 0 836800 -394.69987 -394.69987 -4.9322377e-08 -8.9990065e-09 -9.5498024e-08 -4.3470099e-08 -394.69987 0 836900 -394.69987 -394.69987 -7.749743e-09 -2.1197313e-08 4.5099967e-09 -6.5619123e-09 -394.69987 0 837000 -394.69987 -394.69987 -3.0550408e-09 -3.5915335e-09 -1.3930623e-08 8.3570344e-09 -394.69987 0 837078 -394.69987 -394.69987 -2.7468643e-09 -3.7774705e-09 -6.3689001e-09 1.9057779e-09 -394.69987 0 Loop time of 2.84214 on 1 procs for 1435 steps with 116 atoms 49.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.699394437 -394.699874427 -394.699874427 Force two-norm initial, final = 0.266621 1.11648e-11 Force max component initial, final = 0.242499 7.6688e-12 Final line search alpha, max atom move = 1 7.6688e-12 Iterations, force evaluations = 1435 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4342 | 2.4342 | 2.4342 | 0.0 | 85.65 Neigh | 0.070315 | 0.070315 | 0.070315 | 0.0 | 2.47 Comm | 0.078733 | 0.078733 | 0.078733 | 0.0 | 2.77 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.05 Other | | 0.2571 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 44 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 : 837078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837078 -394.69545 -394.69545 43.710002 53.733688 -18.320233 95.716551 -394.69545 0 837100 -394.69553 -394.69553 30.902003 20.207192 21.91729 50.581526 -394.69553 0 837200 -394.69555 -394.69555 0.32356542 0.68662431 0.12486342 0.15920854 -394.69555 0 837300 -394.69555 -394.69555 0.34165666 1.0218472 -0.13035447 0.1334773 -394.69555 0 837400 -394.69555 -394.69555 0.12952557 0.20613026 0.071463683 0.11098277 -394.69555 0 837500 -394.69555 -394.69555 0.11711298 0.18405115 0.085243955 0.082043821 -394.69555 0 837600 -394.69555 -394.69555 0.071718127 -0.017614886 0.22770136 0.0050679065 -394.69555 0 837691 -394.69555 -394.69555 -0.0096561799 -0.022356 -0.0064056701 -0.00020686957 -394.69555 0 Loop time of 0.977118 on 1 procs for 613 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695450716 -394.695553222 -394.695553222 Force two-norm initial, final = 0.135737 3.80248e-05 Force max component initial, final = 0.115242 2.69172e-05 Final line search alpha, max atom move = 1 2.69172e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82222 | 0.82222 | 0.82222 | 0.0 | 84.15 Neigh | 0.019093 | 0.019093 | 0.019093 | 0.0 | 1.95 Comm | 0.029091 | 0.029091 | 0.029091 | 0.0 | 2.98 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.06 Other | | 0.106 | | | 10.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 837691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837691 -394.6968 -394.6968 -10.599846 9.3553684 -23.019785 -18.135122 -394.6968 0 837700 -394.69682 -394.69682 3.8896055 -0.85902487 10.195925 2.3319158 -394.69682 0 837800 -394.69683 -394.69683 -0.17798288 0.03897117 -0.32043023 -0.25248958 -394.69683 0 837900 -394.69683 -394.69683 -0.18930544 -0.61846605 -0.062321675 0.11287142 -394.69683 0 838000 -394.69683 -394.69683 -0.002895397 -0.0063519428 0.009422881 -0.011757129 -394.69683 0 838100 -394.69683 -394.69683 -0.00077069275 -0.0019529313 -0.0033983894 0.0030392424 -394.69683 0 838162 -394.69683 -394.69683 -0.0043154838 -0.0069682562 -0.0048018257 -0.0011763695 -394.69683 0 Loop time of 0.689458 on 1 procs for 471 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.696796638 -394.696831577 -394.696831577 Force two-norm initial, final = 0.0403415 1.07434e-05 Force max component initial, final = 0.0277179 8.39002e-06 Final line search alpha, max atom move = 1 8.39002e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63512 | 0.63512 | 0.63512 | 0.0 | 92.12 Neigh | 0.0052285 | 0.0052285 | 0.0052285 | 0.0 | 0.76 Comm | 0.011831 | 0.011831 | 0.011831 | 0.0 | 1.72 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.07 Other | | 0.03669 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 838162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838162 -394.70385 -394.70385 -52.392985 -17.866066 -20.211197 -119.10169 -394.70385 0 838200 -394.70412 -394.70412 -4.9167052 -5.4326296 -8.5063428 -0.8111432 -394.70412 0 838300 -394.70413 -394.70413 -1.431479 0.16780939 -1.7615466 -2.7006996 -394.70413 0 838400 -394.70413 -394.70413 0.10119581 0.34255113 -0.09669754 0.057733843 -394.70413 0 838500 -394.70413 -394.70413 0.063009529 0.079131692 0.02998181 0.079915085 -394.70413 0 838600 -394.70413 -394.70413 -0.00033003129 0.00047006157 0.0030665034 -0.0045266589 -394.70413 0 838700 -394.70413 -394.70413 1.0452293e-05 1.3093831e-05 2.7630339e-05 -9.3672902e-06 -394.70413 0 838800 -394.70413 -394.70413 2.3140545e-05 3.1915102e-05 2.1183092e-05 1.632344e-05 -394.70413 0 838900 -394.70413 -394.70413 -1.8734814e-07 -2.9836981e-07 -1.3570082e-07 -1.2797378e-07 -394.70413 0 839000 -394.70413 -394.70413 1.2879474e-10 3.5228068e-09 -8.2735781e-09 5.1371555e-09 -394.70413 0 839100 -394.70413 -394.70413 3.7706074e-09 4.3391144e-09 3.329028e-10 6.6398051e-09 -394.70413 0 839166 -394.70413 -394.70413 3.3322194e-09 2.0808329e-10 8.1506177e-09 1.6379571e-09 -394.70413 0 Loop time of 1.58584 on 1 procs for 1004 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.703847218 -394.704130211 -394.704130211 Force two-norm initial, final = 0.153142 1.01115e-11 Force max component initial, final = 0.143405 9.81269e-12 Final line search alpha, max atom move = 1 9.81269e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3876 | 1.3876 | 1.3876 | 0.0 | 87.50 Neigh | 0.017639 | 0.017639 | 0.017639 | 0.0 | 1.11 Comm | 0.054046 | 0.054046 | 0.054046 | 0.0 | 3.41 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.06 Other | | 0.1254 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 839166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839166 -394.71773 -394.71773 -80.730757 -24.712747 -13.168757 -204.31077 -394.71773 0 839200 -394.71842 -394.71842 7.3342839 2.555908 3.7317792 15.715164 -394.71842 0 839300 -394.71849 -394.71849 0.0057193762 -0.40991889 0.70062263 -0.27354562 -394.71849 0 839400 -394.71849 -394.71849 -0.38278386 -1.0306504 0.26957082 -0.38727203 -394.71849 0 839500 -394.71849 -394.71849 -0.088787002 0.0079256013 -0.093919815 -0.18036679 -394.71849 0 839600 -394.71849 -394.71849 0.0079550597 0.0075993912 0.018704557 -0.0024387688 -394.71849 0 839700 -394.71849 -394.71849 0.0098858458 -0.0088808844 0.010522807 0.028015615 -394.71849 0 839800 -394.71849 -394.71849 0.017265904 0.026277222 0.020859227 0.0046612637 -394.71849 0 839900 -394.71849 -394.71849 0.00065236678 9.4335459e-05 0.0032157266 -0.0013529617 -394.71849 0 840000 -394.71849 -394.71849 7.6355778e-06 -1.0651832e-05 -1.0610741e-05 4.4169307e-05 -394.71849 0 840100 -394.71849 -394.71849 1.4854071e-06 2.0138501e-06 1.4236059e-06 1.0187652e-06 -394.71849 0 840200 -394.71849 -394.71849 8.3583997e-08 1.070316e-07 1.4838319e-07 -4.6627984e-09 -394.71849 0 840300 -394.71849 -394.71849 3.4161887e-10 -5.0849549e-10 -5.4768985e-10 2.0810419e-09 -394.71849 0 840400 -394.71849 -394.71849 -7.4403965e-10 -1.4394726e-09 -1.2581999e-10 -6.6682634e-10 -394.71849 0 840430 -394.71849 -394.71849 8.3447456e-10 7.9741309e-10 1.4841308e-09 2.2187982e-10 -394.71849 0 Loop time of 1.92988 on 1 procs for 1264 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.717731548 -394.718487909 -394.718487909 Force two-norm initial, final = 0.257441 2.24578e-12 Force max component initial, final = 0.245974 1.7864e-12 Final line search alpha, max atom move = 1 1.7864e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6353 | 1.6353 | 1.6353 | 0.0 | 84.73 Neigh | 0.033172 | 0.033172 | 0.033172 | 0.0 | 1.72 Comm | 0.06938 | 0.06938 | 0.06938 | 0.0 | 3.60 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.02 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.06 Other | | 0.1906 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15669 ave 15669 max 15669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15669 Ave neighs/atom = 135.078 Neighbor list builds = 72 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 : 840430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840430 -394.74 -394.74 -104.14518 -23.477617 -10.010004 -278.94791 -394.74 0 840500 -394.74134 -394.74134 -2.958168 20.244144 -45.772131 16.653483 -394.74134 0 840600 -394.74138 -394.74138 0.30040778 0.83189325 -0.1777785 0.24710861 -394.74138 0 840700 -394.74138 -394.74138 0.23586195 0.20816673 0.09727732 0.4021418 -394.74138 0 840800 -394.74138 -394.74138 0.021499138 0.013263996 0.071968891 -0.020735474 -394.74138 0 840900 -394.74138 -394.74138 -0.014909263 0.0032665448 -0.021291051 -0.026703284 -394.74138 0 841000 -394.74138 -394.74138 -0.010876742 -0.01049483 -0.015370952 -0.0067644436 -394.74138 0 841100 -394.74138 -394.74138 -0.018702303 0.0070610445 -0.036509095 -0.026658859 -394.74138 0 841148 -394.74138 -394.74138 -0.046786266 0.029600082 -0.06902346 -0.10093542 -394.74138 0 Loop time of 0.956668 on 1 procs for 718 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739995486 -394.74137608 -394.74137608 Force two-norm initial, final = 0.349229 0.000157475 Force max component initial, final = 0.335771 0.000121503 Final line search alpha, max atom move = 1 0.000121503 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79405 | 0.79405 | 0.79405 | 0.0 | 83.00 Neigh | 0.026852 | 0.026852 | 0.026852 | 0.0 | 2.81 Comm | 0.034644 | 0.034644 | 0.034644 | 0.0 | 3.62 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.07 Other | | 0.1003 | | | 10.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 58 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 : 841148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841148 -394.77216 -394.77216 -129.73389 -27.050775 -15.948181 -346.20271 -394.77216 0 841200 -394.77413 -394.77413 -80.290371 -30.186813 -122.48339 -88.200915 -394.77413 0 841300 -394.77424 -394.77424 1.0437276 2.1885443 -0.17575144 1.11839 -394.77424 0 841400 -394.77424 -394.77424 1.2964476 0.30339148 0.37706227 3.208889 -394.77424 0 841500 -394.77424 -394.77424 0.010631168 0.39186546 0.42768513 -0.78765708 -394.77424 0 841600 -394.77425 -394.77425 -0.25374394 -0.55423468 -0.086168027 -0.12082911 -394.77425 0 841700 -394.77425 -394.77425 -0.025467163 -0.00086649228 -0.044496066 -0.031038932 -394.77425 0 841800 -394.77425 -394.77425 -0.0090013558 -0.006380431 -0.012448623 -0.0081750136 -394.77425 0 841900 -394.77425 -394.77425 -0.00042218689 -0.00030717423 -0.00034959929 -0.00060978715 -394.77425 0 842000 -394.77425 -394.77425 -5.1493653e-06 -1.8626792e-05 4.4477218e-06 -1.269026e-06 -394.77425 0 842100 -394.77425 -394.77425 -2.5080441e-06 -2.9149955e-06 1.8904944e-06 -6.4996313e-06 -394.77425 0 842200 -394.77425 -394.77425 -2.4018298e-07 -1.6616152e-07 -3.2544598e-07 -2.2894145e-07 -394.77425 0 842300 -394.77425 -394.77425 -2.1079117e-09 1.8214168e-10 -3.1981567e-09 -3.3077201e-09 -394.77425 0 842358 -394.77425 -394.77425 -1.0521724e-10 -2.1331347e-09 1.7580899e-09 5.9393103e-11 -394.77425 0 Loop time of 2.07894 on 1 procs for 1210 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.772160576 -394.774246372 -394.774246372 Force two-norm initial, final = 0.432964 4.25367e-12 Force max component initial, final = 0.416626 2.56623e-12 Final line search alpha, max atom move = 1 2.56623e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8166 | 1.8166 | 1.8166 | 0.0 | 87.38 Neigh | 0.052529 | 0.052529 | 0.052529 | 0.0 | 2.53 Comm | 0.059502 | 0.059502 | 0.059502 | 0.0 | 2.86 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.06 Other | | 0.1488 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 66 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 : 842358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842358 -394.8153 -394.8153 -152.72579 -27.336489 -28.371859 -402.46901 -394.8153 0 842400 -394.81782 -394.81782 2.783504 6.9451897 15.779555 -14.374232 -394.81782 0 842500 -394.81804 -394.81804 -0.16447823 -0.23703202 0.19688594 -0.45328861 -394.81804 0 842600 -394.81805 -394.81805 -1.2815333 -0.41456549 -1.7156206 -1.7144137 -394.81805 0 842700 -394.81805 -394.81805 0.02950745 0.01836546 0.017056232 0.053100658 -394.81805 0 842800 -394.81805 -394.81805 0.0060698874 -0.00035991057 0.017104087 0.0014654861 -394.81805 0 842900 -394.81805 -394.81805 0.00045543822 0.00014384348 0.00060079147 0.00062167972 -394.81805 0 843000 -394.81805 -394.81805 0.00031777074 0.00058711314 -0.00016719981 0.00053339889 -394.81805 0 843100 -394.81805 -394.81805 -3.0734837e-05 -2.4875132e-05 -3.6413455e-05 -3.0915925e-05 -394.81805 0 843193 -394.81805 -394.81805 1.7128306e-09 4.0244661e-09 2.2246113e-09 -1.1105855e-09 -394.81805 0 Loop time of 1.36579 on 1 procs for 835 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.815304843 -394.818050733 -394.818050733 Force two-norm initial, final = 0.503222 1.99291e-11 Force max component initial, final = 0.484194 5.69871e-12 Final line search alpha, max atom move = 1 5.69871e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.165 | 1.165 | 1.165 | 0.0 | 85.30 Neigh | 0.065938 | 0.065938 | 0.065938 | 0.0 | 4.83 Comm | 0.037945 | 0.037945 | 0.037945 | 0.0 | 2.78 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.06 Other | | 0.09595 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 51 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 : 843193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843193 -394.86983 -394.86983 -164.2858 -8.6554467 -40.888612 -443.31336 -394.86983 0 843200 -394.87206 -394.87206 36.154832 40.025074 31.589956 36.849467 -394.87206 0 843300 -394.87306 -394.87306 -3.2579502 24.657746 -26.609702 -7.8218947 -394.87306 0 843400 -394.8731 -394.8731 -0.2792838 -1.5392041 1.513393 -0.81204028 -394.8731 0 843500 -394.8731 -394.8731 0.42047805 0.76824551 0.28877294 0.20441571 -394.8731 0 843600 -394.8731 -394.8731 -0.14393785 -0.16852286 -0.069908766 -0.19338193 -394.8731 0 843700 -394.8731 -394.8731 -0.016769634 -0.019022576 0.0076485184 -0.038934845 -394.8731 0 843800 -394.8731 -394.8731 -0.0016387873 -0.0014658741 -0.0016623465 -0.0017881414 -394.8731 0 843900 -394.8731 -394.8731 -3.5005819e-06 -3.5789915e-06 -3.4778452e-06 -3.4449089e-06 -394.8731 0 843986 -394.8731 -394.8731 1.1091188e-09 -3.1386975e-09 1.0817995e-09 5.3842542e-09 -394.8731 0 Loop time of 1.21897 on 1 procs for 793 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.869833068 -394.873104853 -394.873104853 Force two-norm initial, final = 0.553941 2.02536e-11 Force max component initial, final = 0.533152 6.47609e-12 Final line search alpha, max atom move = 1 6.47609e-12 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97799 | 0.97799 | 0.97799 | 0.0 | 80.23 Neigh | 0.12299 | 0.12299 | 0.12299 | 0.0 | 10.09 Comm | 0.0246 | 0.0246 | 0.0246 | 0.0 | 2.02 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.07 Other | | 0.09239 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 843986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843986 -394.93531 -394.93531 -162.3341 37.558404 -49.873751 -474.68695 -394.93531 0 844000 -394.93844 -394.93844 127.13959 90.888827 170.22396 120.30599 -394.93844 0 844100 -394.93916 -394.93916 -0.60327335 -0.98616369 -0.77070542 -0.052950942 -394.93916 0 844200 -394.93916 -394.93916 -0.4664128 -0.35210165 0.08953334 -1.1366701 -394.93916 0 844300 -394.93916 -394.93916 -0.527114 -0.71205398 -0.03413834 -0.83514967 -394.93916 0 844400 -394.93916 -394.93916 -0.50934951 0.079448184 -1.445719 -0.16177769 -394.93916 0 844500 -394.93916 -394.93916 0.31649831 0.42733166 0.54371315 -0.021549895 -394.93916 0 844600 -394.93916 -394.93916 0.027133159 0.054207514 -0.0096760058 0.03686797 -394.93916 0 844700 -394.93916 -394.93916 0.00032793812 0.00097977668 -0.0061014708 0.0061055085 -394.93916 0 844800 -394.93916 -394.93916 5.4120722e-05 -0.00023084752 0.00019770979 0.0001954999 -394.93916 0 844900 -394.93916 -394.93916 2.6121182e-07 2.0147389e-06 -6.2249053e-08 -1.1688544e-06 -394.93916 0 844993 -394.93916 -394.93916 -1.6646238e-09 -1.6616861e-09 -4.6194235e-10 -2.8702428e-09 -394.93916 0 Loop time of 1.30075 on 1 procs for 1007 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.935307585 -394.939162664 -394.939162664 Force two-norm initial, final = 0.595908 1.20701e-11 Force max component initial, final = 0.570679 3.45122e-12 Final line search alpha, max atom move = 1 3.45122e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1124 | 1.1124 | 1.1124 | 0.0 | 85.52 Neigh | 0.030186 | 0.030186 | 0.030186 | 0.0 | 2.32 Comm | 0.039855 | 0.039855 | 0.039855 | 0.0 | 3.06 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.02 Modify | 0.0010812 | 0.0010812 | 0.0010812 | 0.0 | 0.08 Other | | 0.117 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 63 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 : 844993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844993 -395.01068 -395.01068 -136.99293 133.81218 -53.655585 -491.13538 -395.01068 0 845000 -395.0135 -395.0135 -66.695308 -72.470543 -76.112751 -51.502632 -395.0135 0 845100 -395.01464 -395.01464 -16.529036 -12.167058 -27.282157 -10.137894 -395.01464 0 845200 -395.01474 -395.01474 -0.40353609 -0.16662969 -0.65780464 -0.38617394 -395.01474 0 845300 -395.01474 -395.01474 -0.19531247 -0.05122141 -0.30881407 -0.22590193 -395.01474 0 845400 -395.01474 -395.01474 0.09409761 0.25380205 0.121652 -0.093161224 -395.01474 0 845500 -395.01474 -395.01474 0.027651876 -0.0017087511 0.057023557 0.027640822 -395.01474 0 845600 -395.01474 -395.01474 0.0086736716 0.002120968 0.013383771 0.010516276 -395.01474 0 845700 -395.01474 -395.01474 0.021784001 0.019122254 0.021164176 0.025065573 -395.01474 0 845800 -395.01474 -395.01474 0.00025984677 0.0010557478 -0.0017751382 0.0014989308 -395.01474 0 845900 -395.01474 -395.01474 2.423821e-05 2.5263732e-05 3.28688e-05 1.4582098e-05 -395.01474 0 846000 -395.01474 -395.01474 1.9942253e-07 -2.3438982e-06 4.5942707e-06 -1.6521048e-06 -395.01474 0 846100 -395.01474 -395.01474 3.3014086e-08 2.7771879e-08 1.9408576e-08 5.1861804e-08 -395.01474 0 846200 -395.01474 -395.01474 -9.4166906e-10 -3.4681984e-09 -4.8855145e-10 1.1317426e-09 -395.01474 0 846205 -395.01474 -395.01474 -1.497086e-08 -2.1092129e-08 -1.1683843e-08 -1.2136609e-08 -395.01474 0 Loop time of 1.40502 on 1 procs for 1212 steps with 116 atoms 92.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.010680529 -395.014739535 -395.014739535 Force two-norm initial, final = 0.636451 3.25319e-11 Force max component initial, final = 0.590241 2.53328e-11 Final line search alpha, max atom move = 1 2.53328e-11 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2158 | 1.2158 | 1.2158 | 0.0 | 86.53 Neigh | 0.041741 | 0.041741 | 0.041741 | 0.0 | 2.97 Comm | 0.036074 | 0.036074 | 0.036074 | 0.0 | 2.57 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.09 Other | | 0.1098 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 846205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846205 -395.08899 -395.08899 -66.150995 217.68894 -28.998059 -387.14387 -395.08899 0 846300 -395.09129 -395.09129 7.5546235 8.1893418 1.8085987 12.66593 -395.09129 0 846400 -395.09131 -395.09131 -0.38350563 -0.60755556 -0.72159595 0.17863462 -395.09131 0 846500 -395.09131 -395.09131 0.079950328 0.022836595 -0.017801614 0.234816 -395.09131 0 846600 -395.09131 -395.09131 -0.0081152156 -0.03599246 -0.09518884 0.10683565 -395.09131 0 846700 -395.09131 -395.09131 0.020552505 0.027088136 0.017907594 0.016661785 -395.09131 0 846800 -395.09131 -395.09131 0.052734824 0.026640966 0.033195319 0.098368188 -395.09131 0 846900 -395.09131 -395.09131 0.044336697 0.012267227 0.058160021 0.062582842 -395.09131 0 847000 -395.09131 -395.09131 0.015239188 -0.075041199 0.12434081 -0.0035820495 -395.09131 0 847039 -395.09131 -395.09131 0.006735395 -0.017447132 0.030442312 0.0072110048 -395.09131 0 Loop time of 1.11641 on 1 procs for 834 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.088994079 -395.091313643 -395.091313643 Force two-norm initial, final = 0.550616 6.38028e-05 Force max component initial, final = 0.465131 3.65732e-05 Final line search alpha, max atom move = 1 3.65732e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92646 | 0.92646 | 0.92646 | 0.0 | 82.99 Neigh | 0.082107 | 0.082107 | 0.082107 | 0.0 | 7.35 Comm | 0.023938 | 0.023938 | 0.023938 | 0.0 | 2.14 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00083804 | 0.00083804 | 0.00083804 | 0.0 | 0.08 Other | | 0.0829 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 847039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847039 -395.15944 -395.15944 -83.919874 87.144344 -3.3125839 -335.59138 -395.15944 0 847100 -395.16106 -395.16106 -11.135258 22.100639 -29.837173 -25.66924 -395.16106 0 847200 -395.1611 -395.1611 -0.13029506 -0.17125997 -0.24570877 0.026083556 -395.1611 0 847300 -395.1611 -395.1611 -0.33661703 -0.23435567 -0.56416912 -0.21132629 -395.1611 0 847400 -395.1611 -395.1611 -1.1873707 -1.3421978 -0.78275719 -1.4371572 -395.1611 0 847500 -395.1611 -395.1611 -0.029220439 -0.066539681 0.055175351 -0.076296987 -395.1611 0 847600 -395.1611 -395.1611 -0.094030476 -0.081313637 -0.16979826 -0.030979533 -395.1611 0 847661 -395.1611 -395.1611 0.023395604 -0.0054650612 -0.0033126031 0.078964477 -395.1611 0 Loop time of 0.674286 on 1 procs for 622 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159442514 -395.161104081 -395.161104081 Force two-norm initial, final = 0.431856 0.000101742 Force max component initial, final = 0.403148 9.48819e-05 Final line search alpha, max atom move = 1 9.48819e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56807 | 0.56807 | 0.56807 | 0.0 | 84.25 Neigh | 0.030586 | 0.030586 | 0.030586 | 0.0 | 4.54 Comm | 0.019258 | 0.019258 | 0.019258 | 0.0 | 2.86 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.10 Other | | 0.05556 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 847661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847661 -395.22033 -395.22033 -143.3821 -107.19085 16.920133 -339.87557 -395.22033 0 847700 -395.22196 -395.22196 -7.2591361 6.1251812 -12.681212 -15.221377 -395.22196 0 847800 -395.22208 -395.22208 -0.54563346 -1.5728276 -2.0677819 2.0037091 -395.22208 0 847900 -395.22208 -395.22208 -0.048850894 0.042472377 -0.020687009 -0.16833805 -395.22208 0 848000 -395.22208 -395.22208 -0.037289497 -0.040976768 -0.012208884 -0.058682838 -395.22208 0 848100 -395.22208 -395.22208 0.0041404592 -0.0031873187 -0.0025228319 0.018131528 -395.22208 0 848200 -395.22208 -395.22208 0.00070969659 -0.0008595764 0.00055716605 0.0024315001 -395.22208 0 848300 -395.22208 -395.22208 0.00016189723 0.00026383678 0.00037790958 -0.00015605468 -395.22208 0 848400 -395.22208 -395.22208 7.6050821e-05 7.3924165e-05 7.7352437e-05 7.6875861e-05 -395.22208 0 848500 -395.22208 -395.22208 -4.4615859e-10 1.7969613e-09 1.4157164e-09 -4.5511535e-09 -395.22208 0 848600 -395.22208 -395.22208 1.0242417e-08 7.3006527e-09 1.2941519e-08 1.0485079e-08 -395.22208 0 848662 -395.22208 -395.22208 -1.132746e-09 -1.0462773e-11 -6.7137617e-10 -2.7163989e-09 -395.22208 0 Loop time of 1.62866 on 1 procs for 1001 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.220334886 -395.22208052 -395.22208052 Force two-norm initial, final = 0.443585 3.56477e-12 Force max component initial, final = 0.408239 3.26315e-12 Final line search alpha, max atom move = 1 3.26315e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 86.42 Neigh | 0.063493 | 0.063493 | 0.063493 | 0.0 | 3.90 Comm | 0.029943 | 0.029943 | 0.029943 | 0.0 | 1.84 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.0010879 | 0.0010879 | 0.0010879 | 0.0 | 0.07 Other | | 0.1263 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 848662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848662 -395.27242 -395.27242 -174.31709 -225.6412 33.392493 -330.70257 -395.27242 0 848700 -395.274 -395.274 -8.4404882 -37.806575 5.4718741 7.013236 -395.274 0 848800 -395.27413 -395.27413 -0.95338289 -0.52227807 -1.313158 -1.0247126 -395.27413 0 848900 -395.27413 -395.27413 -0.19939539 -0.59691518 0.34373973 -0.34501073 -395.27413 0 849000 -395.27413 -395.27413 -0.48649192 -0.53430815 -0.9099093 -0.01525831 -395.27413 0 849100 -395.27413 -395.27413 -0.13452932 -0.11531998 -0.1163706 -0.17189739 -395.27413 0 849200 -395.27413 -395.27413 -0.00048748145 0.0021324364 -0.0032054611 -0.00038941959 -395.27413 0 849300 -395.27413 -395.27413 -0.0049532104 -0.0073663839 -0.004337751 -0.0031554963 -395.27413 0 849400 -395.27413 -395.27413 -0.00012768678 -0.00030454265 0.00010812208 -0.00018663978 -395.27413 0 849500 -395.27413 -395.27413 -7.8931992e-09 -7.452946e-09 -9.8648568e-09 -6.361795e-09 -395.27413 0 849504 -395.27413 -395.27413 -3.5905215e-09 -3.6477035e-08 1.4745212e-08 1.0960258e-08 -395.27413 0 Loop time of 1.77436 on 1 procs for 842 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272419051 -395.27412669 -395.27412669 Force two-norm initial, final = 0.494537 5.76865e-11 Force max component initial, final = 0.397136 4.38016e-11 Final line search alpha, max atom move = 1 4.38016e-11 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 80.31 Neigh | 0.044081 | 0.044081 | 0.044081 | 0.0 | 2.48 Comm | 0.036617 | 0.036617 | 0.036617 | 0.0 | 2.06 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.05 Other | | 0.2677 | | | 15.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 849504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849504 -395.31473 -395.31473 -180.96471 -285.03229 32.982591 -290.84443 -395.31473 0 849600 -395.31598 -395.31598 -5.2688694 -5.4152125 -8.947914 -1.4434817 -395.31598 0 849700 -395.316 -395.316 0.68732517 0.44800372 0.60542757 1.0085442 -395.316 0 849800 -395.316 -395.316 1.398271 0.66619596 -0.64004457 4.1686615 -395.316 0 849900 -395.316 -395.316 -0.014660279 -0.037074809 0.021432816 -0.028338844 -395.316 0 850000 -395.316 -395.316 -0.058984941 -0.045839359 -0.083218963 -0.047896501 -395.316 0 850100 -395.316 -395.316 -9.3164034e-05 -8.328825e-05 -0.00012844315 -6.77607e-05 -395.316 0 850200 -395.316 -395.316 -4.8382353e-06 -2.9861466e-05 9.0864131e-07 1.4438118e-05 -395.316 0 850300 -395.316 -395.316 1.4891903e-07 1.9886242e-07 2.6142938e-07 -1.3534723e-08 -395.316 0 850371 -395.316 -395.316 3.4017895e-09 7.6419366e-09 -4.2433034e-10 2.9877623e-09 -395.316 0 Loop time of 1.773 on 1 procs for 867 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.314725114 -395.315997364 -395.315997364 Force two-norm initial, final = 0.498824 1.00773e-11 Force max component initial, final = 0.349181 9.17464e-12 Final line search alpha, max atom move = 1 9.17464e-12 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 84.04 Neigh | 0.069128 | 0.069128 | 0.069128 | 0.0 | 3.90 Comm | 0.053392 | 0.053392 | 0.053392 | 0.0 | 3.01 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.00083065 | 0.00083065 | 0.00083065 | 0.0 | 0.05 Other | | 0.1594 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850371 -395.34307 -395.34307 -144.70174 -289.11876 40.125941 -185.1124 -395.34307 0 850400 -395.3435 -395.3435 -30.96813 -50.251411 -20.790519 -21.862461 -395.3435 0 850500 -395.34354 -395.34354 -0.55346094 -0.33210061 0.4009115 -1.7291937 -395.34354 0 850600 -395.34355 -395.34355 0.92652337 1.4531946 1.3663049 -0.039929343 -395.34355 0 850700 -395.34355 -395.34355 0.44401694 0.94702869 0.82565433 -0.44063219 -395.34355 0 850800 -395.34355 -395.34355 -0.4017238 0.103016 0.054580374 -1.3627678 -395.34355 0 850900 -395.34355 -395.34355 0.0058144269 0.035959987 -0.014942665 -0.0035740416 -395.34355 0 851000 -395.34355 -395.34355 0.0063724326 0.0034273685 -0.011974528 0.027664458 -395.34355 0 851100 -395.34355 -395.34355 -0.014466846 -0.018423899 -0.0099844284 -0.01499221 -395.34355 0 851200 -395.34355 -395.34355 3.4245381e-06 -9.4199423e-06 3.1536702e-05 -1.1843145e-05 -395.34355 0 851300 -395.34355 -395.34355 1.0346141e-06 2.5598655e-06 8.8715117e-07 -3.4317428e-07 -395.34355 0 851400 -395.34355 -395.34355 1.6696525e-08 3.6348957e-08 6.3060249e-09 7.434593e-09 -395.34355 0 851460 -395.34355 -395.34355 5.6315801e-09 7.2371739e-09 3.0664717e-09 6.5910947e-09 -395.34355 0 Loop time of 1.5039 on 1 procs for 1089 steps with 116 atoms 75.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.343074861 -395.343546275 -395.343546275 Force two-norm initial, final = 0.41812 1.33523e-11 Force max component initial, final = 0.347019 8.68757e-12 Final line search alpha, max atom move = 1 8.68757e-12 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2948 | 1.2948 | 1.2948 | 0.0 | 86.10 Neigh | 0.030045 | 0.030045 | 0.030045 | 0.0 | 2.00 Comm | 0.041553 | 0.041553 | 0.041553 | 0.0 | 2.76 Output | 0.00022435 | 0.00022435 | 0.00022435 | 0.0 | 0.01 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.08 Other | | 0.1361 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 851460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851460 -395.35222 -395.35222 -23.784708 -158.52684 80.801874 6.3708375 -395.35222 0 851500 -395.35232 -395.35232 -0.45896019 0.26795203 -1.3909621 -0.25387052 -395.35232 0 851600 -395.35232 -395.35232 -0.050605193 -0.01082723 0.34239887 -0.48338722 -395.35232 0 851700 -395.35232 -395.35232 0.21987431 0.48436727 0.20503361 -0.029777943 -395.35232 0 851800 -395.35232 -395.35232 0.085457919 0.050326495 0.22460229 -0.018555025 -395.35232 0 851900 -395.35232 -395.35232 0.10823949 0.043906406 0.045163896 0.23564818 -395.35232 0 852000 -395.35232 -395.35232 0.23064932 0.26905963 0.25883229 0.16405604 -395.35232 0 852100 -395.35232 -395.35232 0.019452418 0.023022673 0.022195653 0.013138929 -395.35232 0 852200 -395.35232 -395.35232 -0.0031704083 0.010348437 -0.013715552 -0.0061441106 -395.35232 0 852300 -395.35232 -395.35232 -0.00070694382 -0.0004290606 -0.00016534789 -0.001526423 -395.35232 0 852400 -395.35232 -395.35232 -2.4840327e-05 -2.8730605e-05 -1.9002994e-05 -2.6787383e-05 -395.35232 0 852500 -395.35232 -395.35232 -1.1592978e-05 -1.1628401e-05 -1.2623079e-05 -1.0527456e-05 -395.35232 0 852600 -395.35232 -395.35232 3.3193863e-10 -2.0273285e-09 -1.9454045e-09 4.9685488e-09 -395.35232 0 852604 -395.35232 -395.35232 -5.7815573e-09 -4.5497251e-10 -5.2054506e-09 -1.1684249e-08 -395.35232 0 Loop time of 1.47726 on 1 procs for 1144 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.352220104 -395.352322006 -395.352322006 Force two-norm initial, final = 0.215339 1.63488e-11 Force max component initial, final = 0.190236 1.40205e-11 Final line search alpha, max atom move = 1 1.40205e-11 Iterations, force evaluations = 1144 2288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3041 | 1.3041 | 1.3041 | 0.0 | 88.28 Neigh | 0.0066903 | 0.0066903 | 0.0066903 | 0.0 | 0.45 Comm | 0.043002 | 0.043002 | 0.043002 | 0.0 | 2.91 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0011566 | 0.0011566 | 0.0011566 | 0.0 | 0.08 Other | | 0.1221 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 852604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852604 -395.34066 -395.34066 91.594555 -3.0088449 115.42415 162.36836 -395.34066 0 852700 -395.3411 -395.3411 1.23013 7.6896287 -4.7977107 0.79847206 -395.3411 0 852800 -395.3411 -395.3411 0.4682687 0.054324932 0.8541424 0.49633878 -395.3411 0 852900 -395.3411 -395.3411 0.44105792 0.17926223 0.58402189 0.55988964 -395.3411 0 853000 -395.3411 -395.3411 -0.014545738 -0.056362092 0.28711806 -0.27439318 -395.3411 0 853100 -395.3411 -395.3411 0.086296392 0.063799215 0.11457676 0.0805132 -395.3411 0 853200 -395.3411 -395.3411 0.034331314 0.051408937 -0.017787074 0.06937208 -395.3411 0 853300 -395.3411 -395.3411 0.017852009 0.013349894 0.0030157385 0.037190393 -395.3411 0 853400 -395.3411 -395.3411 0.010235239 -0.011377101 0.014809779 0.02727304 -395.3411 0 853450 -395.3411 -395.3411 0.0041771042 0.0043645146 0.0010689697 0.0070978282 -395.3411 0 Loop time of 1.17317 on 1 procs for 846 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.340660148 -395.341102967 -395.341102967 Force two-norm initial, final = 0.248496 1.26443e-05 Force max component initial, final = 0.19484 8.51721e-06 Final line search alpha, max atom move = 1 8.51721e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0499 | 1.0499 | 1.0499 | 0.0 | 89.49 Neigh | 0.030571 | 0.030571 | 0.030571 | 0.0 | 2.61 Comm | 0.02246 | 0.02246 | 0.02246 | 0.0 | 1.91 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00081372 | 0.00081372 | 0.00081372 | 0.0 | 0.07 Other | | 0.06929 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 853450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853450 -395.30991 -395.30991 134.75733 54.156806 115.7148 234.40038 -395.30991 0 853500 -395.31059 -395.31059 1.0026379 -7.482329 8.8187045 1.671538 -395.31059 0 853600 -395.31062 -395.31062 -2.5742053 -2.8744771 -1.1396595 -3.7084794 -395.31062 0 853700 -395.31062 -395.31062 -0.28227112 -0.080435649 -0.44238348 -0.32399423 -395.31062 0 853800 -395.31062 -395.31062 -0.18195771 0.0032918199 -0.35298133 -0.19618363 -395.31062 0 853900 -395.31062 -395.31062 0.0020938684 0.007106574 -0.00067269141 -0.00015227752 -395.31062 0 854000 -395.31062 -395.31062 0.003615829 0.007408341 -0.00084170502 0.004280851 -395.31062 0 854100 -395.31062 -395.31062 0.0034239569 0.0056828479 0.001396995 0.003192028 -395.31062 0 854200 -395.31062 -395.31062 -0.00014175796 -0.00013368906 -0.0001360102 -0.00015557462 -395.31062 0 854300 -395.31062 -395.31062 -2.854918e-08 -6.0710403e-08 -3.1330453e-08 6.3933145e-09 -395.31062 0 854400 -395.31062 -395.31062 5.5525195e-08 6.6427048e-08 -1.1626069e-09 1.0131114e-07 -395.31062 0 854434 -395.31062 -395.31062 6.8244392e-10 5.0800254e-09 3.9362779e-09 -6.9689715e-09 -395.31062 0 Loop time of 1.70489 on 1 procs for 984 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.309910946 -395.310616575 -395.310616575 Force two-norm initial, final = 0.331235 1.28947e-11 Force max component initial, final = 0.281306 8.3635e-12 Final line search alpha, max atom move = 1 8.3635e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5397 | 1.5397 | 1.5397 | 0.0 | 90.31 Neigh | 0.010822 | 0.010822 | 0.010822 | 0.0 | 0.63 Comm | 0.042668 | 0.042668 | 0.042668 | 0.0 | 2.50 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.06 Other | | 0.1104 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 854434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854434 -395.26344 -395.26344 165.3553 88.248918 100.24144 307.57555 -395.26344 0 854500 -395.26454 -395.26454 -3.6469966 -3.8552492 -8.6723362 1.5865955 -395.26454 0 854600 -395.26456 -395.26456 0.30457118 0.030637193 0.38473363 0.49834273 -395.26456 0 854700 -395.26456 -395.26456 0.35800687 0.24170018 0.2233574 0.60896302 -395.26456 0 854800 -395.26456 -395.26456 -3.9597641 -3.6572892 -4.4164457 -3.8055572 -395.26456 0 854900 -395.26456 -395.26456 0.1924456 -0.024985296 0.34401396 0.25830814 -395.26456 0 855000 -395.26456 -395.26456 0.22416546 0.24309039 0.43395878 -0.0045527864 -395.26456 0 855100 -395.26456 -395.26456 0.0077214162 0.40086671 -0.25101539 -0.12668707 -395.26456 0 855200 -395.26456 -395.26456 -0.076933641 0.021928991 -0.15633662 -0.096393291 -395.26456 0 855300 -395.26456 -395.26456 0.030966049 0.11953496 -0.021774981 -0.0048618292 -395.26456 0 855400 -395.26456 -395.26456 0.022395594 -0.022454975 0.07947457 0.010167187 -395.26456 0 855500 -395.26456 -395.26456 0.022858562 -0.026744479 -0.075866033 0.1711862 -395.26456 0 855600 -395.26456 -395.26456 -0.019102422 0.020740912 -0.018663323 -0.059384857 -395.26456 0 855700 -395.26456 -395.26456 -0.0063517112 -0.022010967 0.0024276327 0.00052820035 -395.26456 0 855800 -395.26456 -395.26456 -0.0079181123 -0.0004152108 -0.019901121 -0.0034380052 -395.26456 0 855900 -395.26456 -395.26456 -1.0317773e-05 -1.4540616e-06 9.4169638e-06 -3.8916223e-05 -395.26456 0 856000 -395.26456 -395.26456 -3.1482111e-06 -9.252721e-06 -5.7763498e-06 5.5844375e-06 -395.26456 0 856100 -395.26456 -395.26456 5.7334934e-09 2.7244279e-08 -4.7285262e-08 3.7241463e-08 -395.26456 0 856110 -395.26456 -395.26456 1.2378773e-07 1.1451611e-07 1.4373329e-07 1.1311378e-07 -395.26456 0 Loop time of 1.97744 on 1 procs for 1676 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.263439658 -395.264563279 -395.264563279 Force two-norm initial, final = 0.414877 2.59293e-10 Force max component initial, final = 0.36918 1.72559e-10 Final line search alpha, max atom move = 1 1.72559e-10 Iterations, force evaluations = 1676 3352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7121 | 1.7121 | 1.7121 | 0.0 | 86.58 Neigh | 0.052792 | 0.052792 | 0.052792 | 0.0 | 2.67 Comm | 0.054989 | 0.054989 | 0.054989 | 0.0 | 2.78 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.02 Modify | 0.0019035 | 0.0019035 | 0.0019035 | 0.0 | 0.10 Other | | 0.1553 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 856110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856110 -395.21006 -395.21006 205.96885 140.97763 78.132646 398.79626 -395.21006 0 856200 -395.21192 -395.21192 4.6758594 4.6706857 5.2817902 4.0751022 -395.21192 0 856300 -395.21196 -395.21196 -0.2993423 -0.47280681 0.1167924 -0.5420125 -395.21196 0 856400 -395.21196 -395.21196 -0.39264083 -0.19102389 -0.626222 -0.36067659 -395.21196 0 856500 -395.21196 -395.21196 0.012557719 0.016013147 0.010978108 0.010681901 -395.21196 0 856600 -395.21196 -395.21196 0.0012761708 -0.0019509136 -0.0022912145 0.0080706405 -395.21196 0 856700 -395.21196 -395.21196 0.00086158449 -0.00049051018 0.00088460115 0.0021906625 -395.21196 0 856782 -395.21196 -395.21196 0.0040835205 0.0035158128 0.00040977994 0.0083249686 -395.21196 0 Loop time of 0.825679 on 1 procs for 672 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.210057537 -395.21196447 -395.21196447 Force two-norm initial, final = 0.53144 1.09993e-05 Force max component initial, final = 0.478766 9.99402e-06 Final line search alpha, max atom move = 1 9.99402e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68555 | 0.68555 | 0.68555 | 0.0 | 83.03 Neigh | 0.052142 | 0.052142 | 0.052142 | 0.0 | 6.32 Comm | 0.028434 | 0.028434 | 0.028434 | 0.0 | 3.44 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.09 Other | | 0.05873 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 856782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856782 -395.15924 -395.15924 163.98736 108.5771 44.560031 338.82494 -395.15924 0 856800 -395.16037 -395.16037 30.947733 41.471474 20.408409 30.963316 -395.16037 0 856900 -395.16053 -395.16053 3.4299937 -0.35982244 -0.081995295 10.731799 -395.16053 0 857000 -395.16054 -395.16054 -0.077211511 -0.018211417 -0.10491614 -0.10850697 -395.16054 0 857100 -395.16054 -395.16054 0.29512486 0.35735862 0.3208029 0.20721305 -395.16054 0 857200 -395.16054 -395.16054 0.0014900744 -0.001090277 0.0078753549 -0.0023148546 -395.16054 0 857300 -395.16054 -395.16054 -0.0087899275 0.005707253 -0.016200081 -0.015876954 -395.16054 0 857400 -395.16054 -395.16054 -0.00012728278 -0.00044970793 1.9783998e-05 4.8075581e-05 -395.16054 0 857500 -395.16054 -395.16054 -1.5481896e-07 6.8503659e-09 1.0499198e-06 -1.521227e-06 -395.16054 0 857600 -395.16054 -395.16054 6.2161961e-09 4.4311986e-09 1.2454177e-08 1.7632126e-09 -395.16054 0 857700 -395.16054 -395.16054 2.5458392e-10 7.5340528e-10 7.1097693e-10 -7.0063044e-10 -395.16054 0 857733 -395.16054 -395.16054 -1.129607e-09 -1.1490702e-09 -1.9171218e-09 -3.2262907e-10 -395.16054 0 Loop time of 1.13903 on 1 procs for 951 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159237863 -395.160538862 -395.160538862 Force two-norm initial, final = 0.442609 2.80125e-12 Force max component initial, final = 0.406877 2.30295e-12 Final line search alpha, max atom move = 1 2.30295e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96833 | 0.96833 | 0.96833 | 0.0 | 85.01 Neigh | 0.032962 | 0.032962 | 0.032962 | 0.0 | 2.89 Comm | 0.028303 | 0.028303 | 0.028303 | 0.0 | 2.48 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010598 | 0.0010598 | 0.0010598 | 0.0 | 0.09 Other | | 0.1082 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 857733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857733 -395.11157 -395.11157 89.38874 31.036591 6.9766703 230.15296 -395.11157 0 857800 -395.11208 -395.11208 4.3682935 11.632346 -6.5870509 8.0595857 -395.11208 0 857900 -395.11209 -395.11209 -0.13527346 -0.51781455 0.38399017 -0.271996 -395.11209 0 858000 -395.11209 -395.11209 0.066100597 0.052478393 -0.05074536 0.19656876 -395.11209 0 858100 -395.11209 -395.11209 -0.31082384 -0.26060522 -0.46454228 -0.207324 -395.11209 0 858200 -395.11209 -395.11209 0.015893522 0.011112182 0.011353484 0.025214899 -395.11209 0 858300 -395.11209 -395.11209 0.00021572187 0.00066596915 -0.00023212058 0.00021331702 -395.11209 0 858400 -395.11209 -395.11209 2.3283741e-05 4.0691769e-05 3.7795353e-05 -8.6358973e-06 -395.11209 0 858500 -395.11209 -395.11209 -8.2521313e-08 -2.5880256e-07 6.7115598e-07 -6.5991736e-07 -395.11209 0 858600 -395.11209 -395.11209 3.4020137e-09 -1.18705e-08 1.0366291e-08 1.171025e-08 -395.11209 0 858690 -395.11209 -395.11209 9.4036202e-09 4.7577506e-09 2.2179124e-08 1.2739856e-09 -395.11209 0 Loop time of 1.11732 on 1 procs for 957 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111568991 -395.112094653 -395.112094653 Force two-norm initial, final = 0.285746 2.74647e-11 Force max component initial, final = 0.276437 2.66453e-11 Final line search alpha, max atom move = 1 2.66453e-11 Iterations, force evaluations = 957 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96057 | 0.96057 | 0.96057 | 0.0 | 85.97 Neigh | 0.031626 | 0.031626 | 0.031626 | 0.0 | 2.83 Comm | 0.028282 | 0.028282 | 0.028282 | 0.0 | 2.53 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.09 Other | | 0.09567 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 858690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858690 -395.06964 -395.06964 49.463162 -9.0027574 -16.029091 173.42133 -395.06964 0 858700 -395.06981 -395.06981 -25.509084 -31.402944 -36.550786 -8.5735207 -395.06981 0 858800 -395.06989 -395.06989 0.062483471 0.83637663 -0.36740579 -0.28152042 -395.06989 0 858900 -395.06989 -395.06989 -0.49274515 -0.42241973 -0.17147014 -0.88434559 -395.06989 0 859000 -395.06989 -395.06989 0.025845819 0.048843333 0.020315349 0.0083787743 -395.06989 0 859100 -395.06989 -395.06989 0.0071766906 0.0055871307 0.0095793719 0.0063635691 -395.06989 0 859200 -395.06989 -395.06989 0.0066432625 0.014253563 -0.0027579952 0.0084342203 -395.06989 0 859300 -395.06989 -395.06989 0.0049047116 0.012458566 0.0047142851 -0.0024587163 -395.06989 0 859400 -395.06989 -395.06989 6.3078121e-05 0.0025647108 -0.0025876421 0.00021216563 -395.06989 0 859500 -395.06989 -395.06989 3.1224612e-06 2.2994277e-06 2.3444602e-06 4.7234959e-06 -395.06989 0 859600 -395.06989 -395.06989 -1.2655456e-08 9.0935363e-08 -5.2204254e-08 -7.6697477e-08 -395.06989 0 859685 -395.06989 -395.06989 3.0733561e-08 3.1636837e-08 1.9660885e-08 4.0902962e-08 -395.06989 0 Loop time of 1.12403 on 1 procs for 995 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 = -395.069644658 -395.069893844 -395.069893844 Force two-norm initial, final = 0.212837 6.82334e-11 Force max component initial, final = 0.208321 4.91289e-11 Final line search alpha, max atom move = 1 4.91289e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97793 | 0.97793 | 0.97793 | 0.0 | 87.00 Neigh | 0.01976 | 0.01976 | 0.01976 | 0.0 | 1.76 Comm | 0.029252 | 0.029252 | 0.029252 | 0.0 | 2.60 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.02 Modify | 0.0011032 | 0.0011032 | 0.0011032 | 0.0 | 0.10 Other | | 0.09575 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 46 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 : 859685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859685 -395.03768 -395.03768 38.91721 -15.054015 -14.163126 145.96877 -395.03768 0 859700 -395.03779 -395.03779 -2.7993369 -4.7415848 -2.7720137 -0.88441214 -395.03779 0 859800 -395.03782 -395.03782 0.37250096 0.68810795 0.023927144 0.40546778 -395.03782 0 859900 -395.03782 -395.03782 1.2707437 1.5687939 1.7357952 0.50764205 -395.03782 0 860000 -395.03782 -395.03782 0.79045376 0.70428391 0.42696359 1.2401138 -395.03782 0 860100 -395.03782 -395.03782 -0.16328641 -1.0747946 0.3432322 0.24170313 -395.03782 0 860200 -395.03782 -395.03782 0.027993622 -0.013383357 0.059993674 0.03737055 -395.03782 0 860300 -395.03782 -395.03782 0.022822458 -0.02442673 0.088445614 0.0044484884 -395.03782 0 860400 -395.03782 -395.03782 0.038653732 0.036618826 0.049275058 0.030067313 -395.03782 0 860500 -395.03782 -395.03782 -0.0091347809 -0.009428588 -0.0080767047 -0.00989905 -395.03782 0 860600 -395.03782 -395.03782 2.1234162e-07 1.2148422e-05 -1.5315782e-05 3.8043851e-06 -395.03782 0 860700 -395.03782 -395.03782 -3.7271087e-09 -1.2300547e-07 1.462428e-07 -3.4418661e-08 -395.03782 0 860800 -395.03782 -395.03782 1.0051676e-07 1.2327165e-07 4.8448698e-08 1.2982992e-07 -395.03782 0 860862 -395.03782 -395.03782 -5.4841568e-10 -6.4054118e-10 -5.3036959e-11 -9.516689e-10 -395.03782 0 Loop time of 1.45674 on 1 procs for 1177 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.037682015 -395.037824372 -395.037824372 Force two-norm initial, final = 0.178686 2.20731e-12 Force max component initial, final = 0.175356 1.14315e-12 Final line search alpha, max atom move = 1 1.14315e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2953 | 1.2953 | 1.2953 | 0.0 | 88.91 Neigh | 0.020272 | 0.020272 | 0.020272 | 0.0 | 1.39 Comm | 0.033473 | 0.033473 | 0.033473 | 0.0 | 2.30 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0012515 | 0.0012515 | 0.0012515 | 0.0 | 0.09 Other | | 0.1062 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 44 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 : 860862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860862 -395.01855 -395.01855 50.575321 3.1982569 13.566439 134.96127 -395.01855 0 860900 -395.01864 -395.01864 -7.2896216 -14.043981 -17.627767 9.802884 -395.01864 0 861000 -395.01866 -395.01866 -0.10407833 -0.40086334 0.11632181 -0.027693448 -395.01866 0 861100 -395.01866 -395.01866 0.20867638 0.10391594 0.15737605 0.36473714 -395.01866 0 861200 -395.01866 -395.01866 0.0020108302 0.024199335 0.008388799 -0.026555644 -395.01866 0 861300 -395.01866 -395.01866 -0.0007642325 -0.0048201695 0.0029661099 -0.00043863781 -395.01866 0 861400 -395.01866 -395.01866 -0.0041077945 -0.00071387502 -0.0052922692 -0.0063172391 -395.01866 0 861500 -395.01866 -395.01866 -3.1428329e-05 -0.00012140151 0.00051526542 -0.0004881489 -395.01866 0 861600 -395.01866 -395.01866 2.3682043e-06 2.7811314e-06 2.6367281e-06 1.6867533e-06 -395.01866 0 861681 -395.01866 -395.01866 1.1586358e-08 7.4429928e-09 1.1221801e-08 1.6094281e-08 -395.01866 0 Loop time of 0.915943 on 1 procs for 819 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.018551968 -395.018655775 -395.018655775 Force two-norm initial, final = 0.163877 2.74484e-11 Force max component initial, final = 0.162142 1.93344e-11 Final line search alpha, max atom move = 1 1.93344e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77744 | 0.77744 | 0.77744 | 0.0 | 84.88 Neigh | 0.025343 | 0.025343 | 0.025343 | 0.0 | 2.77 Comm | 0.0244 | 0.0244 | 0.0244 | 0.0 | 2.66 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00090361 | 0.00090361 | 0.00090361 | 0.0 | 0.10 Other | | 0.08768 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 50 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 : 861681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861681 -395.01364 -395.01364 58.802863 19.566006 41.852068 114.99052 -395.01364 0 861700 -395.01369 -395.01369 -1.8439551 -4.2156717 -1.1537849 -0.16240877 -395.01369 0 861800 -395.01371 -395.01371 0.071140196 -0.79877597 2.9565523 -1.9443558 -395.01371 0 861900 -395.01371 -395.01371 0.056191179 0.26224457 -0.61447163 0.5208006 -395.01371 0 862000 -395.01371 -395.01371 -0.26014602 -0.32288389 -0.24666252 -0.21089164 -395.01371 0 862100 -395.01371 -395.01371 0.0031444517 0.042815332 -0.010819226 -0.022562752 -395.01371 0 862200 -395.01371 -395.01371 -0.0039593687 -0.0076423106 -0.0051667774 0.00093098196 -395.01371 0 862300 -395.01371 -395.01371 0.00071358453 0.00083123348 0.00083581387 0.00047370623 -395.01371 0 862400 -395.01371 -395.01371 -1.5789279e-06 3.3459109e-06 7.6136822e-07 -8.8440626e-06 -395.01371 0 862500 -395.01371 -395.01371 -3.0829294e-08 2.7588884e-08 -5.0773466e-08 -6.93033e-08 -395.01371 0 862520 -395.01371 -395.01371 -2.619073e-09 -6.3366319e-09 1.9810255e-09 -3.5016125e-09 -395.01371 0 Loop time of 1.00399 on 1 procs for 839 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.01364197 -395.013710426 -395.013710426 Force two-norm initial, final = 0.149521 2.35821e-11 Force max component initial, final = 0.13816 7.61421e-12 Final line search alpha, max atom move = 1 7.61421e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87763 | 0.87763 | 0.87763 | 0.0 | 87.41 Neigh | 0.020844 | 0.020844 | 0.020844 | 0.0 | 2.08 Comm | 0.023822 | 0.023822 | 0.023822 | 0.0 | 2.37 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.09 Other | | 0.08062 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 28 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 : 862520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862520 -395.02226 -395.02226 34.158022 3.3046268 41.873308 57.296132 -395.02226 0 862600 -395.02231 -395.02231 -0.071219541 0.3708823 -0.076256751 -0.50828417 -395.02231 0 862700 -395.02231 -395.02231 0.24191611 0.29937073 -0.18388182 0.61025941 -395.02231 0 862800 -395.02231 -395.02231 0.11965591 -0.27906656 0.17502208 0.4630122 -395.02231 0 862900 -395.02231 -395.02231 0.28254772 0.47629521 0.08029057 0.29105738 -395.02231 0 863000 -395.02231 -395.02231 0.17395956 0.31862032 -0.14412867 0.34738704 -395.02231 0 863100 -395.02231 -395.02231 0.04120183 0.11326073 0.029862187 -0.019517429 -395.02231 0 863200 -395.02231 -395.02231 0.069472686 0.041840766 0.04132504 0.12525225 -395.02231 0 863221 -395.02231 -395.02231 -0.07319147 -0.0075668908 -0.084070883 -0.12793664 -395.02231 0 Loop time of 0.943282 on 1 procs for 701 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.022264668 -395.022313049 -395.022313049 Force two-norm initial, final = 0.0880525 0.000232515 Force max component initial, final = 0.0688467 0.000153726 Final line search alpha, max atom move = 1 0.000153726 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79268 | 0.79268 | 0.79268 | 0.0 | 84.03 Neigh | 0.0098445 | 0.0098445 | 0.0098445 | 0.0 | 1.04 Comm | 0.019347 | 0.019347 | 0.019347 | 0.0 | 2.05 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.08 Other | | 0.1205 | | | 12.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 863221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863221 -395.0415 -395.0415 -23.053791 -47.578519 14.482911 -36.065766 -395.0415 0 863300 -395.04169 -395.04169 2.177272 0.91953139 2.350512 3.2617728 -395.04169 0 863400 -395.04169 -395.04169 0.50341931 -0.32524926 1.1707254 0.66478181 -395.04169 0 863500 -395.04169 -395.04169 0.58018283 0.70274644 0.39033678 0.64746526 -395.04169 0 863600 -395.04169 -395.04169 -0.621249 -0.57654366 -0.62649657 -0.66070678 -395.04169 0 863700 -395.04169 -395.04169 0.050780747 0.6371041 -0.1458595 -0.33890236 -395.04169 0 863800 -395.04169 -395.04169 -0.12558656 -0.33451621 -0.17203403 0.12979057 -395.04169 0 863900 -395.04169 -395.04169 -0.0332076 -0.056211836 -0.077803164 0.0343922 -395.04169 0 864000 -395.04169 -395.04169 -0.010194071 -0.0091472706 0.00936023 -0.030795172 -395.04169 0 864100 -395.04169 -395.04169 -0.0029836846 -0.0037660831 0.0017969692 -0.0069819399 -395.04169 0 864200 -395.04169 -395.04169 -0.0015009655 -0.0020579462 -0.00098806983 -0.0014568805 -395.04169 0 864300 -395.04169 -395.04169 -0.00011678698 -3.3143298e-05 -0.00028681915 -3.0398504e-05 -395.04169 0 864400 -395.04169 -395.04169 -1.7882167e-06 7.3343906e-07 -3.7347383e-06 -2.3633509e-06 -395.04169 0 864500 -395.04169 -395.04169 -5.8868142e-08 -2.915567e-08 -2.34455e-07 8.7006243e-08 -395.04169 0 864600 -395.04169 -395.04169 -2.3491115e-09 -7.1752567e-09 -5.0985517e-09 5.2264737e-09 -395.04169 0 864639 -395.04169 -395.04169 -6.0888248e-09 -4.6962607e-09 -7.0990076e-09 -6.4712062e-09 -395.04169 0 Loop time of 2.28164 on 1 procs for 1418 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.041497678 -395.041689926 -395.041689926 Force two-norm initial, final = 0.0857186 1.39199e-11 Force max component initial, final = 0.0571724 8.52944e-12 Final line search alpha, max atom move = 1 8.52944e-12 Iterations, force evaluations = 1418 2836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9928 | 1.9928 | 1.9928 | 0.0 | 87.34 Neigh | 0.008462 | 0.008462 | 0.008462 | 0.0 | 0.37 Comm | 0.052754 | 0.052754 | 0.052754 | 0.0 | 2.31 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.01 Modify | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.06 Other | | 0.226 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 864639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864639 -395.06802 -395.06802 -102.26442 -119.59932 -27.819388 -159.37455 -395.06802 0 864700 -395.06878 -395.06878 4.9048657 20.152956 4.2368049 -9.6751635 -395.06878 0 864800 -395.0688 -395.0688 -0.25615625 -0.69409776 -1.2513205 1.1769495 -395.0688 0 864900 -395.0688 -395.0688 -0.13567762 -0.37706263 -0.43170419 0.40173398 -395.0688 0 865000 -395.0688 -395.0688 0.60033032 0.92849662 0.40548822 0.46700611 -395.0688 0 865100 -395.0688 -395.0688 -0.1084623 -0.090426398 0.003054859 -0.23801537 -395.0688 0 865200 -395.0688 -395.0688 0.0074272458 -0.0064498905 0.011691363 0.017040265 -395.0688 0 865300 -395.0688 -395.0688 0.025559685 0.027456279 0.021087459 0.028135316 -395.0688 0 865400 -395.0688 -395.0688 0.00032303727 -0.00067783563 -0.0012961681 0.0029431156 -395.0688 0 865500 -395.0688 -395.0688 9.0721271e-06 4.0159189e-05 -6.8733951e-05 5.5791143e-05 -395.0688 0 865600 -395.0688 -395.0688 5.4535089e-08 2.0301769e-07 -3.6201124e-08 -3.2113017e-09 -395.0688 0 865700 -395.0688 -395.0688 -2.4477116e-09 -2.3851862e-09 -2.9144604e-09 -2.0434882e-09 -395.0688 0 865800 -395.0688 -395.0688 -2.5167093e-10 1.4439209e-10 3.4263948e-10 -1.2420443e-09 -395.0688 0 865822 -395.0688 -395.0688 7.7247637e-11 1.7756553e-09 -4.6008045e-10 -1.0838319e-09 -395.0688 0 Loop time of 1.74988 on 1 procs for 1183 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.068015959 -395.068803322 -395.068803322 Force two-norm initial, final = 0.2537 2.80438e-12 Force max component initial, final = 0.1915 2.13344e-12 Final line search alpha, max atom move = 1 2.13344e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5772 | 1.5772 | 1.5772 | 0.0 | 90.13 Neigh | 0.018413 | 0.018413 | 0.018413 | 0.0 | 1.05 Comm | 0.043352 | 0.043352 | 0.043352 | 0.0 | 2.48 Output | 0.00027037 | 0.00027037 | 0.00027037 | 0.0 | 0.02 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.07 Other | | 0.1095 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 865822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865822 -395.10059 -395.10059 -179.90338 -176.36327 -70.379206 -292.96767 -395.10059 0 865900 -395.10237 -395.10237 -13.177276 -24.996162 -11.141415 -3.3942505 -395.10237 0 866000 -395.10242 -395.10242 3.5694874 6.2362263 5.1341736 -0.6619377 -395.10242 0 866100 -395.10242 -395.10242 -0.47119305 0.42789894 -0.076997471 -1.7644806 -395.10242 0 866200 -395.10242 -395.10242 0.19549798 0.068909898 0.23546975 0.2821143 -395.10242 0 866300 -395.10242 -395.10242 0.010730747 0.0088320363 0.0034022762 0.019957929 -395.10242 0 866400 -395.10242 -395.10242 0.0050616416 -0.021641984 0.025925422 0.010901487 -395.10242 0 866500 -395.10242 -395.10242 5.056008e-05 0.0006566613 -0.00011410575 -0.00039087532 -395.10242 0 866600 -395.10242 -395.10242 2.0696425e-05 0.00019220187 0.00010274015 -0.00023285274 -395.10242 0 866700 -395.10242 -395.10242 2.5032437e-05 0.00024658353 0.00014723293 -0.00031871916 -395.10242 0 866800 -395.10242 -395.10242 1.2805786e-05 3.7134181e-05 3.1785008e-06 -1.8953248e-06 -395.10242 0 866900 -395.10242 -395.10242 7.8338482e-07 1.0295514e-06 4.7497898e-07 8.4562408e-07 -395.10242 0 867000 -395.10242 -395.10242 -1.2419724e-08 -1.4908692e-08 -5.5685807e-09 -1.67819e-08 -395.10242 0 867100 -395.10242 -395.10242 -9.6359892e-09 6.1914704e-09 -2.4841315e-08 -1.0258123e-08 -395.10242 0 867125 -395.10242 -395.10242 1.5069345e-08 2.0335111e-08 6.9555057e-09 1.7917418e-08 -395.10242 0 Loop time of 2.13714 on 1 procs for 1303 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100589842 -395.10241713 -395.10241713 Force two-norm initial, final = 0.434699 3.384e-11 Force max component initial, final = 0.351952 2.4425e-11 Final line search alpha, max atom move = 1 2.4425e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8378 | 1.8378 | 1.8378 | 0.0 | 86.00 Neigh | 0.041606 | 0.041606 | 0.041606 | 0.0 | 1.95 Comm | 0.12304 | 0.12304 | 0.12304 | 0.0 | 5.76 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.01 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.06 Other | | 0.1331 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867125 -395.13551 -395.13551 -159.79752 -114.73951 -103.334 -261.31904 -395.13551 0 867200 -395.13669 -395.13669 3.2521176 5.6472367 6.3609079 -2.2517917 -395.13669 0 867300 -395.13671 -395.13671 -0.79561166 -0.060002522 -1.4243625 -0.90246999 -395.13671 0 867400 -395.13671 -395.13671 0.023502262 0.1326749 0.013127622 -0.075295736 -395.13671 0 867500 -395.13671 -395.13671 0.044372506 0.047241222 0.048228872 0.037647424 -395.13671 0 867600 -395.13671 -395.13671 -0.0019284151 -0.0016198711 -0.0030665611 -0.0010988133 -395.13671 0 867700 -395.13671 -395.13671 -0.0021920541 -0.0028641013 -0.002526997 -0.0011850639 -395.13671 0 867800 -395.13671 -395.13671 -0.0011292761 -0.001536957 -0.00061883971 -0.0012320317 -395.13671 0 867900 -395.13671 -395.13671 -2.0216542e-07 -6.6919505e-06 -1.7486001e-06 7.8340543e-06 -395.13671 0 867970 -395.13671 -395.13671 4.1866862e-07 2.3904288e-07 6.3607053e-07 3.8089247e-07 -395.13671 0 Loop time of 1.35978 on 1 procs for 845 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135510457 -395.136709689 -395.136709689 Force two-norm initial, final = 0.377397 9.72795e-10 Force max component initial, final = 0.313831 7.63693e-10 Final line search alpha, max atom move = 1 7.63693e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 84.99 Neigh | 0.036252 | 0.036252 | 0.036252 | 0.0 | 2.67 Comm | 0.024281 | 0.024281 | 0.024281 | 0.0 | 1.79 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.06 Other | | 0.1426 | | | 10.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 56 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 : 867970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867970 -395.16171 -395.16171 -120.83935 -45.251809 -123.64086 -193.62537 -395.16171 0 868000 -395.16229 -395.16229 6.6170026 0.29780397 -2.8812931 22.434497 -395.16229 0 868100 -395.16233 -395.16233 -2.6657748 0.39129533 -3.6563875 -4.7322324 -395.16233 0 868200 -395.16234 -395.16234 0.11111738 -0.16058014 0.046347539 0.44758474 -395.16234 0 868300 -395.16234 -395.16234 -0.0086691109 -0.020431943 -0.020998155 0.015422766 -395.16234 0 868400 -395.16234 -395.16234 -0.018635917 -0.011908795 -0.023207692 -0.020791265 -395.16234 0 868500 -395.16234 -395.16234 -0.0022061455 0.0030159061 -0.0087801887 -0.00085415383 -395.16234 0 868600 -395.16234 -395.16234 0.00052118523 0.00066318873 0.0005177748 0.00038259215 -395.16234 0 868646 -395.16234 -395.16234 0.00019123302 0.00013352068 0.0002826144 0.00015756398 -395.16234 0 Loop time of 0.82597 on 1 procs for 676 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161712912 -395.162335321 -395.162335321 Force two-norm initial, final = 0.289783 4.21031e-07 Force max component initial, final = 0.232476 3.39288e-07 Final line search alpha, max atom move = 1 3.39288e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70735 | 0.70735 | 0.70735 | 0.0 | 85.64 Neigh | 0.015705 | 0.015705 | 0.015705 | 0.0 | 1.90 Comm | 0.018518 | 0.018518 | 0.018518 | 0.0 | 2.24 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.08 Other | | 0.08355 | | | 10.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 868646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868646 -395.17469 -395.17469 -76.36126 31.563157 -121.2345 -139.41244 -395.17469 0 868700 -395.17502 -395.17502 -3.5434352 -2.5784335 -4.6605446 -3.3913276 -395.17502 0 868800 -395.17504 -395.17504 0.034331177 -0.32981997 0.59341286 -0.16059936 -395.17504 0 868900 -395.17504 -395.17504 0.04444397 0.25696212 -0.61191324 0.48828303 -395.17504 0 869000 -395.17504 -395.17504 -0.014867785 -0.025105108 -0.0093080194 -0.010190228 -395.17504 0 869100 -395.17504 -395.17504 2.1868134e-05 -4.8608435e-05 -0.00028746527 0.00040167811 -395.17504 0 869200 -395.17504 -395.17504 2.3179749e-07 2.2633821e-07 1.2839918e-07 3.4065507e-07 -395.17504 0 869300 -395.17504 -395.17504 2.8335784e-08 1.9441359e-08 1.4128493e-08 5.14375e-08 -395.17504 0 869384 -395.17504 -395.17504 1.378946e-09 2.4481292e-09 1.5030379e-09 1.856708e-10 -395.17504 0 Loop time of 0.749955 on 1 procs for 738 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 = -395.174690286 -395.175037973 -395.175037973 Force two-norm initial, final = 0.230349 4.04056e-12 Force max component initial, final = 0.167354 2.93799e-12 Final line search alpha, max atom move = 1 2.93799e-12 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65063 | 0.65063 | 0.65063 | 0.0 | 86.76 Neigh | 0.013581 | 0.013581 | 0.013581 | 0.0 | 1.81 Comm | 0.021385 | 0.021385 | 0.021385 | 0.0 | 2.85 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.10 Other | | 0.06346 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 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 : 869384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869384 -395.17401 -395.17401 23.565754 187.51785 -90.355327 -26.465262 -395.17401 0 869400 -395.17409 -395.17409 -2.0713772 -3.087151 -2.4824831 -0.64449755 -395.17409 0 869500 -395.1741 -395.1741 2.3697899 1.4883411 2.757617 2.8634115 -395.1741 0 869600 -395.1741 -395.1741 -0.24150915 -0.23350018 0.0038010977 -0.49482837 -395.1741 0 869700 -395.1741 -395.1741 -0.067109831 -0.26377626 -0.16421903 0.2266658 -395.1741 0 869800 -395.1741 -395.1741 -0.10738943 -0.36227493 0.26119479 -0.22108813 -395.1741 0 869900 -395.1741 -395.1741 0.037488487 0.030100292 0.045236192 0.037128977 -395.1741 0 870000 -395.1741 -395.1741 0.0063606039 -0.0091068857 0.0066244138 0.021564283 -395.1741 0 870100 -395.1741 -395.1741 -0.0033404502 -0.0010513505 -0.0031973296 -0.0057726703 -395.1741 0 870200 -395.1741 -395.1741 -0.00011237591 -3.7073897e-05 -0.00019402908 -0.00010602475 -395.1741 0 870203 -395.1741 -395.1741 0.00011564516 0.0001830674 0.00019303607 -2.9167976e-05 -395.1741 0 Loop time of 1.35123 on 1 procs for 819 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.174012995 -395.174096076 -395.174096076 Force two-norm initial, final = 0.252399 3.25887e-07 Force max component initial, final = 0.225072 2.31744e-07 Final line search alpha, max atom move = 1 2.31744e-07 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2144 | 1.2144 | 1.2144 | 0.0 | 89.88 Neigh | 0.0062208 | 0.0062208 | 0.0062208 | 0.0 | 0.46 Comm | 0.022788 | 0.022788 | 0.022788 | 0.0 | 1.69 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.06 Other | | 0.1067 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 870203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870203 -395.15987 -395.15987 125.10567 312.23592 -60.272689 123.35377 -395.15987 0 870300 -395.16028 -395.16028 -3.0102106 -2.747942 -0.23596873 -6.0467211 -395.16028 0 870400 -395.16028 -395.16028 -1.7983874 -0.0027251013 -3.1898176 -2.2026196 -395.16028 0 870500 -395.16028 -395.16028 -2.3296323 -0.43337788 -2.3979244 -4.1575947 -395.16028 0 870600 -395.16029 -395.16029 0.1743015 0.027036654 0.2250686 0.27079925 -395.16029 0 870700 -395.16029 -395.16029 -0.27713036 -0.41117679 -0.25549621 -0.16471808 -395.16029 0 870800 -395.16029 -395.16029 0.016530898 0.021046363 0.067951965 -0.039405635 -395.16029 0 870900 -395.16029 -395.16029 0.0027756901 0.01141498 0.019379203 -0.022467112 -395.16029 0 871000 -395.16029 -395.16029 -0.00013450538 -0.00035608263 -0.00027326267 0.00022582917 -395.16029 0 871100 -395.16029 -395.16029 0.00014484392 -0.00017190882 0.00025924102 0.00034719955 -395.16029 0 871180 -395.16029 -395.16029 -1.0179228e-05 -1.4611022e-05 -1.8964881e-05 3.0382186e-06 -395.16029 0 Loop time of 1.20602 on 1 procs for 977 steps with 116 atoms 73.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159869107 -395.160286055 -395.160286055 Force two-norm initial, final = 0.412357 5.45339e-08 Force max component initial, final = 0.374775 2.27733e-08 Final line search alpha, max atom move = 1 2.27733e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98986 | 0.98986 | 0.98986 | 0.0 | 82.08 Neigh | 0.065041 | 0.065041 | 0.065041 | 0.0 | 5.39 Comm | 0.03687 | 0.03687 | 0.03687 | 0.0 | 3.06 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.07 Other | | 0.1132 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 871180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871180 -395.13555 -395.13555 156.68279 307.80305 -54.576137 216.82145 -395.13555 0 871200 -395.13645 -395.13645 27.138881 11.374998 39.119846 30.921801 -395.13645 0 871300 -395.1366 -395.1366 1.0034298 0.24606873 -0.0061429451 2.7703635 -395.1366 0 871400 -395.1366 -395.1366 0.32888372 -0.040667428 0.48588235 0.54143624 -395.1366 0 871500 -395.1366 -395.1366 0.51945624 0.39453408 0.53606173 0.62777291 -395.1366 0 871600 -395.1366 -395.1366 0.05771134 0.029042445 0.13398057 0.010111008 -395.1366 0 871700 -395.1366 -395.1366 0.039075924 0.067627934 0.086119527 -0.03651969 -395.1366 0 871800 -395.1366 -395.1366 0.0028307761 0.0062633522 0.00023783401 0.0019911422 -395.1366 0 871900 -395.1366 -395.1366 -6.5708346e-05 -0.00010593618 -0.00030226117 0.00021107231 -395.1366 0 872000 -395.1366 -395.1366 -6.578595e-05 -4.5340673e-05 -8.811809e-05 -6.3899088e-05 -395.1366 0 872100 -395.1366 -395.1366 -3.3367551e-06 -3.8081501e-06 -3.2504849e-06 -2.9516301e-06 -395.1366 0 872200 -395.1366 -395.1366 -3.0401974e-07 -3.7705102e-07 -2.8070686e-07 -2.5430135e-07 -395.1366 0 872269 -395.1366 -395.1366 -6.994156e-09 -2.3890535e-09 -1.5696175e-08 -2.8972394e-09 -395.1366 0 Loop time of 1.43635 on 1 procs for 1089 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135554171 -395.136598646 -395.136598646 Force two-norm initial, final = 0.464456 1.9818e-11 Force max component initial, final = 0.36953 1.88537e-11 Final line search alpha, max atom move = 1 1.88537e-11 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2478 | 1.2478 | 1.2478 | 0.0 | 86.87 Neigh | 0.021449 | 0.021449 | 0.021449 | 0.0 | 1.49 Comm | 0.027521 | 0.027521 | 0.027521 | 0.0 | 1.92 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.02 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.07 Other | | 0.1383 | | | 9.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 872269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872269 -395.10426 -395.10426 152.05389 249.6396 -49.748222 256.2703 -395.10426 0 872300 -395.10552 -395.10552 -104.90814 -73.039461 -183.68991 -57.995055 -395.10552 0 872400 -395.10566 -395.10566 6.3379589 5.9542024 1.3108265 11.748848 -395.10566 0 872500 -395.10566 -395.10566 0.59476972 1.3312057 1.6813875 -1.2282841 -395.10566 0 872600 -395.10566 -395.10566 0.24501032 0.20821338 0.11068397 0.41613361 -395.10566 0 872639 -395.10566 -395.10566 0.045118681 0.039288514 0.03691144 0.059156089 -395.10566 0 Loop time of 0.425121 on 1 procs for 370 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104261206 -395.105661018 -395.105661018 Force two-norm initial, final = 0.44593 0.000108744 Force max component initial, final = 0.30775 7.10421e-05 Final line search alpha, max atom move = 1 7.10421e-05 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33318 | 0.33318 | 0.33318 | 0.0 | 78.37 Neigh | 0.035976 | 0.035976 | 0.035976 | 0.0 | 8.46 Comm | 0.024785 | 0.024785 | 0.024785 | 0.0 | 5.83 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.09 Other | | 0.0307 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 872639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872639 -395.06602 -395.06602 112.028 119.74856 -31.47503 247.81046 -395.06602 0 872700 -395.06734 -395.06734 2.7919116 -14.856571 26.265751 -3.0334459 -395.06734 0 872800 -395.06738 -395.06738 0.43696296 -3.671563 4.5675058 0.41494609 -395.06738 0 872900 -395.06739 -395.06739 -0.34696118 -0.10732577 -0.17037038 -0.7631874 -395.06739 0 873000 -395.06739 -395.06739 -0.10294891 -0.17802019 0.039671012 -0.17049753 -395.06739 0 873100 -395.06739 -395.06739 0.06968417 0.05861384 0.1039335 0.046505168 -395.06739 0 873200 -395.06739 -395.06739 -0.011004386 -0.0095307514 -0.020573552 -0.0029088556 -395.06739 0 873300 -395.06739 -395.06739 -7.3804876e-06 -4.0112204e-05 1.9082656e-05 -1.1119148e-06 -395.06739 0 873400 -395.06739 -395.06739 -3.7433528e-07 -2.032264e-07 -2.8543819e-07 -6.3434126e-07 -395.06739 0 873500 -395.06739 -395.06739 -1.1362635e-08 1.7881629e-08 -2.2726598e-08 -2.9242937e-08 -395.06739 0 873539 -395.06739 -395.06739 -1.821558e-08 -7.3890287e-09 -1.8014948e-08 -2.9242762e-08 -395.06739 0 Loop time of 1.32638 on 1 procs for 900 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.066022651 -395.067388998 -395.067388998 Force two-norm initial, final = 0.349817 4.23269e-11 Force max component initial, final = 0.297673 3.51251e-11 Final line search alpha, max atom move = 1 3.51251e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1308 | 1.1308 | 1.1308 | 0.0 | 85.25 Neigh | 0.069108 | 0.069108 | 0.069108 | 0.0 | 5.21 Comm | 0.025253 | 0.025253 | 0.025253 | 0.0 | 1.90 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.01 Modify | 0.00090241 | 0.00090241 | 0.00090241 | 0.0 | 0.07 Other | | 0.1001 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 873539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873539 -395.01956 -395.01956 36.712222 -91.937852 -11.769212 213.84373 -395.01956 0 873600 -395.02075 -395.02075 -13.925973 2.2844731 -33.395166 -10.667227 -395.02075 0 873700 -395.02078 -395.02078 2.2164598 2.9938319 1.6179751 2.0375723 -395.02078 0 873800 -395.02078 -395.02078 -0.0081134987 -0.069089749 -0.13545439 0.18020364 -395.02078 0 873900 -395.02078 -395.02078 0.011051544 0.049284846 -0.054850734 0.038720519 -395.02078 0 874000 -395.02078 -395.02078 0.029621298 0.045657111 0.0011026287 0.042104154 -395.02078 0 874100 -395.02078 -395.02078 0.0070010177 0.0049490202 0.013900268 0.0021537652 -395.02078 0 874200 -395.02078 -395.02078 0.011873367 0.0086143131 0.024778428 0.0022273589 -395.02078 0 874300 -395.02078 -395.02078 0.0003175409 0.00011781325 0.0002636021 0.00057120736 -395.02078 0 874400 -395.02078 -395.02078 2.2664412e-07 2.0540356e-07 8.5308818e-07 -3.7855938e-07 -395.02078 0 874500 -395.02078 -395.02078 7.108242e-09 3.8039859e-09 -5.5345101e-09 2.305525e-08 -395.02078 0 874570 -395.02078 -395.02078 -4.319939e-09 -4.4792592e-09 -2.1099954e-09 -6.3705624e-09 -395.02078 0 Loop time of 1.51496 on 1 procs for 1031 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.019556256 -395.020781544 -395.020781544 Force two-norm initial, final = 0.298933 1.02105e-11 Force max component initial, final = 0.256925 7.65276e-12 Final line search alpha, max atom move = 1 7.65276e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3366 | 1.3366 | 1.3366 | 0.0 | 88.23 Neigh | 0.01742 | 0.01742 | 0.01742 | 0.0 | 1.15 Comm | 0.038528 | 0.038528 | 0.038528 | 0.0 | 2.54 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.06 Other | | 0.1212 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 874570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874570 -394.9654 -394.9654 4.2403407 -236.81381 10.401628 239.1332 -394.9654 0 874600 -394.96705 -394.96705 -5.0586035 -16.509393 -13.573015 14.906598 -394.96705 0 874700 -394.96715 -394.96715 1.6043481 5.0124123 5.5026297 -5.7019978 -394.96715 0 874800 -394.96715 -394.96715 0.32277324 0.018007862 0.39023898 0.56007289 -394.96715 0 874900 -394.96715 -394.96715 0.88488296 0.98151869 0.18187867 1.4912515 -394.96715 0 875000 -394.96715 -394.96715 -0.42246613 -0.92660119 -0.33980175 -0.0009954595 -394.96715 0 875100 -394.96715 -394.96715 0.084607464 0.057712028 0.083132575 0.11297779 -394.96715 0 875200 -394.96715 -394.96715 0.069712574 0.051916135 0.072896601 0.084324985 -394.96715 0 875300 -394.96715 -394.96715 -0.052453005 -0.0050782231 0.0011632742 -0.15344407 -394.96715 0 875400 -394.96715 -394.96715 0.0033134652 -0.0043219872 0.0043114145 0.0099509683 -394.96715 0 875500 -394.96715 -394.96715 0.001726929 0.0050244273 -0.0026038597 0.0027602193 -394.96715 0 875600 -394.96715 -394.96715 0.0039288652 0.0017234473 0.0059970501 0.0040660982 -394.96715 0 875700 -394.96715 -394.96715 8.5662953e-06 9.9170068e-05 -2.5968245e-05 -4.7502937e-05 -394.96715 0 875800 -394.96715 -394.96715 3.9581485e-07 5.70123e-07 2.7966042e-07 3.3766112e-07 -394.96715 0 875892 -394.96715 -394.96715 2.2333056e-08 2.1807031e-08 2.6041556e-08 1.9150582e-08 -394.96715 0 Loop time of 1.77054 on 1 procs for 1322 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.965395715 -394.967153657 -394.967153657 Force two-norm initial, final = 0.421923 5.88335e-11 Force max component initial, final = 0.287342 3.12897e-11 Final line search alpha, max atom move = 1 3.12897e-11 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5106 | 1.5106 | 1.5106 | 0.0 | 85.32 Neigh | 0.061496 | 0.061496 | 0.061496 | 0.0 | 3.47 Comm | 0.048335 | 0.048335 | 0.048335 | 0.0 | 2.73 Output | 0.00025153 | 0.00025153 | 0.00025153 | 0.0 | 0.01 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.07 Other | | 0.1485 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 875892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875892 -394.90985 -394.90985 69.160953 -166.45405 32.666266 341.27065 -394.90985 0 875900 -394.91214 -394.91214 -27.423977 -17.155416 -38.923567 -26.192946 -394.91214 0 876000 -394.91297 -394.91297 2.0939994 3.9353725 0.30109224 2.0455336 -394.91297 0 876100 -394.91299 -394.91299 -0.099541203 0.57982163 -0.088435799 -0.79000944 -394.91299 0 876200 -394.91299 -394.91299 0.49541496 1.393635 -0.54015082 0.63276072 -394.91299 0 876300 -394.91299 -394.91299 -0.042722789 0.0089109223 -0.076913713 -0.060165576 -394.91299 0 876400 -394.91299 -394.91299 -0.0027944477 -0.0032974775 -0.0064232985 0.0013374328 -394.91299 0 876500 -394.91299 -394.91299 -0.00013916625 -0.00021452959 -0.00033579102 0.00013282186 -394.91299 0 876580 -394.91299 -394.91299 -1.9000473e-05 1.9346553e-05 -4.7803963e-05 -2.8544009e-05 -394.91299 0 Loop time of 0.939514 on 1 procs for 688 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.909853634 -394.912990007 -394.912990007 Force two-norm initial, final = 0.483969 7.16932e-08 Force max component initial, final = 0.41011 5.74522e-08 Final line search alpha, max atom move = 1 5.74522e-08 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77907 | 0.77907 | 0.77907 | 0.0 | 82.92 Neigh | 0.03333 | 0.03333 | 0.03333 | 0.0 | 3.55 Comm | 0.030602 | 0.030602 | 0.030602 | 0.0 | 3.26 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00065351 | 0.00065351 | 0.00065351 | 0.0 | 0.07 Other | | 0.09569 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 876580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876580 -394.89488 -394.89488 71.942186 44.749538 -20.491687 191.56871 -394.89488 0 876600 -394.89525 -394.89525 0.77386061 4.19748 2.0427219 -3.9186201 -394.89525 0 876700 -394.89534 -394.89534 -1.3048891 -2.0343273 -0.55612585 -1.3242141 -394.89534 0 876800 -394.89534 -394.89534 0.030706022 0.0070827303 0.035748043 0.049287293 -394.89534 0 876900 -394.89534 -394.89534 0.0040603033 -0.0019782987 0.0080533827 0.0061058261 -394.89534 0 876953 -394.89534 -394.89534 0.026274056 0.045744175 0.016056342 0.01702165 -394.89534 0 Loop time of 0.709821 on 1 procs for 373 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.894883657 -394.895340711 -394.895340711 Force two-norm initial, final = 0.242866 6.20396e-05 Force max component initial, final = 0.230267 5.49933e-05 Final line search alpha, max atom move = 1 5.49933e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61871 | 0.61871 | 0.61871 | 0.0 | 87.16 Neigh | 0.019767 | 0.019767 | 0.019767 | 0.0 | 2.78 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 3.68 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.06 Other | | 0.04469 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 48 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 : 876953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876953 -394.84198 -394.84198 93.118724 -82.386162 42.667614 319.07472 -394.84198 0 877000 -394.84461 -394.84461 -1.7062002 10.653822 1.9114111 -17.683834 -394.84461 0 877100 -394.84469 -394.84469 -0.51088893 0.16537146 -0.81218909 -0.88584916 -394.84469 0 877200 -394.84469 -394.84469 -0.052677685 0.52109668 -0.11268856 -0.56644117 -394.84469 0 877300 -394.84469 -394.84469 0.051887526 0.080260337 0.045490171 0.02991207 -394.84469 0 877400 -394.84469 -394.84469 -0.00024407069 -6.2701444e-05 2.4972827e-05 -0.00069448345 -394.84469 0 877500 -394.84469 -394.84469 -5.5259024e-05 -4.4331342e-05 -0.00015505152 3.3605792e-05 -394.84469 0 877600 -394.84469 -394.84469 -2.1680285e-06 -5.734515e-06 -5.7526853e-06 4.9831149e-06 -394.84469 0 877700 -394.84469 -394.84469 -9.5920913e-10 1.3987093e-08 2.5713296e-09 -1.943605e-08 -394.84469 0 877800 -394.84469 -394.84469 1.7620475e-09 8.7724522e-10 2.1573476e-09 2.2515497e-09 -394.84469 0 877862 -394.84469 -394.84469 4.7890268e-09 3.3765196e-09 4.3090847e-09 6.6814762e-09 -394.84469 0 Loop time of 1.78044 on 1 procs for 909 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.841980593 -394.844693618 -394.844693618 Force two-norm initial, final = 0.426752 1.10262e-11 Force max component initial, final = 0.383586 8.03164e-12 Final line search alpha, max atom move = 1 8.03164e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6011 | 1.6011 | 1.6011 | 0.0 | 89.93 Neigh | 0.066227 | 0.066227 | 0.066227 | 0.0 | 3.72 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 1.53 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.05 Other | | 0.08467 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 877862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877862 -394.79775 -394.79775 109.88277 -26.001293 32.961984 322.68762 -394.79775 0 877900 -394.80015 -394.80015 3.7594137 -33.35024 8.7545603 35.873921 -394.80015 0 878000 -394.80026 -394.80026 -0.7418826 -1.3924092 1.1931528 -2.0263914 -394.80026 0 878100 -394.80026 -394.80026 0.043312878 -0.041640612 -0.067965121 0.23954437 -394.80026 0 878200 -394.80026 -394.80026 -0.39478811 -0.59562436 -0.64916154 0.060421575 -394.80026 0 878300 -394.80026 -394.80026 0.30451281 0.39432017 0.12394676 0.39527151 -394.80026 0 878400 -394.80026 -394.80026 0.0007531313 0.0083885862 -0.001937333 -0.0041918593 -394.80026 0 878500 -394.80026 -394.80026 9.0619181e-05 -0.0001259519 0.00018195979 0.00021584965 -394.80026 0 878600 -394.80026 -394.80026 -8.1009009e-07 -1.2428014e-05 -1.5903463e-05 2.5901207e-05 -394.80026 0 878700 -394.80026 -394.80026 7.7679208e-09 -6.481074e-10 5.5236008e-08 -3.1284138e-08 -394.80026 0 878800 -394.80026 -394.80026 3.2648735e-09 -4.5280388e-09 -3.8456721e-09 1.8168331e-08 -394.80026 0 878894 -394.80026 -394.80026 -1.1933117e-09 -2.5771411e-09 -2.6408587e-09 1.6380646e-09 -394.80026 0 Loop time of 1.57201 on 1 procs for 1032 steps with 116 atoms 60.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.797745978 -394.800264428 -394.800264428 Force two-norm initial, final = 0.416883 5.92095e-12 Force max component initial, final = 0.388027 3.17618e-12 Final line search alpha, max atom move = 1 3.17618e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3455 | 1.3455 | 1.3455 | 0.0 | 85.59 Neigh | 0.04773 | 0.04773 | 0.04773 | 0.0 | 3.04 Comm | 0.042829 | 0.042829 | 0.042829 | 0.0 | 2.72 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.07 Other | | 0.1348 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 58 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 : 878894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878894 -394.76056 -394.76056 124.47495 11.373864 21.958772 340.0922 -394.76056 0 878900 -394.76226 -394.76226 -210.62536 -218.95868 -193.91242 -219.00497 -394.76226 0 879000 -394.76291 -394.76291 -1.1158296 15.670565 -1.4834624 -17.534591 -394.76291 0 879100 -394.76294 -394.76294 -0.48387703 -0.38540807 -0.42188796 -0.64433506 -394.76294 0 879200 -394.76294 -394.76294 -0.089507247 -0.072635485 -0.29859221 0.10270596 -394.76294 0 879249 -394.76294 -394.76294 0.0016874073 0.0039675377 0.004241543 -0.0031468586 -394.76294 0 Loop time of 0.386159 on 1 procs for 355 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.760558966 -394.762944286 -394.762944286 Force two-norm initial, final = 0.432218 3.00218e-05 Force max component initial, final = 0.409064 7.18328e-06 Final line search alpha, max atom move = 1 7.18328e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32187 | 0.32187 | 0.32187 | 0.0 | 83.35 Neigh | 0.025281 | 0.025281 | 0.025281 | 0.0 | 6.55 Comm | 0.010515 | 0.010515 | 0.010515 | 0.0 | 2.72 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.02 Modify | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.09 Other | | 0.02809 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879249 -394.73135 -394.73135 130.90054 35.967606 8.0285501 348.70545 -394.73135 0 879300 -394.73337 -394.73337 -108.42556 -129.4672 -75.506835 -120.30266 -394.73337 0 879400 -394.73345 -394.73345 2.633696 -0.20794621 3.1446098 4.9644243 -394.73345 0 879500 -394.73345 -394.73345 2.2102356 1.379265 2.8193555 2.4320863 -394.73345 0 879600 -394.73345 -394.73345 0.18970969 -0.044131305 0.40216415 0.21109621 -394.73345 0 879700 -394.73345 -394.73345 0.00042250951 0.0017937878 0.00052868864 -0.0010549479 -394.73345 0 879800 -394.73345 -394.73345 0.00053809569 0.00080594556 0.00071092222 9.7419309e-05 -394.73345 0 879813 -394.73345 -394.73345 -0.00044226921 -0.00034326872 -0.00082384317 -0.00015969575 -394.73345 0 Loop time of 0.751439 on 1 procs for 564 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.731350523 -394.733449755 -394.733449755 Force two-norm initial, final = 0.439466 1.09665e-06 Force max component initial, final = 0.419541 9.91496e-07 Final line search alpha, max atom move = 1 9.91496e-07 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62522 | 0.62522 | 0.62522 | 0.0 | 83.20 Neigh | 0.039551 | 0.039551 | 0.039551 | 0.0 | 5.26 Comm | 0.015491 | 0.015491 | 0.015491 | 0.0 | 2.06 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.07 Other | | 0.07054 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 879813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879813 -394.71034 -394.71034 124.55395 52.169803 -6.6066371 328.09867 -394.71034 0 879900 -394.71188 -394.71188 -3.9930787 -4.9314163 -5.0356897 -2.0121301 -394.71188 0 880000 -394.71192 -394.71192 -0.051639146 -0.15008121 -0.052786585 0.047950358 -394.71192 0 880100 -394.71192 -394.71192 -0.060556038 0.12113978 0.044976629 -0.34778452 -394.71192 0 880200 -394.71192 -394.71192 -0.010066825 -0.28723385 0.10993274 0.14710063 -394.71192 0 880300 -394.71192 -394.71192 0.029241267 0.032030324 0.02009702 0.035596457 -394.71192 0 880400 -394.71192 -394.71192 0.00016611142 0.00034039518 -0.00096730684 0.0011252459 -394.71192 0 880500 -394.71192 -394.71192 0.00028060145 0.00044555028 0.00082011165 -0.00042385758 -394.71192 0 880600 -394.71192 -394.71192 -1.2079253e-07 -8.3615301e-06 5.7494001e-06 2.2497524e-06 -394.71192 0 880700 -394.71192 -394.71192 1.9563464e-08 1.9819338e-08 1.858377e-08 2.0287284e-08 -394.71192 0 880800 -394.71192 -394.71192 9.7374127e-10 4.6731966e-09 3.5449843e-09 -5.2969571e-09 -394.71192 0 880840 -394.71192 -394.71192 -6.8445461e-09 -1.5692455e-08 -4.159472e-10 -4.4252363e-09 -394.71192 0 Loop time of 1.48059 on 1 procs for 1027 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.710335771 -394.711922825 -394.711922825 Force two-norm initial, final = 0.412896 1.99472e-11 Force max component initial, final = 0.394858 1.88902e-11 Final line search alpha, max atom move = 1 1.88902e-11 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2906 | 1.2906 | 1.2906 | 0.0 | 87.17 Neigh | 0.026548 | 0.026548 | 0.026548 | 0.0 | 1.79 Comm | 0.066845 | 0.066845 | 0.066845 | 0.0 | 4.51 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.06 Other | | 0.09544 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 62 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 : 880840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880840 -394.69664 -394.69664 107.64866 65.936916 -16.508579 273.51766 -394.69664 0 880900 -394.69758 -394.69758 -8.0777018 -1.9227375 -13.101511 -9.2088572 -394.69758 0 881000 -394.69762 -394.69762 0.48601873 0.061658689 1.2056666 0.19073095 -394.69762 0 881100 -394.69762 -394.69762 0.057046644 0.17569943 -0.023894954 0.019335457 -394.69762 0 881200 -394.69762 -394.69762 -0.029634393 -0.045509096 -0.0087305047 -0.034663578 -394.69762 0 881300 -394.69762 -394.69762 0.003258988 0.005122375 0.019872065 -0.015217476 -394.69762 0 881400 -394.69762 -394.69762 0.024270853 0.015601206 0.01976765 0.037443702 -394.69762 0 881500 -394.69762 -394.69762 -0.001695158 0.0074533889 -0.0048486608 -0.0076902021 -394.69762 0 881600 -394.69762 -394.69762 5.5914741e-06 4.8216178e-06 3.2110369e-06 8.7417677e-06 -394.69762 0 881700 -394.69762 -394.69762 -1.3376436e-09 -5.1687151e-08 3.1011347e-08 1.6662873e-08 -394.69762 0 881783 -394.69762 -394.69762 -1.9444703e-08 -5.0110109e-11 -3.6150386e-09 -5.4668961e-08 -394.69762 0 Loop time of 1.67409 on 1 procs for 943 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.696642844 -394.697615996 -394.697615996 Force two-norm initial, final = 0.347974 6.72155e-11 Force max component initial, final = 0.329255 6.58058e-11 Final line search alpha, max atom move = 1 6.58058e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3739 | 1.3739 | 1.3739 | 0.0 | 82.07 Neigh | 0.030038 | 0.030038 | 0.030038 | 0.0 | 1.79 Comm | 0.042997 | 0.042997 | 0.042997 | 0.0 | 2.57 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.06 Other | | 0.226 | | | 13.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 68 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 : 881783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881783 -394.68886 -394.68886 77.554216 66.154728 -21.191225 187.69914 -394.68886 0 881800 -394.6892 -394.6892 -7.0208732 -41.723046 -1.5656206 22.226047 -394.6892 0 881900 -394.68928 -394.68928 -0.01723321 -0.23224345 0.26845774 -0.087913912 -394.68928 0 882000 -394.68928 -394.68928 0.33295589 0.48853633 -0.17725635 0.6875877 -394.68928 0 882100 -394.68928 -394.68928 0.075909713 0.19764432 0.079525812 -0.049440994 -394.68928 0 882200 -394.68928 -394.68928 0.043248778 0.054832515 0.064663288 0.010250531 -394.68928 0 882300 -394.68928 -394.68928 0.01898855 0.0092965085 0.019382095 0.028287046 -394.68928 0 882400 -394.68928 -394.68928 0.043433902 0.028481039 0.082922079 0.018898589 -394.68928 0 882500 -394.68928 -394.68928 -0.037526734 -0.17463247 -0.18942681 0.25147907 -394.68928 0 882600 -394.68928 -394.68928 -0.0051310202 0.0040369051 -0.02035937 0.00092940484 -394.68928 0 882700 -394.68928 -394.68928 -0.00019944657 -0.0020366796 0.006286287 -0.0048479471 -394.68928 0 882800 -394.68928 -394.68928 -0.0018117137 -0.007668487 -4.420559e-05 0.0022775513 -394.68928 0 882900 -394.68928 -394.68928 0.00091719202 0.00066872704 0.0015011201 0.00058172889 -394.68928 0 882977 -394.68928 -394.68928 -3.5960051e-05 -0.00011833013 -0.00021728417 0.00022773415 -394.68928 0 Loop time of 1.84495 on 1 procs for 1194 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.68886122 -394.689283553 -394.689283553 Force two-norm initial, final = 0.245869 5.21227e-07 Force max component initial, final = 0.225996 2.7419e-07 Final line search alpha, max atom move = 1 2.7419e-07 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.627 | 1.627 | 1.627 | 0.0 | 88.18 Neigh | 0.046054 | 0.046054 | 0.046054 | 0.0 | 2.50 Comm | 0.046449 | 0.046449 | 0.046449 | 0.0 | 2.52 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.02 Modify | 0.0013609 | 0.0013609 | 0.0013609 | 0.0 | 0.07 Other | | 0.1239 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 882977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882977 -394.68587 -394.68587 34.39235 46.832939 -24.096645 80.440755 -394.68587 0 883000 -394.68594 -394.68594 3.5239035 4.3532913 1.8374648 4.3809545 -394.68594 0 883100 -394.68595 -394.68595 -0.11375631 0.17354631 -0.19057348 -0.32424175 -394.68595 0 883200 -394.68595 -394.68595 -0.44657534 -0.42466272 -0.53063235 -0.38443095 -394.68595 0 883300 -394.68595 -394.68595 -0.680582 -0.79115193 -1.0431271 -0.207467 -394.68595 0 883400 -394.68595 -394.68595 0.03151888 0.4007843 -0.27791642 -0.028311239 -394.68595 0 883500 -394.68595 -394.68595 0.22326556 0.30748477 0.097921515 0.26439039 -394.68595 0 883600 -394.68595 -394.68595 -0.0159539 -0.026601796 -0.018496763 -0.0027631403 -394.68595 0 883700 -394.68595 -394.68595 -0.001582986 0.0021202464 -0.0011179217 -0.0057512828 -394.68595 0 883800 -394.68595 -394.68595 0.00018555697 -0.01102561 0.012504863 -0.0009225823 -394.68595 0 883900 -394.68595 -394.68595 -0.0089194687 -0.0057326594 0.0024279374 -0.023453684 -394.68595 0 884000 -394.68595 -394.68595 0.0018656474 0.00038250778 0.0045101256 0.00070430871 -394.68595 0 884100 -394.68595 -394.68595 5.973235e-06 -3.5227342e-05 0.00036552791 -0.00031238086 -394.68595 0 884200 -394.68595 -394.68595 1.9845682e-09 4.2390494e-10 -9.5119912e-09 1.5041791e-08 -394.68595 0 884287 -394.68595 -394.68595 -3.4066558e-10 -1.5772961e-09 5.6902408e-10 -1.3724726e-11 -394.68595 0 Loop time of 2.22328 on 1 procs for 1310 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685873804 -394.685952726 -394.685952726 Force two-norm initial, final = 0.117408 4.07856e-12 Force max component initial, final = 0.0968673 1.89941e-12 Final line search alpha, max atom move = 1 1.89941e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8934 | 1.8934 | 1.8934 | 0.0 | 85.16 Neigh | 0.043242 | 0.043242 | 0.043242 | 0.0 | 1.94 Comm | 0.054794 | 0.054794 | 0.054794 | 0.0 | 2.46 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0015357 | 0.0015357 | 0.0015357 | 0.0 | 0.07 Other | | 0.23 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 Neighbor list builds = 35 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 : 884287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884287 -394.68737 -394.68737 -14.309991 16.538535 -27.217874 -32.250634 -394.68737 0 884300 -394.6874 -394.6874 6.5745281 -15.532308 23.702551 11.553342 -394.6874 0 884400 -394.68741 -394.68741 4.2516801 3.028557 4.3489434 5.3775398 -394.68741 0 884500 -394.68741 -394.68741 0.092082514 0.083192779 0.063982559 0.1290722 -394.68741 0 884600 -394.68741 -394.68741 -0.029231349 -0.046428759 -0.10929209 0.068026803 -394.68741 0 884634 -394.68741 -394.68741 0.064280513 0.09299357 0.026043135 0.073804834 -394.68741 0 Loop time of 0.583352 on 1 procs for 347 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687365935 -394.68740761 -394.68740761 Force two-norm initial, final = 0.0569975 0.000176282 Force max component initial, final = 0.0388389 0.000111983 Final line search alpha, max atom move = 1 0.000111983 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47605 | 0.47605 | 0.47605 | 0.0 | 81.61 Neigh | 0.021295 | 0.021295 | 0.021295 | 0.0 | 3.65 Comm | 0.010533 | 0.010533 | 0.010533 | 0.0 | 1.81 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.07 Other | | 0.07497 | | | 12.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 10 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884634 -394.69388 -394.69388 -55.412219 -3.4591114 -25.798764 -136.97878 -394.69388 0 884700 -394.69419 -394.69419 -6.284849 -1.1650506 -13.376609 -4.3128869 -394.69419 0 884800 -394.6942 -394.6942 -0.17719309 -0.093200104 -0.28300481 -0.15537436 -394.6942 0 884900 -394.6942 -394.6942 -0.04173426 -0.30399384 0.12685381 0.051937256 -394.6942 0 885000 -394.6942 -394.6942 6.2489381e-05 -6.9203464e-05 0.0032331102 -0.0029764386 -394.6942 0 885100 -394.6942 -394.6942 0.00018887365 -0.00018862504 0.0010627772 -0.00030753123 -394.6942 0 885200 -394.6942 -394.6942 1.8790929e-06 4.6360776e-06 3.9578864e-06 -2.9566852e-06 -394.6942 0 885293 -394.6942 -394.6942 7.7050948e-09 1.9630893e-09 1.2819702e-08 8.332493e-09 -394.6942 0 Loop time of 1.09516 on 1 procs for 659 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.693884577 -394.694197388 -394.694197388 Force two-norm initial, final = 0.173385 1.93501e-11 Force max component initial, final = 0.164956 1.54363e-11 Final line search alpha, max atom move = 1 1.54363e-11 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95587 | 0.95587 | 0.95587 | 0.0 | 87.28 Neigh | 0.024828 | 0.024828 | 0.024828 | 0.0 | 2.27 Comm | 0.036446 | 0.036446 | 0.036446 | 0.0 | 3.33 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.07 Other | | 0.07715 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 885293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885293 -394.70686 -394.70686 -87.45526 -11.150603 -22.504195 -228.71098 -394.70686 0 885300 -394.70741 -394.70741 -21.708083 -22.35305 -16.742854 -26.028346 -394.70741 0 885400 -394.7077 -394.7077 -1.3322539 -0.027706601 -4.3019738 0.33291884 -394.7077 0 885500 -394.7077 -394.7077 0.42834618 0.16142457 0.54812729 0.57548669 -394.7077 0 885600 -394.7077 -394.7077 0.36747633 1.1459061 0.049954675 -0.093431823 -394.7077 0 885700 -394.7077 -394.7077 -0.0039166861 -0.037846768 -0.005074862 0.031171571 -394.7077 0 885800 -394.7077 -394.7077 0.0039280737 0.0036315737 0.0039089716 0.0042436757 -394.7077 0 885900 -394.7077 -394.7077 0.00070643679 0.00079670141 0.00026354797 0.001059061 -394.7077 0 886000 -394.7077 -394.7077 -7.1927347e-06 -0.00017509711 -4.0744042e-05 0.00019426295 -394.7077 0 886100 -394.7077 -394.7077 -9.9831986e-07 -1.0678547e-06 -9.0306834e-07 -1.0240365e-06 -394.7077 0 886200 -394.7077 -394.7077 -1.229454e-08 -3.5525108e-08 1.3547057e-09 -2.7132159e-09 -394.7077 0 886300 -394.7077 -394.7077 1.6830217e-10 -2.5428861e-10 1.4333529e-09 -6.7415776e-10 -394.7077 0 886370 -394.7077 -394.7077 -3.8282294e-10 1.6014394e-10 2.7683701e-10 -1.5854498e-09 -394.7077 0 Loop time of 1.50645 on 1 procs for 1077 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.706863732 -394.707700066 -394.707700066 Force two-norm initial, final = 0.285595 2.73225e-12 Force max component initial, final = 0.275392 1.90914e-12 Final line search alpha, max atom move = 1 1.90914e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 86.54 Neigh | 0.025584 | 0.025584 | 0.025584 | 0.0 | 1.70 Comm | 0.049997 | 0.049997 | 0.049997 | 0.0 | 3.32 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.08 Other | | 0.1256 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 886370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886370 -394.72833 -394.72833 -117.61943 -18.088856 -24.298014 -310.47143 -394.72833 0 886400 -394.72971 -394.72971 -16.924472 -20.791856 -23.285958 -6.6956029 -394.72971 0 886500 -394.72989 -394.72989 -2.1183847 -1.6342559 -3.3569336 -1.3639646 -394.72989 0 886600 -394.72989 -394.72989 1.051167 1.4895482 1.2252742 0.43867864 -394.72989 0 886700 -394.72989 -394.72989 0.13552789 0.18037652 0.084473909 0.14173325 -394.72989 0 886800 -394.72989 -394.72989 -0.29259344 -0.69159684 -0.016512708 -0.16967078 -394.72989 0 886900 -394.72989 -394.72989 -0.085171113 -0.079780038 -0.04583907 -0.12989423 -394.72989 0 887000 -394.72989 -394.72989 -0.022291383 -0.053331702 -0.016591844 0.003049397 -394.72989 0 887100 -394.72989 -394.72989 -0.20850447 -0.1981301 -0.17554984 -0.25183347 -394.72989 0 887200 -394.72989 -394.72989 0.01515598 0.018400195 0.01762907 0.0094386743 -394.72989 0 887300 -394.72989 -394.72989 0.00040861912 -0.0023345019 -0.002865345 0.0064257042 -394.72989 0 887400 -394.72989 -394.72989 -0.020807714 -0.016765351 -0.016125729 -0.029532061 -394.72989 0 887500 -394.72989 -394.72989 0.0016716681 0.0016083442 0.0018761651 0.0015304949 -394.72989 0 887600 -394.72989 -394.72989 0.00034347073 0.00013711621 0.00063328986 0.00026000613 -394.72989 0 887700 -394.72989 -394.72989 6.5026216e-07 -3.220059e-07 3.4721048e-06 -1.1993124e-06 -394.72989 0 887800 -394.72989 -394.72989 6.9949813e-07 7.6655444e-08 2.0892181e-06 -6.7379147e-08 -394.72989 0 887900 -394.72989 -394.72989 1.197182e-07 7.2782542e-08 1.5699855e-07 1.2937352e-07 -394.72989 0 887961 -394.72989 -394.72989 -3.8943306e-09 -6.0415827e-09 -3.6876944e-09 -1.9537147e-09 -394.72989 0 Loop time of 3.3155 on 1 procs for 1591 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.728325582 -394.729887398 -394.729887398 Force two-norm initial, final = 0.387208 1.06495e-11 Force max component initial, final = 0.373768 7.27114e-12 Final line search alpha, max atom move = 1 7.27114e-12 Iterations, force evaluations = 1591 3182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7989 | 2.7989 | 2.7989 | 0.0 | 84.42 Neigh | 0.071979 | 0.071979 | 0.071979 | 0.0 | 2.17 Comm | 0.15118 | 0.15118 | 0.15118 | 0.0 | 4.56 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.01 Modify | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.05 Other | | 0.2913 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 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 : 887961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887961 -394.76036 -394.76036 -149.73832 -30.841629 -34.631782 -383.74154 -394.76036 0 888000 -394.76259 -394.76259 25.851126 31.585231 26.179926 19.78822 -394.76259 0 888100 -394.76276 -394.76276 4.2365576 12.028684 -1.1961092 1.8770982 -394.76276 0 888200 -394.76276 -394.76276 0.11434758 0.050174157 0.19919661 0.093671972 -394.76276 0 888300 -394.76276 -394.76276 -0.060562507 -0.021786327 -0.053385091 -0.1065161 -394.76276 0 888400 -394.76276 -394.76276 -0.022276675 0.061372544 -0.13842248 0.010219915 -394.76276 0 888485 -394.76276 -394.76276 0.0072082004 -0.00053470369 -0.0096352417 0.031794547 -394.76276 0 Loop time of 0.619405 on 1 procs for 524 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.760364246 -394.76276419 -394.76276419 Force two-norm initial, final = 0.479822 4.33915e-05 Force max component initial, final = 0.461854 3.82693e-05 Final line search alpha, max atom move = 1 3.82693e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48611 | 0.48611 | 0.48611 | 0.0 | 78.48 Neigh | 0.050515 | 0.050515 | 0.050515 | 0.0 | 8.16 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 2.40 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.02 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.08 Other | | 0.06733 | | | 10.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 888485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888485 -394.80467 -394.80467 -174.40293 -32.47831 -48.845969 -441.88452 -394.80467 0 888500 -394.80722 -394.80722 -168.47425 -211.0466 -50.10611 -244.27004 -394.80722 0 888600 -394.8078 -394.8078 -1.2353174 0.064486875 -2.6534976 -1.1169414 -394.8078 0 888700 -394.80781 -394.80781 0.33567289 0.30323976 -0.1884613 0.89224022 -394.80781 0 888800 -394.80781 -394.80781 0.11384324 -0.019441766 0.14695206 0.21401941 -394.80781 0 888900 -394.80781 -394.80781 -0.33369044 -0.72656756 -0.23416439 -0.040339364 -394.80781 0 889000 -394.80781 -394.80781 -0.098139973 -0.03827075 -0.060378785 -0.19577038 -394.80781 0 889100 -394.80781 -394.80781 -0.041680201 -0.04650752 -0.057479965 -0.021053119 -394.80781 0 889200 -394.80781 -394.80781 0.049898913 0.046606632 0.056911856 0.046178251 -394.80781 0 889300 -394.80781 -394.80781 -0.018865226 -0.025301709 -0.013678998 -0.01761497 -394.80781 0 889302 -394.80781 -394.80781 0.037820051 0.022468532 0.043874527 0.047117094 -394.80781 0 Loop time of 1.21918 on 1 procs for 817 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.804668303 -394.807808226 -394.807808226 Force two-norm initial, final = 0.553384 8.56335e-05 Force max component initial, final = 0.531657 5.66938e-05 Final line search alpha, max atom move = 1 5.66938e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0194 | 1.0194 | 1.0194 | 0.0 | 83.61 Neigh | 0.081814 | 0.081814 | 0.081814 | 0.0 | 6.71 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 1.86 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.07 Other | | 0.09424 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889302 -394.86184 -394.86184 -181.49827 -9.6639232 -59.914354 -474.91654 -394.86184 0 889400 -394.86539 -394.86539 28.978617 49.267799 24.495009 13.173044 -394.86539 0 889500 -394.86542 -394.86542 0.531868 0.40182069 0.27848151 0.91530179 -394.86542 0 889600 -394.86542 -394.86542 0.26007087 0.13205436 0.081600354 0.5665579 -394.86542 0 889700 -394.86542 -394.86542 -0.11089805 -0.06295051 -0.17183437 -0.097909253 -394.86542 0 889800 -394.86542 -394.86542 -0.0088490178 -0.052162085 0.00068610215 0.024928929 -394.86542 0 889900 -394.86542 -394.86542 0.027464769 0.01927059 0.030791626 0.032332092 -394.86542 0 890000 -394.86542 -394.86542 -0.0072316013 -0.0097319486 3.3034869e-05 -0.01199589 -394.86542 0 890100 -394.86542 -394.86542 2.0280809e-05 2.990038e-05 1.7052718e-05 1.388933e-05 -394.86542 0 890200 -394.86542 -394.86542 5.0628303e-06 5.9773335e-06 4.7432533e-06 4.4679041e-06 -394.86542 0 890300 -394.86542 -394.86542 1.1420874e-07 7.3058707e-08 1.3888273e-07 1.3068478e-07 -394.86542 0 890364 -394.86542 -394.86542 2.3382148e-09 -4.0198487e-09 -7.8986972e-10 1.1824363e-08 -394.86542 0 Loop time of 1.84408 on 1 procs for 1062 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.861838907 -394.865422396 -394.865422396 Force two-norm initial, final = 0.594816 1.6763e-11 Force max component initial, final = 0.571187 1.42227e-11 Final line search alpha, max atom move = 1 1.42227e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5364 | 1.5364 | 1.5364 | 0.0 | 83.32 Neigh | 0.053186 | 0.053186 | 0.053186 | 0.0 | 2.88 Comm | 0.074392 | 0.074392 | 0.074392 | 0.0 | 4.03 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.013805 | 0.013805 | 0.013805 | 0.0 | 0.75 Other | | 0.1661 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 890364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890364 -394.9308 -394.9308 -169.80999 45.203675 -66.301965 -488.33169 -394.9308 0 890400 -394.93443 -394.93443 15.631477 25.186835 45.73687 -24.029274 -394.93443 0 890500 -394.93466 -394.93466 1.3743611 1.5148444 1.2061938 1.402045 -394.93466 0 890600 -394.93466 -394.93466 -0.45598278 -1.0812496 0.4349793 -0.72167807 -394.93466 0 890700 -394.93466 -394.93466 -0.2022411 -0.43630961 0.077831085 -0.24824476 -394.93466 0 890800 -394.93466 -394.93466 0.017181564 -0.021181332 -0.23624271 0.30896874 -394.93466 0 890900 -394.93466 -394.93466 -0.074760955 -0.12977203 -0.051839853 -0.042670986 -394.93466 0 891000 -394.93466 -394.93466 -0.008062932 -0.0060778946 -0.0058494004 -0.012261501 -394.93466 0 891100 -394.93466 -394.93466 -0.0010461101 -0.0018810717 0.0035652342 -0.0048224929 -394.93466 0 891200 -394.93466 -394.93466 1.0137007e-05 2.3308276e-05 0.00015772144 -0.0001506187 -394.93466 0 891300 -394.93466 -394.93466 9.9199889e-07 -6.7065655e-07 -3.1818133e-05 3.5464787e-05 -394.93466 0 891354 -394.93466 -394.93466 -3.268185e-08 -1.2480547e-07 -1.6696406e-07 1.9372399e-07 -394.93466 0 Loop time of 1.82878 on 1 procs for 990 steps with 116 atoms 53.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.930803143 -394.934661898 -394.934661898 Force two-norm initial, final = 0.615516 8.36299e-10 Force max component initial, final = 0.587101 2.32943e-10 Final line search alpha, max atom move = 1 2.32943e-10 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6015 | 1.6015 | 1.6015 | 0.0 | 87.57 Neigh | 0.065985 | 0.065985 | 0.065985 | 0.0 | 3.61 Comm | 0.0277 | 0.0277 | 0.0277 | 0.0 | 1.51 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.05 Other | | 0.1324 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 891354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891354 -395.0092 -395.0092 -144.66905 141.50959 -73.069651 -502.4471 -395.0092 0 891400 -395.01313 -395.01313 42.982338 43.049109 80.956857 4.9410486 -395.01313 0 891500 -395.01339 -395.01339 1.9390366 -1.0489619 3.4002515 3.4658201 -395.01339 0 891600 -395.01339 -395.01339 1.0673643 0.55625742 1.2444506 1.401385 -395.01339 0 891700 -395.01339 -395.01339 1.4193396 2.6339544 1.6213891 0.0026750827 -395.01339 0 891800 -395.01339 -395.01339 -0.14236138 0.025440128 -0.17382315 -0.27870112 -395.01339 0 891900 -395.01339 -395.01339 -0.17837778 -0.080560758 -0.29675115 -0.15782143 -395.01339 0 892000 -395.01339 -395.01339 -0.047537652 -0.075444644 -0.046822493 -0.020345819 -395.01339 0 892100 -395.01339 -395.01339 -0.075314482 -0.14575768 -0.054925682 -0.025260089 -395.01339 0 892200 -395.01339 -395.01339 0.0048420803 0.019814188 0.0091651155 -0.014453063 -395.01339 0 892300 -395.01339 -395.01339 0.00030951155 -0.0010621745 0.00088893466 0.0011017745 -395.01339 0 892400 -395.01339 -395.01339 5.7178794e-06 5.6139701e-06 5.5440897e-06 5.9955785e-06 -395.01339 0 892500 -395.01339 -395.01339 -3.2801162e-09 -7.3149486e-08 8.0119591e-09 5.5297178e-08 -395.01339 0 892594 -395.01339 -395.01339 1.0487914e-09 1.2926432e-09 2.3360975e-09 -4.8236654e-10 -395.01339 0 Loop time of 1.87003 on 1 procs for 1240 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.009196086 -395.013391875 -395.013391875 Force two-norm initial, final = 0.655044 7.38569e-12 Force max component initial, final = 0.603861 2.80698e-12 Final line search alpha, max atom move = 1 2.80698e-12 Iterations, force evaluations = 1240 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6466 | 1.6466 | 1.6466 | 0.0 | 88.05 Neigh | 0.026857 | 0.026857 | 0.026857 | 0.0 | 1.44 Comm | 0.03188 | 0.03188 | 0.03188 | 0.0 | 1.70 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.01 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.06 Other | | 0.1633 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 892594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892594 -395.09208 -395.09208 -99.528371 205.79906 -59.731624 -444.65255 -395.09208 0 892600 -395.09432 -395.09432 -106.20506 -65.2525 -137.57323 -115.78944 -395.09432 0 892700 -395.09511 -395.09511 10.062897 6.3347702 14.856635 8.9972869 -395.09511 0 892800 -395.09512 -395.09512 0.31286206 1.0084269 -0.44934277 0.37950202 -395.09512 0 892900 -395.09512 -395.09512 0.5181416 0.5624292 0.23843847 0.75355713 -395.09512 0 893000 -395.09512 -395.09512 1.2308284 0.6301773 -0.20939979 3.2717078 -395.09512 0 893100 -395.09512 -395.09512 -0.082355409 -0.11909375 -0.12021743 -0.0077550416 -395.09512 0 893200 -395.09512 -395.09512 0.036457845 0.0027807854 0.18697946 -0.080386709 -395.09512 0 893300 -395.09512 -395.09512 0.005249441 0.01348733 -0.0064081915 0.0086691845 -395.09512 0 893400 -395.09512 -395.09512 -0.00038063899 -0.00044867919 0.0006046605 -0.0012978983 -395.09512 0 893500 -395.09512 -395.09512 -0.0020456086 -0.0013871037 -0.002217293 -0.002532429 -395.09512 0 893600 -395.09512 -395.09512 -0.00014218518 -0.00027918427 -0.00036358736 0.00021621607 -395.09512 0 893700 -395.09512 -395.09512 9.1034228e-06 0.00018228025 -3.3539331e-05 -0.00012143065 -395.09512 0 893800 -395.09512 -395.09512 -9.4061979e-08 3.0409957e-07 2.5970466e-07 -8.4599017e-07 -395.09512 0 893900 -395.09512 -395.09512 -2.34849e-08 -2.3893143e-08 -1.6309912e-08 -3.0251644e-08 -395.09512 0 893972 -395.09512 -395.09512 3.7691153e-09 6.5413488e-09 3.8408039e-09 9.2519306e-10 -395.09512 0 Loop time of 1.67857 on 1 procs for 1378 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.092079767 -395.095121863 -395.095121863 Force two-norm initial, final = 0.611817 9.63864e-12 Force max component initial, final = 0.534245 7.85472e-12 Final line search alpha, max atom move = 1 7.85472e-12 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4303 | 1.4303 | 1.4303 | 0.0 | 85.21 Neigh | 0.033836 | 0.033836 | 0.033836 | 0.0 | 2.02 Comm | 0.067202 | 0.067202 | 0.067202 | 0.0 | 4.00 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.02 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.08 Other | | 0.1456 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 893972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893972 -395.1697 -395.1697 -118.24099 72.346078 -36.352745 -390.7163 -395.1697 0 894000 -395.17175 -395.17175 -5.515109 -6.5206842 -2.7487466 -7.2758962 -395.17175 0 894100 -395.17188 -395.17188 -2.9476648 -1.5382468 -2.6145317 -4.690216 -395.17188 0 894200 -395.17189 -395.17189 -0.26938784 -0.27775979 -0.24898938 -0.28141434 -395.17189 0 894300 -395.17189 -395.17189 0.06657043 0.093468606 0.076891049 0.029351635 -395.17189 0 894400 -395.17189 -395.17189 -0.061771016 -0.13004948 -0.010827443 -0.044436128 -395.17189 0 894500 -395.17189 -395.17189 -0.043026813 -0.070641497 -0.041868151 -0.01657079 -395.17189 0 894600 -395.17189 -395.17189 -0.021204729 -0.0072096274 -0.037326762 -0.019077799 -395.17189 0 894700 -395.17189 -395.17189 -0.0056790547 0.0059909348 -0.0065943906 -0.016433708 -395.17189 0 894800 -395.17189 -395.17189 -0.002697985 -0.0066252164 0.0022776454 -0.0037463841 -395.17189 0 894900 -395.17189 -395.17189 -0.0018965294 -0.0046547087 -0.0032793731 0.0022444937 -395.17189 0 895000 -395.17189 -395.17189 -0.00079931181 -0.0020215453 -0.00078709047 0.00041070038 -395.17189 0 895100 -395.17189 -395.17189 8.4539863e-07 2.8559384e-05 -3.3467811e-05 7.4446221e-06 -395.17189 0 895175 -395.17189 -395.17189 -6.6540121e-09 3.9049183e-07 -5.1574429e-07 1.0529042e-07 -395.17189 0 Loop time of 1.81959 on 1 procs for 1203 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.169699073 -395.171886981 -395.171886981 Force two-norm initial, final = 0.497313 8.51204e-10 Force max component initial, final = 0.469367 6.19456e-10 Final line search alpha, max atom move = 1 6.19456e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5367 | 1.5367 | 1.5367 | 0.0 | 84.45 Neigh | 0.084958 | 0.084958 | 0.084958 | 0.0 | 4.67 Comm | 0.049053 | 0.049053 | 0.049053 | 0.0 | 2.70 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.06 Other | | 0.1475 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 95 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 : 895175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895175 -395.23805 -395.23805 -187.81753 -138.57516 -23.804774 -401.07264 -395.23805 0 895200 -395.24018 -395.24018 16.311625 6.2856407 30.933478 11.715755 -395.24018 0 895300 -395.24039 -395.24039 -2.7731334 -3.6942529 -2.7870725 -1.8380747 -395.24039 0 895400 -395.2404 -395.2404 -0.70455692 -1.3188623 -0.62023881 -0.17456966 -395.2404 0 895500 -395.2404 -395.2404 -0.33832091 0.0021284743 -0.39835527 -0.61873594 -395.2404 0 895600 -395.2404 -395.2404 0.046307317 0.080807703 -0.010219983 0.06833423 -395.2404 0 895700 -395.2404 -395.2404 0.082049359 0.14812942 0.012172491 0.08584616 -395.2404 0 895800 -395.2404 -395.2404 0.081628906 0.08879469 0.027850832 0.1282412 -395.2404 0 895900 -395.2404 -395.2404 -0.15551145 -0.12413766 -0.1551436 -0.18725308 -395.2404 0 896000 -395.2404 -395.2404 8.2570603e-05 -0.020276782 -0.01112485 0.031649345 -395.2404 0 896100 -395.2404 -395.2404 -0.039284538 -0.052708352 -0.085422893 0.020277632 -395.2404 0 896200 -395.2404 -395.2404 0.062361525 0.012625804 0.10529882 0.069159951 -395.2404 0 896300 -395.2404 -395.2404 -0.00098770756 0.0011547122 -0.0030184887 -0.0010993461 -395.2404 0 896400 -395.2404 -395.2404 -0.00020621987 -0.00072475669 -6.1821103e-05 0.00016791817 -395.2404 0 896500 -395.2404 -395.2404 -0.0007173802 -0.00098466974 -0.00069459434 -0.00047287652 -395.2404 0 896600 -395.2404 -395.2404 -5.4811483e-06 0.0001025319 -1.3488875e-05 -0.00010548647 -395.2404 0 896700 -395.2404 -395.2404 -3.9597342e-07 -3.8701323e-07 -5.6274023e-07 -2.381668e-07 -395.2404 0 896800 -395.2404 -395.2404 1.1710892e-09 5.4035808e-10 1.4174113e-09 1.5554981e-09 -395.2404 0 896900 -395.2404 -395.2404 4.0806023e-09 1.4206315e-09 7.7574836e-09 3.0636917e-09 -395.2404 0 896927 -395.2404 -395.2404 -9.6644835e-10 -7.3599008e-10 -1.1717404e-09 -9.9161458e-10 -395.2404 0 Loop time of 2.59729 on 1 procs for 1752 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.238051837 -395.240397253 -395.240397253 Force two-norm initial, final = 0.528049 2.46522e-12 Force max component initial, final = 0.481724 1.40683e-12 Final line search alpha, max atom move = 1 1.40683e-12 Iterations, force evaluations = 1752 3504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2447 | 2.2447 | 2.2447 | 0.0 | 86.42 Neigh | 0.043092 | 0.043092 | 0.043092 | 0.0 | 1.66 Comm | 0.086459 | 0.086459 | 0.086459 | 0.0 | 3.33 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.01 Modify | 0.0017006 | 0.0017006 | 0.0017006 | 0.0 | 0.07 Other | | 0.221 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 896927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896927 -395.29722 -395.29722 -234.06521 -278.86874 -11.336248 -411.99063 -395.29722 0 897000 -395.29978 -395.29978 -9.594852 -16.662115 -0.23188925 -11.890552 -395.29978 0 897100 -395.29983 -395.29983 -13.843742 -16.534137 -18.71757 -6.2795203 -395.29983 0 897200 -395.29983 -395.29983 -0.18655558 0.42570317 -0.066088205 -0.9192817 -395.29983 0 897300 -395.29983 -395.29983 0.19076761 0.090950154 0.29589799 0.18545468 -395.29983 0 897400 -395.29983 -395.29983 -0.019759211 0.020565243 -0.0062473771 -0.073595498 -395.29983 0 897500 -395.29983 -395.29983 0.022573088 0.02529038 0.020284023 0.022144862 -395.29983 0 897600 -395.29983 -395.29983 -0.0010931035 -0.0029380957 -0.001586236 0.0012450212 -395.29983 0 897700 -395.29983 -395.29983 -3.7052985e-07 -1.5402679e-05 3.7808257e-05 -2.3517168e-05 -395.29983 0 897800 -395.29983 -395.29983 6.831294e-09 8.4836601e-09 7.6694961e-09 4.3407258e-09 -395.29983 0 897900 -395.29983 -395.29983 -2.3627744e-09 -2.0021677e-09 -1.5259731e-09 -3.5601823e-09 -395.29983 0 897906 -395.29983 -395.29983 7.6506985e-10 2.5413869e-09 5.2899129e-10 -7.7516867e-10 -395.29983 0 Loop time of 1.6503 on 1 procs for 979 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.297215131 -395.299834825 -395.299834825 Force two-norm initial, final = 0.612935 4.53155e-12 Force max component initial, final = 0.494707 3.0512e-12 Final line search alpha, max atom move = 1 3.0512e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3891 | 1.3891 | 1.3891 | 0.0 | 84.17 Neigh | 0.080562 | 0.080562 | 0.080562 | 0.0 | 4.88 Comm | 0.042528 | 0.042528 | 0.042528 | 0.0 | 2.58 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.137 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 897906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897906 -395.34656 -395.34656 -229.11359 -326.00871 6.8063089 -368.13836 -395.34656 0 898000 -395.34854 -395.34854 -2.2292699 -7.3005676 1.6885178 -1.07576 -395.34854 0 898100 -395.34856 -395.34856 3.3841809 9.6753352 1.7224332 -1.2452256 -395.34856 0 898200 -395.34856 -395.34856 -0.10674758 -0.45140469 0.30639145 -0.17522951 -395.34856 0 898300 -395.34856 -395.34856 0.090518674 0.17019425 0.31774869 -0.21638692 -395.34856 0 898400 -395.34856 -395.34856 -0.035863198 -0.056444179 -0.032308646 -0.018836769 -395.34856 0 898500 -395.34856 -395.34856 -0.0096882919 -0.021069135 -0.012085922 0.0040901805 -395.34856 0 898600 -395.34856 -395.34856 -0.0041865141 0.0071866831 -0.0036908174 -0.016055408 -395.34856 0 898700 -395.34856 -395.34856 0.0032667455 0.0011081758 0.0041683132 0.0045237475 -395.34856 0 898800 -395.34856 -395.34856 1.567079e-06 -8.5814017e-06 1.2187799e-05 1.09484e-06 -395.34856 0 898900 -395.34856 -395.34856 4.5001841e-08 2.737398e-07 5.5601995e-08 -1.9433627e-07 -395.34856 0 899000 -395.34856 -395.34856 4.7906249e-08 5.0715541e-08 5.2926849e-08 4.0076357e-08 -395.34856 0 899100 -395.34856 -395.34856 -2.7858755e-09 -8.0817495e-09 -2.8062726e-09 2.5303956e-09 -395.34856 0 899200 -395.34856 -395.34856 -7.7707121e-09 3.5786771e-09 -1.0703076e-08 -1.6187737e-08 -395.34856 0 899228 -395.34856 -395.34856 2.0027909e-09 3.7794821e-09 -1.7185711e-11 2.2460763e-09 -395.34856 0 Loop time of 1.77135 on 1 procs for 1322 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.346561376 -395.348558761 -395.348558761 Force two-norm initial, final = 0.601978 5.36701e-12 Force max component initial, final = 0.441902 4.53656e-12 Final line search alpha, max atom move = 1 4.53656e-12 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5398 | 1.5398 | 1.5398 | 0.0 | 86.93 Neigh | 0.063087 | 0.063087 | 0.063087 | 0.0 | 3.56 Comm | 0.04367 | 0.04367 | 0.04367 | 0.0 | 2.47 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.02 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.08 Other | | 0.1231 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 85 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 : 899228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899228 -395.38041 -395.38041 -157.03799 -305.59319 46.496555 -212.01734 -395.38041 0 899300 -395.38099 -395.38099 2.2058513 3.4558759 -2.2948611 5.4565391 -395.38099 0 899400 -395.38101 -395.38101 0.32037323 -0.51883548 0.23262234 1.2473328 -395.38101 0 899500 -395.38101 -395.38101 -0.46441578 -0.13687485 -0.19120957 -1.0651629 -395.38101 0 899600 -395.38101 -395.38101 0.012286955 0.021230515 0.21747262 -0.20184227 -395.38101 0 899700 -395.38101 -395.38101 0.016362431 0.038290762 0.076008386 -0.065211856 -395.38101 0 899800 -395.38101 -395.38101 -0.042429584 -0.02931264 -0.057508831 -0.04046728 -395.38101 0 899900 -395.38101 -395.38101 -0.0010175111 -0.0031405695 7.0872404e-05 1.7163903e-05 -395.38101 0 900000 -395.38101 -395.38101 -0.0010054601 -0.0030250998 -0.00016363027 0.0001723497 -395.38101 0 900100 -395.38101 -395.38101 1.0600439e-05 -0.00017423404 -4.1445245e-05 0.0002474806 -395.38101 0 900200 -395.38101 -395.38101 0.00011948376 0.00019256257 -2.2688644e-05 0.00018857737 -395.38101 0 900300 -395.38101 -395.38101 3.1682397e-06 1.0212856e-05 1.2651974e-06 -1.9733337e-06 -395.38101 0 900400 -395.38101 -395.38101 1.5991612e-09 -3.9342442e-09 1.0168885e-08 -1.4371572e-09 -395.38101 0 900446 -395.38101 -395.38101 -1.1259722e-08 -1.538299e-08 -8.5286755e-09 -9.8675008e-09 -395.38101 0 Loop time of 2.37742 on 1 procs for 1218 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.380406892 -395.381008929 -395.381008929 Force two-norm initial, final = 0.454084 2.47205e-11 Force max component initial, final = 0.366711 1.84619e-11 Final line search alpha, max atom move = 1 1.84619e-11 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1019 | 2.1019 | 2.1019 | 0.0 | 88.41 Neigh | 0.030587 | 0.030587 | 0.030587 | 0.0 | 1.29 Comm | 0.047579 | 0.047579 | 0.047579 | 0.0 | 2.00 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.05 Other | | 0.1958 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 900446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900446 -395.39271 -395.39271 -24.786057 -167.03866 93.249749 -0.56926215 -395.39271 0 900500 -395.39281 -395.39281 4.9902314 4.6581568 1.0334526 9.2790846 -395.39281 0 900600 -395.39281 -395.39281 -0.97728901 -1.031666 -0.74662189 -1.1535792 -395.39281 0 900700 -395.39281 -395.39281 0.52026601 0.89297569 1.0434305 -0.3756082 -395.39281 0 900800 -395.39281 -395.39281 0.11205505 0.16973406 -0.079168984 0.24560008 -395.39281 0 900900 -395.39281 -395.39281 -0.017758249 -0.021436712 -0.025087756 -0.0067502789 -395.39281 0 901000 -395.39281 -395.39281 -0.017000064 -0.029661016 -0.0076490192 -0.013690156 -395.39281 0 901053 -395.39281 -395.39281 0.0065421354 0.0084151923 0.012588219 -0.0013770047 -395.39281 0 Loop time of 0.859728 on 1 procs for 607 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.392709754 -395.392809861 -395.392809861 Force two-norm initial, final = 0.230931 1.90534e-05 Force max component initial, final = 0.200404 1.50991e-05 Final line search alpha, max atom move = 1 1.50991e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73276 | 0.73276 | 0.73276 | 0.0 | 85.23 Neigh | 0.017849 | 0.017849 | 0.017849 | 0.0 | 2.08 Comm | 0.031336 | 0.031336 | 0.031336 | 0.0 | 3.64 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.07 Other | | 0.07704 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 901053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901053 -395.38323 -395.38323 102.03276 1.5159713 135.16434 169.41797 -395.38323 0 901100 -395.38367 -395.38367 -10.773917 -11.703258 -17.666036 -2.9524557 -395.38367 0 901200 -395.38368 -395.38368 -0.014932628 -0.013519463 0.23481392 -0.26609234 -395.38368 0 901300 -395.38368 -395.38368 -0.22361565 -0.16784726 -0.31442933 -0.18857036 -395.38368 0 901400 -395.38368 -395.38368 -0.00095667766 0.088548407 0.011423452 -0.10284189 -395.38368 0 901500 -395.38368 -395.38368 -0.08068218 0.0024062312 -0.13325862 -0.11119415 -395.38368 0 901600 -395.38368 -395.38368 -0.016922882 -0.034695496 0.0049463508 -0.021019499 -395.38368 0 901700 -395.38368 -395.38368 -0.0028915708 -0.005429541 -0.0034783266 0.0002331552 -395.38368 0 901800 -395.38368 -395.38368 -0.0047981971 -0.006017414 -0.0037028953 -0.0046742819 -395.38368 0 901900 -395.38368 -395.38368 -1.5148503e-05 6.0211721e-05 -0.00014711565 4.1458417e-05 -395.38368 0 902000 -395.38368 -395.38368 -2.0414368e-07 -2.4472933e-07 -1.7336039e-07 -1.9434131e-07 -395.38368 0 902100 -395.38368 -395.38368 3.9741793e-09 -9.697223e-09 3.9511846e-08 -1.7892085e-08 -395.38368 0 902193 -395.38368 -395.38368 2.8688055e-10 2.8551247e-10 2.8940509e-10 2.8572407e-10 -395.38368 0 Loop time of 1.46016 on 1 procs for 1140 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.383228722 -395.383681434 -395.383681434 Force two-norm initial, final = 0.268959 1.1392e-12 Force max component initial, final = 0.203252 3.47202e-13 Final line search alpha, max atom move = 1 3.47202e-13 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3104 | 1.3104 | 1.3104 | 0.0 | 89.75 Neigh | 0.011042 | 0.011042 | 0.011042 | 0.0 | 0.76 Comm | 0.032525 | 0.032525 | 0.032525 | 0.0 | 2.23 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.02 Modify | 0.0011928 | 0.0011928 | 0.0011928 | 0.0 | 0.08 Other | | 0.1047 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 902193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902193 -395.35353 -395.35353 160.07827 79.142596 149.41968 251.67254 -395.35353 0 902200 -395.35409 -395.35409 -3.1321773 -27.612606 5.5597608 12.656313 -395.35409 0 902300 -395.35427 -395.35427 1.2176043 2.6133043 0.16941546 0.87009319 -395.35427 0 902400 -395.35428 -395.35428 0.021072348 -0.017225419 -0.096859182 0.17730165 -395.35428 0 902500 -395.35428 -395.35428 0.068254782 0.022519783 0.12053444 0.061710124 -395.35428 0 902600 -395.35428 -395.35428 0.082290612 0.04829792 0.072882442 0.12569147 -395.35428 0 902700 -395.35428 -395.35428 0.005434447 0.006328945 0.0061924388 0.003781957 -395.35428 0 902800 -395.35428 -395.35428 0.0057972667 0.0057140195 0.014979782 -0.0033020016 -395.35428 0 902900 -395.35428 -395.35428 0.012620114 0.018398674 0.011470498 0.0079911707 -395.35428 0 903000 -395.35428 -395.35428 -0.00015873795 0.0019795958 -0.0019451403 -0.00051066932 -395.35428 0 903100 -395.35428 -395.35428 -6.9992292e-05 0.00030108175 -0.00047606902 -3.4989603e-05 -395.35428 0 903200 -395.35428 -395.35428 -2.5006425e-05 -3.1869135e-05 -0.00011732335 7.4173205e-05 -395.35428 0 903300 -395.35428 -395.35428 4.0186218e-07 -5.054982e-07 -2.4524342e-06 4.163519e-06 -395.35428 0 903372 -395.35428 -395.35428 -2.9991287e-08 -1.4775196e-08 -2.6127641e-08 -4.9071023e-08 -395.35428 0 Loop time of 1.50808 on 1 procs for 1179 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.353531131 -395.354279402 -395.354279402 Force two-norm initial, final = 0.373967 1.01279e-10 Force max component initial, final = 0.301967 5.88787e-11 Final line search alpha, max atom move = 1 5.88787e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2889 | 1.2889 | 1.2889 | 0.0 | 85.47 Neigh | 0.022934 | 0.022934 | 0.022934 | 0.0 | 1.52 Comm | 0.033789 | 0.033789 | 0.033789 | 0.0 | 2.24 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0012994 | 0.0012994 | 0.0012994 | 0.0 | 0.09 Other | | 0.1608 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 903372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903372 -395.30654 -395.30654 188.54955 107.69467 142.7936 315.16038 -395.30654 0 903400 -395.30752 -395.30752 2.4869133 -9.6798093 47.196776 -30.056227 -395.30752 0 903500 -395.30761 -395.30761 3.6606764 9.0633939 4.4498274 -2.531192 -395.30761 0 903600 -395.30761 -395.30761 0.026372997 0.23424697 -0.14741882 -0.0077091526 -395.30761 0 903700 -395.30761 -395.30761 -0.12705302 -0.037102141 -0.22200263 -0.12205428 -395.30761 0 903800 -395.30761 -395.30761 -0.028516146 0.00058907378 -0.071115025 -0.015022487 -395.30761 0 903900 -395.30761 -395.30761 -0.04132714 0.00055101031 -0.063810445 -0.060721985 -395.30761 0 904000 -395.30761 -395.30761 -0.043224101 -0.060847286 -0.070777002 0.001951986 -395.30761 0 904100 -395.30761 -395.30761 0.013502812 -0.064889149 -0.0010988517 0.10649644 -395.30761 0 904200 -395.30761 -395.30761 0.081028721 0.065738778 0.071197574 0.10614981 -395.30761 0 904300 -395.30761 -395.30761 0.013189312 0.038096224 0.009291599 -0.0078198873 -395.30761 0 904400 -395.30761 -395.30761 0.014952009 0.029037024 -0.01180588 0.027624882 -395.30761 0 904500 -395.30761 -395.30761 -0.0003266718 -0.010485645 0.0029900025 0.0065156272 -395.30761 0 904600 -395.30761 -395.30761 -8.5304929e-05 -0.00044471705 -0.00027489328 0.00046369554 -395.30761 0 904700 -395.30761 -395.30761 0.00017494575 0.0005985919 -0.0005011394 0.00042738475 -395.30761 0 904800 -395.30761 -395.30761 5.1449965e-05 -0.00020540149 0.00025498598 0.0001047654 -395.30761 0 904900 -395.30761 -395.30761 3.1682822e-07 4.8540889e-07 2.3491238e-07 2.301634e-07 -395.30761 0 905000 -395.30761 -395.30761 -9.4069393e-10 1.9705182e-09 -1.5031803e-09 -3.2894197e-09 -395.30761 0 905010 -395.30761 -395.30761 -2.0246306e-09 -1.8393626e-09 -2.3227433e-09 -1.9117859e-09 -395.30761 0 Loop time of 2.58793 on 1 procs for 1638 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.306539688 -395.30761117 -395.30761117 Force two-norm initial, final = 0.445906 4.31089e-12 Force max component initial, final = 0.378209 2.78797e-12 Final line search alpha, max atom move = 1 2.78797e-12 Iterations, force evaluations = 1638 3276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2672 | 2.2672 | 2.2672 | 0.0 | 87.61 Neigh | 0.048787 | 0.048787 | 0.048787 | 0.0 | 1.89 Comm | 0.059981 | 0.059981 | 0.059981 | 0.0 | 2.32 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.01 Modify | 0.0018017 | 0.0018017 | 0.0018017 | 0.0 | 0.07 Other | | 0.2098 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 78 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 : 905010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905010 -395.25039 -395.25039 226.84337 150.14384 125.62975 404.75654 -395.25039 0 905100 -395.25222 -395.25222 2.3654431 -4.0422407 2.6996845 8.4388856 -395.25222 0 905200 -395.25225 -395.25225 0.77795591 1.4515763 0.5736188 0.30867267 -395.25225 0 905300 -395.25225 -395.25225 0.18936185 -0.046742265 0.15073369 0.46409414 -395.25225 0 905400 -395.25225 -395.25225 -0.2104552 -0.063067751 -0.4280417 -0.14025615 -395.25225 0 905500 -395.25225 -395.25225 -0.14190047 -0.053553694 -0.18967649 -0.18247121 -395.25225 0 905600 -395.25225 -395.25225 -0.13656315 -0.11944595 -0.18192659 -0.10831691 -395.25225 0 905700 -395.25225 -395.25225 -0.080196913 -0.11674262 -0.069817213 -0.054030906 -395.25225 0 905800 -395.25225 -395.25225 -0.0018640731 -0.0064586651 -0.0072635772 0.008130023 -395.25225 0 905900 -395.25225 -395.25225 -0.0072417479 -0.0054875788 0.0060810445 -0.022318709 -395.25225 0 906000 -395.25225 -395.25225 -0.0094320503 -0.011440774 -0.011297314 -0.0055580634 -395.25225 0 906100 -395.25225 -395.25225 0.0060411118 0.0052385546 0.0070540351 0.0058307458 -395.25225 0 906200 -395.25225 -395.25225 7.5427986e-07 2.2811249e-06 -2.5504063e-05 2.5485778e-05 -395.25225 0 906220 -395.25225 -395.25225 4.6553331e-07 1.3323721e-05 -3.2433227e-05 2.0506105e-05 -395.25225 0 Loop time of 1.6967 on 1 procs for 1210 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.25038523 -395.252246546 -395.252246546 Force two-norm initial, final = 0.553715 1.11679e-07 Force max component initial, final = 0.485834 3.89439e-08 Final line search alpha, max atom move = 1 3.89439e-08 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4331 | 1.4331 | 1.4331 | 0.0 | 84.46 Neigh | 0.065355 | 0.065355 | 0.065355 | 0.0 | 3.85 Comm | 0.044425 | 0.044425 | 0.044425 | 0.0 | 2.62 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.07 Other | | 0.1525 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 95 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 : 906220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906220 -395.19626 -395.19626 203.15088 132.68645 96.677622 380.08858 -395.19626 0 906300 -395.19784 -395.19784 -8.3179471 -4.9326224 -11.606868 -8.4143511 -395.19784 0 906400 -395.19787 -395.19787 -0.1402628 -0.21294053 -0.088673399 -0.11917448 -395.19787 0 906500 -395.19787 -395.19787 -0.078946515 0.050609146 -0.2776425 -0.0098061886 -395.19787 0 906600 -395.19787 -395.19787 0.065926047 0.17166615 0.066427049 -0.040315054 -395.19787 0 906700 -395.19787 -395.19787 0.039356648 0.035146676 0.040853429 0.042069838 -395.19787 0 906710 -395.19787 -395.19787 0.0027218055 -0.0077144047 -0.011201225 0.027081047 -395.19787 0 Loop time of 0.838344 on 1 procs for 490 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.196259895 -395.197865682 -395.197865682 Force two-norm initial, final = 0.509975 4.56188e-05 Force max component initial, final = 0.456355 3.25143e-05 Final line search alpha, max atom move = 1 3.25143e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65539 | 0.65539 | 0.65539 | 0.0 | 78.18 Neigh | 0.06444 | 0.06444 | 0.06444 | 0.0 | 7.69 Comm | 0.030334 | 0.030334 | 0.030334 | 0.0 | 3.62 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.06 Other | | 0.08753 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 906710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906710 -395.14655 -395.14655 125.45193 49.350559 64.327242 262.678 -395.14655 0 906800 -395.14722 -395.14722 -1.0002092 -5.1941975 0.61593253 1.5776373 -395.14722 0 906900 -395.14723 -395.14723 2.8463826 3.6162427 2.3633164 2.5595886 -395.14723 0 907000 -395.14723 -395.14723 -0.031245608 0.0074553448 -0.051294083 -0.049898086 -395.14723 0 907100 -395.14723 -395.14723 -0.00042190661 0.0015424951 -0.0019505271 -0.0008576878 -395.14723 0 907200 -395.14723 -395.14723 -0.00015011039 -2.8492239e-05 -0.00017788427 -0.00024395464 -395.14723 0 907300 -395.14723 -395.14723 -1.0710749e-06 -4.6411173e-06 -2.525259e-06 3.9531516e-06 -395.14723 0 907400 -395.14723 -395.14723 -6.513889e-07 -6.0885419e-07 -6.7421478e-07 -6.7109773e-07 -395.14723 0 907437 -395.14723 -395.14723 2.1880928e-07 3.9498379e-07 -1.0818455e-09 2.625259e-07 -395.14723 0 Loop time of 0.782693 on 1 procs for 727 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.14654876 -395.14723453 -395.14723453 Force two-norm initial, final = 0.337703 7.81207e-10 Force max component initial, final = 0.315467 4.74433e-10 Final line search alpha, max atom move = 1 4.74433e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66731 | 0.66731 | 0.66731 | 0.0 | 85.26 Neigh | 0.027074 | 0.027074 | 0.027074 | 0.0 | 3.46 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 2.75 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.02 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.10 Other | | 0.06584 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 907437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907437 -395.10303 -395.10303 83.101915 8.0012488 42.089902 199.21459 -395.10303 0 907500 -395.10336 -395.10336 -1.6145275 -8.1501416 3.6687042 -0.36214505 -395.10336 0 907600 -395.10338 -395.10338 -0.61626469 -1.2094143 0.37002922 -1.009409 -395.10338 0 907700 -395.10338 -395.10338 -0.24118576 0.089869201 -0.13924526 -0.67418121 -395.10338 0 907800 -395.10338 -395.10338 0.048906874 0.037672148 0.030614187 0.078434289 -395.10338 0 907900 -395.10338 -395.10338 0.013868756 0.039840646 -0.00031093925 0.0020765615 -395.10338 0 907970 -395.10338 -395.10338 -0.0048377687 -0.0059228672 -0.005452136 -0.003138303 -395.10338 0 Loop time of 0.830259 on 1 procs for 533 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103033567 -395.103375748 -395.103375748 Force two-norm initial, final = 0.249017 1.04361e-05 Force max component initial, final = 0.239289 7.11527e-06 Final line search alpha, max atom move = 1 7.11527e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71839 | 0.71839 | 0.71839 | 0.0 | 86.53 Neigh | 0.022986 | 0.022986 | 0.022986 | 0.0 | 2.77 Comm | 0.016026 | 0.016026 | 0.016026 | 0.0 | 1.93 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.04 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.07 Other | | 0.07196 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 907970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907970 -395.06986 -395.06986 64.050503 -1.2138362 29.717605 163.64774 -395.06986 0 908000 -395.07003 -395.07003 -1.5371096 -1.0577414 -1.8314341 -1.7221532 -395.07003 0 908100 -395.07006 -395.07006 -2.9990614 -3.3352124 -1.7903071 -3.8716646 -395.07006 0 908200 -395.07006 -395.07006 0.088951839 0.084271272 0.13532082 0.047263424 -395.07006 0 908300 -395.07006 -395.07006 0.15439864 0.13553572 0.068065363 0.25959485 -395.07006 0 908400 -395.07006 -395.07006 -0.041816595 -0.011212841 -0.040612041 -0.073624904 -395.07006 0 908500 -395.07006 -395.07006 -0.0045111601 -0.0017506306 -0.0032936453 -0.0084892044 -395.07006 0 908600 -395.07006 -395.07006 -0.00023881409 -0.00040747992 0.00021157563 -0.00052053797 -395.07006 0 908665 -395.07006 -395.07006 0.0010645505 0.0017501282 0.0010101659 0.00043335735 -395.07006 0 Loop time of 1.45461 on 1 procs for 695 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069862021 -395.070055958 -395.070055958 Force two-norm initial, final = 0.202039 2.63005e-06 Force max component initial, final = 0.19659 2.10267e-06 Final line search alpha, max atom move = 1 2.10267e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2093 | 1.2093 | 1.2093 | 0.0 | 83.13 Neigh | 0.038097 | 0.038097 | 0.038097 | 0.0 | 2.62 Comm | 0.10361 | 0.10361 | 0.10361 | 0.0 | 7.12 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.05 Other | | 0.1027 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 908665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908665 -395.04992 -395.04992 45.421451 -2.9841939 10.968799 128.27975 -395.04992 0 908700 -395.05001 -395.05001 -4.0075102 0.21211498 -16.405835 4.1711897 -395.05001 0 908800 -395.05002 -395.05002 0.083404718 0.045965209 0.092729812 0.11151913 -395.05002 0 908900 -395.05002 -395.05002 0.35612171 0.32575649 0.39441288 0.34819576 -395.05002 0 909000 -395.05002 -395.05002 -8.095804e-05 0.0053484608 -0.017419341 0.011828007 -395.05002 0 909100 -395.05002 -395.05002 -0.014822635 -0.01292027 -0.017927362 -0.013620273 -395.05002 0 909185 -395.05002 -395.05002 0.00016606146 0.00019649366 0.00023226034 6.9430384e-05 -395.05002 0 Loop time of 1.11596 on 1 procs for 520 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.049923718 -395.050018062 -395.050018062 Force two-norm initial, final = 0.155593 4.16053e-07 Force max component initial, final = 0.154116 2.79071e-07 Final line search alpha, max atom move = 1 2.79071e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97525 | 0.97525 | 0.97525 | 0.0 | 87.39 Neigh | 0.031909 | 0.031909 | 0.031909 | 0.0 | 2.86 Comm | 0.015413 | 0.015413 | 0.015413 | 0.0 | 1.38 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.016213 | 0.016213 | 0.016213 | 0.0 | 1.45 Other | | 0.07705 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 38 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 : 909185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909185 -395.04446 -395.04446 24.920642 -4.8007658 -5.787282 85.349973 -395.04446 0 909200 -395.04449 -395.04449 1.0730276 -6.9202405 6.4490301 3.6902933 -395.04449 0 909300 -395.0445 -395.0445 0.15064817 0.051899787 0.29552542 0.10451932 -395.0445 0 909400 -395.0445 -395.0445 -0.23780132 -0.68010515 0.049536644 -0.082835463 -395.0445 0 909500 -395.0445 -395.0445 0.073142999 0.084473163 0.089848231 0.045107604 -395.0445 0 909584 -395.0445 -395.0445 0.0058412381 -0.0069460762 0.015764141 0.0087056493 -395.0445 0 Loop time of 0.611926 on 1 procs for 399 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044458165 -395.044502101 -395.044502101 Force two-norm initial, final = 0.104 2.39864e-05 Force max component initial, final = 0.102547 1.89419e-05 Final line search alpha, max atom move = 1 1.89419e-05 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52108 | 0.52108 | 0.52108 | 0.0 | 85.15 Neigh | 0.044623 | 0.044623 | 0.044623 | 0.0 | 7.29 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 2.47 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.06 Other | | 0.03066 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 909584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909584 -395.05282 -395.05282 -6.1743918 -20.72339 -19.987357 22.187572 -395.05282 0 909600 -395.05289 -395.05289 -0.39600645 -0.66272304 -8.3872286 7.8619322 -395.05289 0 909700 -395.05289 -395.05289 0.34303839 -0.033695614 0.73856416 0.32424663 -395.05289 0 909800 -395.05289 -395.05289 0.11610221 0.0063171316 0.30983434 0.032155146 -395.05289 0 909900 -395.05289 -395.05289 0.42931479 0.61212791 0.58403206 0.091784396 -395.05289 0 910000 -395.05289 -395.05289 -0.18114022 0.022675281 -0.25702955 -0.3090664 -395.05289 0 910100 -395.05289 -395.05289 -0.11127757 -0.18418615 -0.090531553 -0.059115007 -395.05289 0 910200 -395.05289 -395.05289 -0.07835814 -0.054149194 -0.15087326 -0.030051968 -395.05289 0 910300 -395.05289 -395.05289 -0.081424649 -0.081577828 -0.38586531 0.22316919 -395.05289 0 910400 -395.05289 -395.05289 0.080330846 0.089479846 0.077604605 0.073908088 -395.05289 0 910500 -395.05289 -395.05289 0.0031981663 -0.0059912408 0.0067950542 0.0087906856 -395.05289 0 910600 -395.05289 -395.05289 0.022172683 0.032368715 0.018900495 0.015248838 -395.05289 0 910677 -395.05289 -395.05289 -0.00066561707 0.00013295247 -0.0045178456 0.0023880419 -395.05289 0 Loop time of 1.03029 on 1 procs for 1093 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 = -395.052820421 -395.052892502 -395.052892502 Force two-norm initial, final = 0.0525018 6.22088e-06 Force max component initial, final = 0.0266591 5.42833e-06 Final line search alpha, max atom move = 1 5.42833e-06 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9087 | 0.9087 | 0.9087 | 0.0 | 88.20 Neigh | 0.006567 | 0.006567 | 0.006567 | 0.0 | 0.64 Comm | 0.027158 | 0.027158 | 0.027158 | 0.0 | 2.64 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.02 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.10 Other | | 0.08658 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 18 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 : 910677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910677 -395.07234 -395.07234 -64.792477 -69.667611 -49.453793 -75.256028 -395.07234 0 910700 -395.07263 -395.07263 -7.7143987 -8.0558586 4.3353168 -19.422654 -395.07263 0 910800 -395.07265 -395.07265 -0.089228847 -0.10501668 -0.18417624 0.021506386 -395.07265 0 910900 -395.07265 -395.07265 0.72865382 0.38573526 1.0717608 0.72846535 -395.07265 0 911000 -395.07265 -395.07265 0.41631847 0.13748353 0.2978652 0.81360668 -395.07265 0 911100 -395.07265 -395.07265 0.26572898 0.34346518 0.27837419 0.17534757 -395.07265 0 911200 -395.07265 -395.07265 0.14030285 0.11859967 0.083118962 0.21918992 -395.07265 0 911300 -395.07265 -395.07265 0.11694773 0.13353142 0.13906535 0.0782464 -395.07265 0 911400 -395.07265 -395.07265 -0.029810202 0.0047119021 0.0012530974 -0.095395606 -395.07265 0 911500 -395.07265 -395.07265 -0.082697249 -0.11775524 -0.10595132 -0.024385189 -395.07265 0 911600 -395.07265 -395.07265 -0.085032709 -0.099612129 -0.10997719 -0.045508807 -395.07265 0 911700 -395.07265 -395.07265 -0.047859919 -0.083628624 -0.03526077 -0.024690364 -395.07265 0 911800 -395.07265 -395.07265 0.04123359 0.011852169 0.066059629 0.04578897 -395.07265 0 911900 -395.07265 -395.07265 0.0019951639 0.0021220507 0.0016496983 0.0022137427 -395.07265 0 912000 -395.07265 -395.07265 0.0015771458 0.0027531275 0.00073611002 0.0012421999 -395.07265 0 912100 -395.07265 -395.07265 -1.1291925e-05 -1.1461208e-05 -1.1584593e-05 -1.0829974e-05 -395.07265 0 912200 -395.07265 -395.07265 -9.4304396e-08 4.0854126e-08 -2.8966689e-07 -3.4100426e-08 -395.07265 0 912300 -395.07265 -395.07265 4.0777177e-09 5.52137e-09 1.6824633e-09 5.02932e-09 -395.07265 0 912319 -395.07265 -395.07265 -3.4045825e-09 -4.29706e-09 -3.3143384e-09 -2.602349e-09 -395.07265 0 Loop time of 2.75592 on 1 procs for 1642 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072343436 -395.072654032 -395.072654032 Force two-norm initial, final = 0.147081 8.25782e-12 Force max component initial, final = 0.090421 5.16279e-12 Final line search alpha, max atom move = 1 5.16279e-12 Iterations, force evaluations = 1642 3284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4785 | 2.4785 | 2.4785 | 0.0 | 89.93 Neigh | 0.010046 | 0.010046 | 0.010046 | 0.0 | 0.36 Comm | 0.071845 | 0.071845 | 0.071845 | 0.0 | 2.61 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.01 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.06 Other | | 0.1935 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 912319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912319 -395.09998 -395.09998 -149.49277 -147.79531 -89.918581 -210.76442 -395.09998 0 912400 -395.10108 -395.10108 3.2770148 2.0750299 3.7311294 4.024885 -395.10108 0 912500 -395.1011 -395.1011 -0.57629138 -0.50934708 -0.44637481 -0.77315226 -395.1011 0 912600 -395.1011 -395.1011 0.26483364 0.1874898 0.3848264 0.22218474 -395.1011 0 912700 -395.1011 -395.1011 -0.019345949 -0.023762072 -0.022198815 -0.012076961 -395.1011 0 912800 -395.1011 -395.1011 -0.0022145997 0.00060645647 -0.0046402469 -0.0026100085 -395.1011 0 912900 -395.1011 -395.1011 -0.0020864318 -0.0010510323 -0.0005367529 -0.0046715102 -395.1011 0 913000 -395.1011 -395.1011 -0.00642921 -0.0054041916 -0.008640339 -0.0052430995 -395.1011 0 913100 -395.1011 -395.1011 0.00065512801 0.00088354664 -0.00045389691 0.0015357343 -395.1011 0 913200 -395.1011 -395.1011 -8.7777744e-05 -0.00072728428 0.00022052176 0.00024342929 -395.1011 0 913300 -395.1011 -395.1011 1.6466613e-05 1.0640018e-05 0.00010488664 -6.6126823e-05 -395.1011 0 913400 -395.1011 -395.1011 2.287373e-07 -7.9690782e-07 1.6460105e-06 -1.6289071e-07 -395.1011 0 913500 -395.1011 -395.1011 -1.6311966e-10 -4.2601369e-10 1.5550128e-08 -1.5613473e-08 -395.1011 0 913600 -395.1011 -395.1011 -5.6295776e-09 -5.641373e-09 -7.6687443e-09 -3.5786155e-09 -395.1011 0 913621 -395.1011 -395.1011 -1.4092135e-09 -1.5949227e-09 -1.3297282e-09 -1.3029896e-09 -395.1011 0 Loop time of 1.75224 on 1 procs for 1302 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.099977232 -395.101096155 -395.101096155 Force two-norm initial, final = 0.340301 3.38542e-12 Force max component initial, final = 0.253207 1.91587e-12 Final line search alpha, max atom move = 1 1.91587e-12 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5252 | 1.5252 | 1.5252 | 0.0 | 87.04 Neigh | 0.037847 | 0.037847 | 0.037847 | 0.0 | 2.16 Comm | 0.036613 | 0.036613 | 0.036613 | 0.0 | 2.09 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0013397 | 0.0013397 | 0.0013397 | 0.0 | 0.08 Other | | 0.151 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 913621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913621 -395.13456 -395.13456 -212.45796 -190.14531 -129.60984 -317.61875 -395.13456 0 913700 -395.13639 -395.13639 0.98266345 -3.7140978 7.6987606 -1.0366724 -395.13639 0 913800 -395.13642 -395.13642 -0.3840674 -0.64373463 0.70356965 -1.2120372 -395.13642 0 913900 -395.13642 -395.13642 -1.3248152 -2.2648734 -1.4492749 -0.26029731 -395.13642 0 914000 -395.13642 -395.13642 0.12579998 0.08060096 0.26396224 0.032836746 -395.13642 0 914100 -395.13642 -395.13642 -0.33470599 -0.27799567 -0.43806521 -0.28805708 -395.13642 0 914181 -395.13642 -395.13642 -0.01895219 -0.0332115 -0.018066453 -0.005578617 -395.13642 0 Loop time of 0.90219 on 1 procs for 560 steps with 116 atoms 68.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.134557578 -395.136419035 -395.136419035 Force two-norm initial, final = 0.486326 4.80094e-05 Force max component initial, final = 0.381479 3.9881e-05 Final line search alpha, max atom move = 1 3.9881e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77903 | 0.77903 | 0.77903 | 0.0 | 86.35 Neigh | 0.037367 | 0.037367 | 0.037367 | 0.0 | 4.14 Comm | 0.018058 | 0.018058 | 0.018058 | 0.0 | 2.00 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.07 Other | | 0.06704 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 914181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914181 -395.16913 -395.16913 -176.46733 -118.54348 -155.00684 -255.85168 -395.16913 0 914200 -395.17004 -395.17004 -3.2453028 16.366375 -24.842763 -1.2595205 -395.17004 0 914300 -395.17016 -395.17016 -0.28798566 -2.7615596 -1.1105013 3.0081039 -395.17016 0 914400 -395.17016 -395.17016 -0.26666022 -0.63372357 0.30437538 -0.47063247 -395.17016 0 914500 -395.17016 -395.17016 -0.074794317 -0.099832191 -0.13722188 0.012671117 -395.17016 0 914600 -395.17016 -395.17016 -0.0083124708 -0.018239522 0.0038286967 -0.010526587 -395.17016 0 914700 -395.17016 -395.17016 -0.0048411561 -0.010177117 -0.00012641431 -0.0042199369 -395.17016 0 914800 -395.17016 -395.17016 -0.003640676 -0.00050805926 -0.0026751414 -0.0077388274 -395.17016 0 914845 -395.17016 -395.17016 0.0052160237 0.0031596741 0.0068060468 0.0056823501 -395.17016 0 Loop time of 1.32829 on 1 procs for 664 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.169127565 -395.170164251 -395.170164251 Force two-norm initial, final = 0.397773 1.36465e-05 Force max component initial, final = 0.307191 8.17013e-06 Final line search alpha, max atom move = 1 8.17013e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0772 | 1.0772 | 1.0772 | 0.0 | 81.10 Neigh | 0.060603 | 0.060603 | 0.060603 | 0.0 | 4.56 Comm | 0.058928 | 0.058928 | 0.058928 | 0.0 | 4.44 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.05 Other | | 0.1307 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 914845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914845 -395.19261 -395.19261 -140.70885 -56.671461 -163.84364 -201.61146 -395.19261 0 914900 -395.19322 -395.19322 -3.4484817 -4.5116915 -2.9782058 -2.8555479 -395.19322 0 915000 -395.19324 -395.19324 2.1179539 3.4633127 2.2602942 0.63025492 -395.19324 0 915100 -395.19324 -395.19324 0.23559246 0.28635239 0.41931884 0.0011061658 -395.19324 0 915200 -395.19324 -395.19324 0.00096769248 -0.0030722953 -0.013259541 0.019234914 -395.19324 0 915300 -395.19324 -395.19324 0.049895243 0.076848602 0.014190105 0.058647022 -395.19324 0 915400 -395.19324 -395.19324 -0.002672006 -0.001150182 -0.0040753655 -0.0027904706 -395.19324 0 915443 -395.19324 -395.19324 9.5786604e-05 0.00015690904 5.5263737e-05 7.5187038e-05 -395.19324 0 Loop time of 0.570298 on 1 procs for 598 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 = -395.192612539 -395.193239873 -395.193239873 Force two-norm initial, final = 0.32731 2.81624e-07 Force max component initial, final = 0.242006 1.88298e-07 Final line search alpha, max atom move = 1 1.88298e-07 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4973 | 0.4973 | 0.4973 | 0.0 | 87.20 Neigh | 0.013079 | 0.013079 | 0.013079 | 0.0 | 2.29 Comm | 0.015242 | 0.015242 | 0.015242 | 0.0 | 2.67 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.11 Other | | 0.04395 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 915443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915443 -395.20196 -395.20196 -84.800068 36.003376 -145.55823 -144.84535 -395.20196 0 915500 -395.2023 -395.2023 -8.2907417 -13.929857 -10.797085 -0.14528381 -395.2023 0 915600 -395.20231 -395.20231 -1.1168709 -2.4356637 -1.119723 0.20477409 -395.20231 0 915700 -395.20231 -395.20231 -1.5598255 0.022871057 -0.85557564 -3.846772 -395.20231 0 915800 -395.20232 -395.20232 -0.18084272 -0.91237565 0.66405148 -0.29420399 -395.20232 0 915900 -395.20232 -395.20232 0.16035324 0.4096702 0.036669423 0.034720102 -395.20232 0 916000 -395.20232 -395.20232 0.019949785 0.015954178 0.037761528 0.0061336508 -395.20232 0 916100 -395.20232 -395.20232 0.029783759 0.045408958 0.067270942 -0.023328623 -395.20232 0 916200 -395.20232 -395.20232 0.00036133484 -0.0014598399 0.00038360598 0.0021602385 -395.20232 0 916300 -395.20232 -395.20232 -7.3867778e-05 -0.00035597703 -0.00040716216 0.00054153586 -395.20232 0 916400 -395.20232 -395.20232 -2.1424335e-06 -2.7226766e-06 -3.4280009e-06 -2.7662309e-07 -395.20232 0 916500 -395.20232 -395.20232 -3.3743391e-07 -3.7449296e-07 -3.237763e-07 -3.1403245e-07 -395.20232 0 916600 -395.20232 -395.20232 2.5315274e-08 2.5294205e-08 2.5581759e-08 2.5069858e-08 -395.20232 0 916637 -395.20232 -395.20232 7.8983805e-09 -1.3138555e-08 6.6007904e-08 -2.9174208e-08 -395.20232 0 Loop time of 1.59244 on 1 procs for 1194 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.20195897 -395.202317206 -395.202317206 Force two-norm initial, final = 0.255475 8.82775e-11 Force max component initial, final = 0.174687 7.9219e-11 Final line search alpha, max atom move = 1 7.9219e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3702 | 1.3702 | 1.3702 | 0.0 | 86.04 Neigh | 0.024647 | 0.024647 | 0.024647 | 0.0 | 1.55 Comm | 0.046491 | 0.046491 | 0.046491 | 0.0 | 2.92 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.07 Other | | 0.1497 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 916637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916637 -395.19669 -395.19669 23.457927 196.77631 -107.44746 -18.955069 -395.19669 0 916700 -395.19678 -395.19678 0.16968855 0.38525886 0.35830907 -0.23450229 -395.19678 0 916800 -395.19678 -395.19678 0.49725038 0.35337946 0.1612724 0.97709928 -395.19678 0 916900 -395.19678 -395.19678 0.12318007 -0.11862202 -0.069757982 0.55792022 -395.19678 0 917000 -395.19678 -395.19678 -0.0031219984 0.11282739 -0.042998122 -0.079195266 -395.19678 0 917100 -395.19678 -395.19678 0.0048839978 0.026909244 -0.0061240474 -0.0061332036 -395.19678 0 917200 -395.19678 -395.19678 -3.6339195e-05 -0.0021558684 0.0022901262 -0.00024327537 -395.19678 0 917300 -395.19678 -395.19678 -1.2699467e-05 0.00012592154 -0.00015773098 -6.2889654e-06 -395.19678 0 917397 -395.19678 -395.19678 -2.2307154e-08 -1.0048097e-07 -1.1355876e-08 4.4915381e-08 -395.19678 0 Loop time of 0.974973 on 1 procs for 760 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.19669156 -395.196781105 -395.196781105 Force two-norm initial, final = 0.270556 3.48589e-10 Force max component initial, final = 0.236124 1.20541e-10 Final line search alpha, max atom move = 1 1.20541e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84786 | 0.84786 | 0.84786 | 0.0 | 86.96 Neigh | 0.0062537 | 0.0062537 | 0.0062537 | 0.0 | 0.64 Comm | 0.035027 | 0.035027 | 0.035027 | 0.0 | 3.59 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00082994 | 0.00082994 | 0.00082994 | 0.0 | 0.09 Other | | 0.08486 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 917397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917397 -395.17609 -395.17609 141.30573 329.84884 -67.408006 161.47635 -395.17609 0 917400 -395.17619 -395.17619 14.978418 10.36547 21.54735 13.022435 -395.17619 0 917500 -395.17669 -395.17669 -0.37316707 -0.72963265 2.1454229 -2.5352914 -395.17669 0 917600 -395.1767 -395.1767 -1.1674342 -0.34791245 -0.48723269 -2.6671574 -395.1767 0 917700 -395.1767 -395.1767 0.23318049 0.071829272 0.20904413 0.41866806 -395.1767 0 917800 -395.1767 -395.1767 0.28455959 0.34808046 0.44815255 0.057445756 -395.1767 0 917900 -395.1767 -395.1767 0.032887484 0.023698617 0.012790808 0.062173027 -395.1767 0 918000 -395.1767 -395.1767 0.082374011 0.064173048 0.14958157 0.033367412 -395.1767 0 918100 -395.1767 -395.1767 0.015839884 -0.043917587 -0.0044537702 0.095891009 -395.1767 0 918150 -395.1767 -395.1767 0.043143491 0.063975271 0.044118169 0.021337033 -395.1767 0 Loop time of 0.920035 on 1 procs for 753 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.176087153 -395.176695906 -395.176695906 Force two-norm initial, final = 0.452297 0.000109799 Force max component initial, final = 0.395817 7.67587e-05 Final line search alpha, max atom move = 1 7.67587e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7917 | 0.7917 | 0.7917 | 0.0 | 86.05 Neigh | 0.02305 | 0.02305 | 0.02305 | 0.0 | 2.51 Comm | 0.035869 | 0.035869 | 0.035869 | 0.0 | 3.90 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.09 Other | | 0.06845 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 918150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918150 -395.14378 -395.14378 209.35786 349.68138 -30.003671 308.39586 -395.14378 0 918200 -395.14554 -395.14554 -34.748035 -48.038714 -5.5875374 -50.617852 -395.14554 0 918300 -395.14565 -395.14565 -7.1134943 -4.7200713 0.37527646 -16.995688 -395.14565 0 918400 -395.14565 -395.14565 0.24575628 0.5732767 -0.29448642 0.45847857 -395.14565 0 918500 -395.14565 -395.14565 0.1929381 0.011132741 0.27273476 0.2949468 -395.14565 0 918600 -395.14565 -395.14565 0.005845902 -0.0021643633 0.02216824 -0.0024661712 -395.14565 0 918700 -395.14565 -395.14565 -0.0028627526 -0.002394199 -0.0031426816 -0.0030513774 -395.14565 0 918800 -395.14565 -395.14565 0.0001114376 0.00028831822 -0.00017083092 0.00021682549 -395.14565 0 918900 -395.14565 -395.14565 0.00045668515 0.00065086878 0.00016060029 0.00055858637 -395.14565 0 919000 -395.14565 -395.14565 -8.2917456e-05 -0.0001053965 -5.1319683e-05 -9.2036185e-05 -395.14565 0 919100 -395.14565 -395.14565 9.956666e-08 7.6583592e-07 -1.1421716e-06 6.7503563e-07 -395.14565 0 919200 -395.14565 -395.14565 1.8625132e-09 7.8654394e-09 3.4443857e-09 -5.7222854e-09 -395.14565 0 919287 -395.14565 -395.14565 1.1246183e-09 5.2524856e-10 1.9209187e-09 9.2768769e-10 -395.14565 0 Loop time of 1.52093 on 1 procs for 1137 steps with 116 atoms 76.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.143779329 -395.145647228 -395.145647228 Force two-norm initial, final = 0.572448 3.2349e-12 Force max component initial, final = 0.419709 2.30698e-12 Final line search alpha, max atom move = 1 2.30698e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3092 | 1.3092 | 1.3092 | 0.0 | 86.08 Neigh | 0.032928 | 0.032928 | 0.032928 | 0.0 | 2.17 Comm | 0.033187 | 0.033187 | 0.033187 | 0.0 | 2.18 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.08 Other | | 0.1442 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 919287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919287 -395.1049 -395.1049 212.77337 299.66847 -7.7951223 346.44677 -395.1049 0 919300 -395.10673 -395.10673 101.60481 123.18061 82.409839 99.223989 -395.10673 0 919400 -395.10717 -395.10717 24.690495 31.474279 3.8424649 38.754739 -395.10717 0 919500 -395.10719 -395.10719 -0.38380811 -1.3448791 0.81340463 -0.61994981 -395.10719 0 919600 -395.10719 -395.10719 -0.092801897 0.12652762 -0.46433692 0.059403612 -395.10719 0 919700 -395.10719 -395.10719 -0.03476855 0.04926451 -0.071155426 -0.082414733 -395.10719 0 919800 -395.10719 -395.10719 0.019738458 0.020625638 0.01711234 0.021477395 -395.10719 0 919900 -395.10719 -395.10719 -0.0044350599 -0.002904581 0.006204757 -0.016605356 -395.10719 0 920000 -395.10719 -395.10719 2.4094168e-05 1.8738212e-05 2.1467866e-05 3.2076428e-05 -395.10719 0 920100 -395.10719 -395.10719 2.5795724e-06 2.9155652e-06 2.4367712e-06 2.3863809e-06 -395.10719 0 920200 -395.10719 -395.10719 1.0191052e-09 -1.1219485e-08 3.3516884e-09 1.0925112e-08 -395.10719 0 920300 -395.10719 -395.10719 6.1023232e-09 6.0037004e-09 6.3741397e-09 5.9291294e-09 -395.10719 0 920308 -395.10719 -395.10719 1.5488587e-10 -1.1701456e-09 6.5329152e-10 9.8151166e-10 -395.10719 0 Loop time of 1.39193 on 1 procs for 1021 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104899034 -395.107186245 -395.107186245 Force two-norm initial, final = 0.566047 3.82576e-12 Force max component initial, final = 0.415981 1.40518e-12 Final line search alpha, max atom move = 1 1.40518e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1866 | 1.1866 | 1.1866 | 0.0 | 85.25 Neigh | 0.037617 | 0.037617 | 0.037617 | 0.0 | 2.70 Comm | 0.042607 | 0.042607 | 0.042607 | 0.0 | 3.06 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.02 Modify | 0.0010796 | 0.0010796 | 0.0010796 | 0.0 | 0.08 Other | | 0.1238 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 920308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920308 -395.05942 -395.05942 153.26035 142.59548 6.9014187 310.28415 -395.05942 0 920400 -395.06135 -395.06135 18.629938 18.344786 26.860821 10.684209 -395.06135 0 920500 -395.06137 -395.06137 -1.3106291 -1.4627836 -1.414464 -1.0546397 -395.06137 0 920600 -395.06137 -395.06137 -0.20158449 -0.082665647 -0.42396201 -0.098125809 -395.06137 0 920700 -395.06137 -395.06137 -0.029903671 0.013789442 -0.077709507 -0.025790949 -395.06137 0 920800 -395.06137 -395.06137 0.052425603 0.071401841 0.054475556 0.031399411 -395.06137 0 920900 -395.06137 -395.06137 -0.0084543743 -0.014870037 -0.016185986 0.0056929004 -395.06137 0 921000 -395.06137 -395.06137 -0.009501539 -0.015792199 -0.021012061 0.0082996423 -395.06137 0 921100 -395.06137 -395.06137 -0.00056581687 0.0062430988 0.00011515189 -0.0080557013 -395.06137 0 921200 -395.06137 -395.06137 2.5588898e-05 3.2062379e-05 2.8088092e-05 1.6616223e-05 -395.06137 0 921300 -395.06137 -395.06137 2.0553661e-07 2.5707486e-07 1.0180452e-07 2.5773044e-07 -395.06137 0 921400 -395.06137 -395.06137 -3.8934877e-09 2.280521e-08 -7.0504554e-09 -2.7435218e-08 -395.06137 0 921500 -395.06137 -395.06137 1.5087703e-09 7.2237254e-10 1.0333241e-09 2.7706141e-09 -395.06137 0 921527 -395.06137 -395.06137 1.1989879e-09 -5.582887e-09 6.3986824e-09 2.7811683e-09 -395.06137 0 Loop time of 1.6655 on 1 procs for 1219 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.059417002 -395.061372372 -395.061372372 Force two-norm initial, final = 0.429908 1.10167e-11 Force max component initial, final = 0.372695 7.68836e-12 Final line search alpha, max atom move = 1 7.68836e-12 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 83.72 Neigh | 0.039375 | 0.039375 | 0.039375 | 0.0 | 2.36 Comm | 0.04469 | 0.04469 | 0.04469 | 0.0 | 2.68 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.07 Other | | 0.1856 | | | 11.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 921527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921527 -395.00647 -395.00647 67.713069 -85.129572 20.519686 267.74909 -395.00647 0 921600 -395.00821 -395.00821 -4.4598093 6.9876277 -8.1898415 -12.177214 -395.00821 0 921700 -395.00824 -395.00824 2.766526 2.5689417 0.79445286 4.9361836 -395.00824 0 921800 -395.00824 -395.00824 -4.6142176 -6.8220351 -4.1848776 -2.8357403 -395.00824 0 921900 -395.00824 -395.00824 -0.033274722 0.042374607 -0.10993054 -0.032268237 -395.00824 0 922000 -395.00824 -395.00824 -0.011047964 -0.0028151101 -0.017791584 -0.012537199 -395.00824 0 922100 -395.00824 -395.00824 -0.00042229067 -0.00071039807 -0.00020004442 -0.00035642951 -395.00824 0 922200 -395.00824 -395.00824 -0.00021870274 0.00029959534 -0.0005121406 -0.00044356297 -395.00824 0 922300 -395.00824 -395.00824 -2.7284291e-07 -3.1554655e-07 -2.3646719e-07 -2.6651498e-07 -395.00824 0 922396 -395.00824 -395.00824 -8.1960025e-09 -7.280868e-09 -8.3308024e-09 -8.9763371e-09 -395.00824 0 Loop time of 1.15368 on 1 procs for 869 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.006471935 -395.008239372 -395.008239372 Force two-norm initial, final = 0.36005 2.58048e-11 Force max component initial, final = 0.321693 1.07831e-11 Final line search alpha, max atom move = 1 1.07831e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97994 | 0.97994 | 0.97994 | 0.0 | 84.94 Neigh | 0.04827 | 0.04827 | 0.04827 | 0.0 | 4.18 Comm | 0.051737 | 0.051737 | 0.051737 | 0.0 | 4.48 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00086784 | 0.00086784 | 0.00086784 | 0.0 | 0.08 Other | | 0.07271 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 922396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922396 -394.94817 -394.94817 35.191469 -229.74828 41.379105 293.94358 -394.94817 0 922400 -394.94955 -394.94955 512.65883 492.16548 224.36235 821.44867 -394.94955 0 922500 -394.95066 -394.95066 -4.6595449 5.0095997 -15.579348 -3.4088861 -394.95066 0 922600 -394.95068 -394.95068 -0.67281928 -1.0554325 -1.0143368 0.051311477 -394.95068 0 922700 -394.95068 -394.95068 -0.80913818 -0.73310791 0.1764312 -1.8707378 -394.95068 0 922800 -394.95068 -394.95068 0.11209483 0.12701632 0.16139818 0.047869973 -394.95068 0 922900 -394.95068 -394.95068 0.025310293 0.10455825 -0.022794996 -0.0058323784 -394.95068 0 923000 -394.95068 -394.95068 0.012550398 0.016831336 0.023358725 -0.0025388659 -394.95068 0 923100 -394.95068 -394.95068 0.004283079 0.088480904 -0.008319009 -0.067312658 -394.95068 0 923200 -394.95068 -394.95068 -0.0062994367 -0.007750422 0.0087614605 -0.019909349 -394.95068 0 923300 -394.95068 -394.95068 0.0027515428 0.00079845774 0.0030405387 0.004415632 -394.95068 0 923400 -394.95068 -394.95068 -0.00090618389 -0.00063362582 -0.00042856904 -0.0016563568 -394.95068 0 923500 -394.95068 -394.95068 -3.7133954e-05 -0.00022917554 2.2565371e-05 9.5208309e-05 -394.95068 0 923600 -394.95068 -394.95068 -2.0288642e-07 -2.1592195e-06 1.5639739e-06 -1.3413592e-08 -394.95068 0 923700 -394.95068 -394.95068 -2.8885399e-08 -8.9195517e-09 -1.8240809e-08 -5.9495836e-08 -394.95068 0 923800 -394.95068 -394.95068 -5.2401943e-09 -4.6186996e-09 -5.6744184e-09 -5.4274649e-09 -394.95068 0 923817 -394.95068 -394.95068 -2.1846464e-09 -1.4621013e-09 -1.7451403e-09 -3.3466977e-09 -394.95068 0 Loop time of 1.81078 on 1 procs for 1421 steps with 116 atoms 72.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.948174507 -394.950677772 -394.950677772 Force two-norm initial, final = 0.472055 5.78915e-12 Force max component initial, final = 0.353227 4.02064e-12 Final line search alpha, max atom move = 1 4.02064e-12 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5878 | 1.5878 | 1.5878 | 0.0 | 87.68 Neigh | 0.060815 | 0.060815 | 0.060815 | 0.0 | 3.36 Comm | 0.038011 | 0.038011 | 0.038011 | 0.0 | 2.10 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.02 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.08 Other | | 0.1225 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 923817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923817 -394.89169 -394.89169 74.398152 -172.20247 52.973102 342.42382 -394.89169 0 923900 -394.89487 -394.89487 -4.6948628 -37.758308 -6.1385438 29.812263 -394.89487 0 924000 -394.89489 -394.89489 -0.36801801 0.060901434 -0.47227768 -0.69267779 -394.89489 0 924100 -394.89489 -394.89489 0.26389264 0.14093686 0.28807769 0.36266336 -394.89489 0 924200 -394.89489 -394.89489 -0.72983637 -0.40387769 -1.3310031 -0.45462831 -394.89489 0 924300 -394.89489 -394.89489 -0.026706981 -0.03254702 -0.024054675 -0.023519248 -394.89489 0 924400 -394.89489 -394.89489 -0.0074324312 -0.0097984633 -0.0052484873 -0.0072503428 -394.89489 0 924500 -394.89489 -394.89489 -0.010795756 -0.0091718077 -0.011443916 -0.011771543 -394.89489 0 924600 -394.89489 -394.89489 0.054977094 0.050931639 0.11782144 -0.0038218 -394.89489 0 924700 -394.89489 -394.89489 0.0010102469 0.00094025352 0.0014994365 0.00059105054 -394.89489 0 924800 -394.89489 -394.89489 0.00035418915 0.00090555272 0.00045515689 -0.00029814216 -394.89489 0 924900 -394.89489 -394.89489 -1.1739581e-06 -4.9501514e-06 -6.9868697e-06 8.4151468e-06 -394.89489 0 925000 -394.89489 -394.89489 -7.2209292e-09 -2.0297631e-09 -1.5018839e-08 -4.6141855e-09 -394.89489 0 925100 -394.89489 -394.89489 6.9484034e-10 -2.0916068e-11 1.0956824e-09 1.0097547e-09 -394.89489 0 925200 -394.89489 -394.89489 -1.0153298e-09 -1.1063582e-09 -2.6509587e-09 7.1132753e-10 -394.89489 0 925235 -394.89489 -394.89489 2.2970122e-09 2.4262993e-09 2.7459159e-10 4.1901458e-09 -394.89489 0 Loop time of 2.69975 on 1 procs for 1418 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.89168997 -394.894886228 -394.894886228 Force two-norm initial, final = 0.491498 5.87704e-12 Force max component initial, final = 0.411556 5.03519e-12 Final line search alpha, max atom move = 1 5.03519e-12 Iterations, force evaluations = 1418 2836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3577 | 2.3577 | 2.3577 | 0.0 | 87.33 Neigh | 0.039887 | 0.039887 | 0.039887 | 0.0 | 1.48 Comm | 0.053475 | 0.053475 | 0.053475 | 0.0 | 1.98 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0014269 | 0.0014269 | 0.0014269 | 0.0 | 0.05 Other | | 0.247 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925235 -394.88125 -394.88125 57.40718 36.435844 -21.502567 157.28826 -394.88125 0 925300 -394.88153 -394.88153 0.23345769 -2.941966 -0.56583842 4.2081774 -394.88153 0 925400 -394.88154 -394.88154 -0.92300175 -1.9340944 -0.78806464 -0.046846214 -394.88154 0 925500 -394.88155 -394.88155 0.18927554 -0.063248766 0.44535153 0.18572386 -394.88155 0 925600 -394.88155 -394.88155 0.19546359 -0.012460493 0.22041317 0.37843811 -394.88155 0 925700 -394.88155 -394.88155 0.028814477 -0.008300265 0.053331233 0.041412463 -394.88155 0 925773 -394.88155 -394.88155 -0.0020374881 0.042324973 -0.018010383 -0.030427055 -394.88155 0 Loop time of 1.01078 on 1 procs for 538 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.881249569 -394.881545056 -394.881545056 Force two-norm initial, final = 0.199767 7.13019e-05 Force max component initial, final = 0.18909 5.08887e-05 Final line search alpha, max atom move = 1 5.08887e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82789 | 0.82789 | 0.82789 | 0.0 | 81.91 Neigh | 0.019168 | 0.019168 | 0.019168 | 0.0 | 1.90 Comm | 0.030112 | 0.030112 | 0.030112 | 0.0 | 2.98 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.05 Other | | 0.133 | | | 13.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 49 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 : 925773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925773 -394.82679 -394.82679 93.815902 -90.169038 55.887663 315.72908 -394.82679 0 925800 -394.82929 -394.82929 -9.6145777 -9.4803352 -26.290603 6.9272049 -394.82929 0 925900 -394.82949 -394.82949 2.7030982 -3.8613935 22.906419 -10.935731 -394.82949 0 926000 -394.82951 -394.82951 0.76896771 1.6190832 0.79205309 -0.1042332 -394.82951 0 926100 -394.82951 -394.82951 0.37732814 0.17232832 0.35130324 0.60835286 -394.82951 0 926200 -394.82951 -394.82951 0.36159884 -0.12583763 0.57182379 0.63881037 -394.82951 0 926300 -394.82951 -394.82951 0.0032175157 0.0028601121 0.0046055803 0.0021868545 -394.82951 0 926393 -394.82951 -394.82951 -0.004263136 -0.010535335 -2.6484244e-05 -0.002227589 -394.82951 0 Loop time of 1.2918 on 1 procs for 620 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.826792703 -394.829512564 -394.829512564 Force two-norm initial, final = 0.42783 1.3138e-05 Force max component initial, final = 0.37961 1.26729e-05 Final line search alpha, max atom move = 1 1.26729e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0132 | 1.0132 | 1.0132 | 0.0 | 78.43 Neigh | 0.04068 | 0.04068 | 0.04068 | 0.0 | 3.15 Comm | 0.055916 | 0.055916 | 0.055916 | 0.0 | 4.33 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.05 Other | | 0.1813 | | | 14.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 926393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926393 -394.78199 -394.78199 116.93285 -27.068655 46.334045 331.53317 -394.78199 0 926400 -394.784 -394.784 -18.575316 -31.87464 -6.4442127 -17.407096 -394.784 0 926500 -394.78466 -394.78466 -10.108261 -6.2650297 1.1270628 -25.186817 -394.78466 0 926600 -394.78467 -394.78467 -0.17985751 0.41433458 0.57611512 -1.5300222 -394.78467 0 926700 -394.78467 -394.78467 0.63594623 1.0213824 1.1110577 -0.22460134 -394.78467 0 926800 -394.78467 -394.78467 -0.0052615377 0.02602844 -0.012991567 -0.028821486 -394.78467 0 926900 -394.78467 -394.78467 -0.0076071972 -0.01400517 -0.024434336 0.015617914 -394.78467 0 927000 -394.78467 -394.78467 -0.00092553662 -0.0010014128 0.00031575713 -0.0020909542 -394.78467 0 927100 -394.78467 -394.78467 2.0144144e-06 1.9882032e-06 2.0663747e-06 1.9886652e-06 -394.78467 0 927200 -394.78467 -394.78467 8.5594307e-09 8.4513781e-08 -1.4928691e-08 -4.3906797e-08 -394.78467 0 927214 -394.78467 -394.78467 -2.081911e-08 -2.3126683e-08 -2.9116289e-08 -1.0214359e-08 -394.78467 0 Loop time of 1.10071 on 1 procs for 821 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.781992196 -394.784671687 -394.784671687 Force two-norm initial, final = 0.430097 5.7668e-11 Force max component initial, final = 0.398712 3.50227e-11 Final line search alpha, max atom move = 1 3.50227e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93131 | 0.93131 | 0.93131 | 0.0 | 84.61 Neigh | 0.052243 | 0.052243 | 0.052243 | 0.0 | 4.75 Comm | 0.031254 | 0.031254 | 0.031254 | 0.0 | 2.84 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.07 Other | | 0.08494 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 927214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927214 -394.74555 -394.74555 133.3447 14.217833 33.796143 352.02013 -394.74555 0 927300 -394.74809 -394.74809 -2.3931973 -2.279577 -1.796225 -3.1037899 -394.74809 0 927400 -394.74811 -394.74811 0.011226153 0.0084133539 0.00075240425 0.0245127 -394.74811 0 927500 -394.74811 -394.74811 0.58276519 0.56830706 0.67611564 0.50387287 -394.74811 0 927600 -394.74811 -394.74811 -0.00379218 -0.004342866 -0.017829731 0.010796057 -394.74811 0 927700 -394.74811 -394.74811 0.0015934611 0.003905888 0.0011983963 -0.00032390114 -394.74811 0 927800 -394.74811 -394.74811 -0.0026859315 -0.005124783 -0.0028415165 -9.1494994e-05 -394.74811 0 927900 -394.74811 -394.74811 -5.8123659e-06 -9.2378924e-05 0.00018049773 -0.00010555591 -394.74811 0 928000 -394.74811 -394.74811 3.8375206e-07 6.4393505e-07 -3.5732676e-08 5.4305379e-07 -394.74811 0 928043 -394.74811 -394.74811 -7.5977941e-09 -4.5841434e-09 -1.6894393e-09 -1.65198e-08 -394.74811 0 Loop time of 1.18241 on 1 procs for 829 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.74555137 -394.748113403 -394.748113403 Force two-norm initial, final = 0.448374 4.29983e-11 Force max component initial, final = 0.423468 1.98719e-11 Final line search alpha, max atom move = 1 1.98719e-11 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95346 | 0.95346 | 0.95346 | 0.0 | 80.64 Neigh | 0.09897 | 0.09897 | 0.09897 | 0.0 | 8.37 Comm | 0.040962 | 0.040962 | 0.040962 | 0.0 | 3.46 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.08 Other | | 0.08794 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 96 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 : 928043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928043 -394.71806 -394.71806 138.55055 39.62173 16.857706 359.17221 -394.71806 0 928100 -394.72021 -394.72021 -14.746056 -14.037737 -36.698515 6.4980826 -394.72021 0 928200 -394.72028 -394.72028 -0.76764939 -0.57041519 -0.59308635 -1.1394466 -394.72028 0 928300 -394.72028 -394.72028 0.463536 -0.12378641 0.53743305 0.97696135 -394.72028 0 928400 -394.72028 -394.72028 -0.17464451 -0.29090429 0.46656712 -0.69959635 -394.72028 0 928500 -394.72028 -394.72028 -0.00037736554 0.00059532869 -0.00034627102 -0.0013811543 -394.72028 0 928600 -394.72028 -394.72028 -0.00031708154 0.0048587319 -0.0062448546 0.00043487814 -394.72028 0 928700 -394.72028 -394.72028 -5.4057658e-05 -3.2285471e-05 0.0004457163 -0.0005756038 -394.72028 0 928800 -394.72028 -394.72028 -4.3558997e-05 2.3159636e-06 -5.1835315e-05 -8.1157639e-05 -394.72028 0 928900 -394.72028 -394.72028 2.334537e-07 2.9306377e-07 4.4506279e-07 -3.7765454e-08 -394.72028 0 929000 -394.72028 -394.72028 2.6373466e-10 3.2154322e-10 -4.7115434e-09 5.1812042e-09 -394.72028 0 929010 -394.72028 -394.72028 4.5169324e-10 -2.1687935e-10 2.0700519e-09 -4.9809286e-10 -394.72028 0 Loop time of 1.51445 on 1 procs for 967 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.718064432 -394.720280722 -394.720280722 Force two-norm initial, final = 0.453116 2.924e-12 Force max component initial, final = 0.4322 2.49172e-12 Final line search alpha, max atom move = 1 2.49172e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3166 | 1.3166 | 1.3166 | 0.0 | 86.94 Neigh | 0.045225 | 0.045225 | 0.045225 | 0.0 | 2.99 Comm | 0.046629 | 0.046629 | 0.046629 | 0.0 | 3.08 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0010448 | 0.0010448 | 0.0010448 | 0.0 | 0.07 Other | | 0.1047 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 94 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 : 929010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929010 -394.69921 -394.69921 126.59989 49.554307 -2.5508851 332.79625 -394.69921 0 929100 -394.7008 -394.7008 -11.503739 -6.4508576 -15.212937 -12.847424 -394.7008 0 929200 -394.70082 -394.70082 -1.8090723 -2.8278224 -0.44197463 -2.1574198 -394.70082 0 929300 -394.70082 -394.70082 -0.34386591 -0.38711329 -0.38791016 -0.25657428 -394.70082 0 929400 -394.70082 -394.70082 -0.084989448 -0.098120854 -0.074394107 -0.082453384 -394.70082 0 929500 -394.70082 -394.70082 -0.011217966 -0.015287884 -0.010709659 -0.0076563553 -394.70082 0 929600 -394.70082 -394.70082 -5.631212e-06 -0.00015954148 9.2219134e-05 5.042871e-05 -394.70082 0 929700 -394.70082 -394.70082 -4.2612692e-06 -6.5597458e-06 -2.8046491e-06 -3.4194127e-06 -394.70082 0 929800 -394.70082 -394.70082 5.2681878e-09 2.5648731e-08 -1.2504386e-08 2.6602186e-09 -394.70082 0 929877 -394.70082 -394.70082 1.3178686e-08 1.3319948e-08 1.4699979e-08 1.1516132e-08 -394.70082 0 Loop time of 1.25018 on 1 procs for 867 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.699207158 -394.700819418 -394.700819418 Force two-norm initial, final = 0.417931 2.91668e-11 Force max component initial, final = 0.400579 1.76997e-11 Final line search alpha, max atom move = 1 1.76997e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0311 | 1.0311 | 1.0311 | 0.0 | 82.47 Neigh | 0.053422 | 0.053422 | 0.053422 | 0.0 | 4.27 Comm | 0.052846 | 0.052846 | 0.052846 | 0.0 | 4.23 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.07 Other | | 0.1118 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 90 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 : 929877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929877 -394.68756 -394.68756 101.40592 53.301571 -17.545551 268.46175 -394.68756 0 929900 -394.68834 -394.68834 -40.098225 -40.974762 -28.531714 -50.788197 -394.68834 0 930000 -394.68848 -394.68848 1.5655996 2.6567832 2.827007 -0.78699145 -394.68848 0 930100 -394.68849 -394.68849 -0.20737747 -0.24352704 -0.41769603 0.039090664 -394.68849 0 930200 -394.68849 -394.68849 -0.075681279 0.045164095 -0.21575958 -0.056448351 -394.68849 0 930300 -394.68849 -394.68849 -0.097062515 0.011734862 -0.20819996 -0.094722447 -394.68849 0 930400 -394.68849 -394.68849 -0.10367864 -0.056114721 -0.049404211 -0.205517 -394.68849 0 930500 -394.68849 -394.68849 -0.047107207 -0.039061298 -0.0056343742 -0.09662595 -394.68849 0 930600 -394.68849 -394.68849 -0.17385594 -0.14354017 -0.24857017 -0.12945748 -394.68849 0 930700 -394.68849 -394.68849 0.0091627223 0.0081697636 0.012173255 0.0071451479 -394.68849 0 930800 -394.68849 -394.68849 -0.0015243818 -0.0042475205 0.00083266119 -0.0011582859 -394.68849 0 930900 -394.68849 -394.68849 -0.00086136649 -0.0011912026 -0.0017072877 0.00031439084 -394.68849 0 931000 -394.68849 -394.68849 -0.00018156774 -0.00032569397 0.00026622392 -0.00048523316 -394.68849 0 931010 -394.68849 -394.68849 -0.00010342195 0.00043400463 -0.00086087103 0.00011660056 -394.68849 0 Loop time of 1.35094 on 1 procs for 1133 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687560349 -394.68848615 -394.68848615 Force two-norm initial, final = 0.338741 1.17325e-06 Force max component initial, final = 0.323224 1.03677e-06 Final line search alpha, max atom move = 1 1.03677e-06 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1027 | 1.1027 | 1.1027 | 0.0 | 81.62 Neigh | 0.059534 | 0.059534 | 0.059534 | 0.0 | 4.41 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 2.20 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010743 | 0.0010743 | 0.0010743 | 0.0 | 0.08 Other | | 0.1578 | | | 11.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 76 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 : 931010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931010 -394.68124 -394.68124 66.747997 50.194019 -25.316945 175.36692 -394.68124 0 931100 -394.6816 -394.6816 4.5369011 19.281911 0.80658147 -6.4777889 -394.6816 0 931200 -394.68161 -394.68161 0.33311039 0.99649547 0.80505477 -0.80221907 -394.68161 0 931300 -394.68161 -394.68161 0.33385806 0.73815894 0.61091512 -0.34749989 -394.68161 0 931400 -394.68161 -394.68161 -0.32015268 -0.4759885 -0.021697392 -0.46277214 -394.68161 0 931500 -394.68161 -394.68161 -0.1865086 -0.37950711 -0.0031173844 -0.17690131 -394.68161 0 931600 -394.68161 -394.68161 -0.016803017 -0.01406579 -0.0030072174 -0.033336044 -394.68161 0 931700 -394.68161 -394.68161 -0.0069955141 0.0026277767 -0.014475199 -0.0091391197 -394.68161 0 931782 -394.68161 -394.68161 -0.0055977333 -0.010844242 -0.007495142 0.0015461846 -394.68161 0 Loop time of 1.07588 on 1 procs for 772 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681240301 -394.681609279 -394.681609279 Force two-norm initial, final = 0.226517 2.14688e-05 Force max component initial, final = 0.211181 1.306e-05 Final line search alpha, max atom move = 1 1.306e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91687 | 0.91687 | 0.91687 | 0.0 | 85.22 Neigh | 0.049263 | 0.049263 | 0.049263 | 0.0 | 4.58 Comm | 0.020143 | 0.020143 | 0.020143 | 0.0 | 1.87 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.07 Other | | 0.08874 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 931782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931782 -394.67898 -394.67898 26.336904 38.954966 -28.292273 68.348019 -394.67898 0 931800 -394.67902 -394.67902 20.363128 12.989798 28.618254 19.481333 -394.67902 0 931900 -394.67904 -394.67904 -0.02866705 0.019756902 -0.095101295 -0.010656757 -394.67904 0 932000 -394.67904 -394.67904 -0.40373703 -0.0026173184 0.094441275 -1.3030351 -394.67904 0 932100 -394.67904 -394.67904 -0.19753009 -0.34416703 0.023934278 -0.27235753 -394.67904 0 932200 -394.67904 -394.67904 0.043452471 0.1208441 -0.024036473 0.033549788 -394.67904 0 932300 -394.67904 -394.67904 0.015769631 -0.0069809709 0.036118258 0.018171607 -394.67904 0 932400 -394.67904 -394.67904 0.0015961313 -0.00027233314 0.002639343 0.002421384 -394.67904 0 932500 -394.67904 -394.67904 4.6496256e-06 -5.8915113e-06 -3.5752048e-05 5.5592436e-05 -394.67904 0 932600 -394.67904 -394.67904 -1.5075812e-09 -4.5827027e-09 -1.725459e-09 1.7854181e-09 -394.67904 0 932666 -394.67904 -394.67904 5.9905869e-10 7.640403e-10 -1.5077913e-10 1.1839149e-09 -394.67904 0 Loop time of 0.916395 on 1 procs for 884 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.678977792 -394.679039012 -394.679039012 Force two-norm initial, final = 0.102202 3.98217e-12 Force max component initial, final = 0.0823166 1.42585e-12 Final line search alpha, max atom move = 1 1.42585e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78851 | 0.78851 | 0.78851 | 0.0 | 86.04 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 2.53 Comm | 0.036798 | 0.036798 | 0.036798 | 0.0 | 4.02 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.09 Other | | 0.06696 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 932666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932666 -394.68053 -394.68053 -14.423653 25.812352 -28.701078 -40.382233 -394.68053 0 932700 -394.68057 -394.68057 -0.70549193 -1.4218178 -0.83974835 0.14509039 -394.68057 0 932800 -394.68058 -394.68058 -0.32633392 0.24885625 -0.61918576 -0.60867226 -394.68058 0 932900 -394.68058 -394.68058 -0.64424477 -0.60016893 -1.0461611 -0.28640424 -394.68058 0 933000 -394.68058 -394.68058 -0.13405393 -0.1085164 -0.099186548 -0.19445886 -394.68058 0 933100 -394.68058 -394.68058 1.2903606 1.3661045 1.2870427 1.2179345 -394.68058 0 933200 -394.68058 -394.68058 -0.15795085 0.039274814 -0.43892367 -0.074203691 -394.68058 0 933300 -394.68058 -394.68058 -0.021158915 -0.023420619 -0.032006635 -0.0080494917 -394.68058 0 933400 -394.68058 -394.68058 -0.022721312 -0.032539532 -0.0095130656 -0.026111337 -394.68058 0 933437 -394.68058 -394.68058 0.021800273 0.033347758 0.012276738 0.019776325 -394.68058 0 Loop time of 0.964475 on 1 procs for 771 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.680532124 -394.680576616 -394.680576616 Force two-norm initial, final = 0.0692369 5.07906e-05 Force max component initial, final = 0.0486377 4.01618e-05 Final line search alpha, max atom move = 1 4.01618e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80543 | 0.80543 | 0.80543 | 0.0 | 83.51 Neigh | 0.0099466 | 0.0099466 | 0.0099466 | 0.0 | 1.03 Comm | 0.048101 | 0.048101 | 0.048101 | 0.0 | 4.99 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.08 Other | | 0.1001 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 933437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933437 -394.68653 -394.68653 -54.69358 12.740644 -28.90677 -147.91461 -394.68653 0 933500 -394.68685 -394.68685 13.154529 15.389803 18.459043 5.6147412 -394.68685 0 933600 -394.68686 -394.68686 -3.2161518 -2.4900232 -6.6124913 -0.54594106 -394.68686 0 933700 -394.68686 -394.68686 0.008910438 0.0010424528 0.040437113 -0.014748252 -394.68686 0 933800 -394.68686 -394.68686 0.0046008558 0.05345496 0.02102603 -0.060678423 -394.68686 0 933900 -394.68686 -394.68686 -0.006473622 0.0035436723 0.001145192 -0.02410973 -394.68686 0 934000 -394.68686 -394.68686 -0.0026947582 -0.0028513469 -0.0085708386 0.0033379109 -394.68686 0 934100 -394.68686 -394.68686 -0.0026750171 -0.0023487252 -0.0018228569 -0.0038534691 -394.68686 0 934200 -394.68686 -394.68686 1.3292812e-05 -7.3613971e-05 8.5753454e-05 2.7738953e-05 -394.68686 0 934300 -394.68686 -394.68686 3.2646001e-07 1.2293811e-06 6.5987653e-07 -9.0987758e-07 -394.68686 0 934400 -394.68686 -394.68686 -1.2949125e-08 -4.6950794e-08 -3.1636063e-08 3.9739483e-08 -394.68686 0 934431 -394.68686 -394.68686 -8.5218709e-10 1.7924196e-09 2.6984512e-09 -7.0474321e-09 -394.68686 0 Loop time of 1.30736 on 1 procs for 994 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686532849 -394.686858952 -394.686858952 Force two-norm initial, final = 0.187182 1.09397e-11 Force max component initial, final = 0.178148 8.48825e-12 Final line search alpha, max atom move = 1 8.48825e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1664 | 1.1664 | 1.1664 | 0.0 | 89.22 Neigh | 0.0082922 | 0.0082922 | 0.0082922 | 0.0 | 0.63 Comm | 0.026011 | 0.026011 | 0.026011 | 0.0 | 1.99 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.07 Other | | 0.1055 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 934431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934431 -394.69864 -394.69864 -92.216329 2.0123379 -30.502862 -248.15846 -394.69864 0 934500 -394.6995 -394.6995 4.6563313 3.8834535 4.8972297 5.1883107 -394.6995 0 934600 -394.69954 -394.69954 -1.7524467 -4.287881 2.8617623 -3.8312214 -394.69954 0 934700 -394.69954 -394.69954 0.013421296 -0.23325628 0.12819906 0.14532112 -394.69954 0 934800 -394.69954 -394.69954 0.0012415973 0.010981647 -0.01175977 0.0045029141 -394.69954 0 934854 -394.69954 -394.69954 -0.010607693 -0.012788239 -0.013464431 -0.0055704096 -394.69954 0 Loop time of 0.74788 on 1 procs for 423 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698638892 -394.699537891 -394.699537891 Force two-norm initial, final = 0.309182 2.38194e-05 Force max component initial, final = 0.298847 1.62112e-05 Final line search alpha, max atom move = 1 1.62112e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62567 | 0.62567 | 0.62567 | 0.0 | 83.66 Neigh | 0.030234 | 0.030234 | 0.030234 | 0.0 | 4.04 Comm | 0.01283 | 0.01283 | 0.01283 | 0.0 | 1.72 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.06 Other | | 0.07863 | | | 10.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 934854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934854 -394.71929 -394.71929 -130.79476 -15.141454 -38.153466 -339.08937 -394.71929 0 934900 -394.72093 -394.72093 -7.8451329 5.2097176 12.363827 -41.108943 -394.72093 0 935000 -394.72102 -394.72102 -0.87228857 -2.4284535 1.2951947 -1.4836069 -394.72102 0 935100 -394.72103 -394.72103 -0.74434704 -1.3149754 0.14081692 -1.0588827 -394.72103 0 935200 -394.72103 -394.72103 -0.048231073 0.038241275 -0.11392438 -0.069010113 -394.72103 0 935300 -394.72103 -394.72103 0.0085598282 0.0083611445 0.019752762 -0.0024344223 -394.72103 0 935400 -394.72103 -394.72103 -0.014308459 -0.02465762 -0.025863148 0.0075953907 -394.72103 0 935500 -394.72103 -394.72103 0.0091570419 0.0091437487 0.010604838 0.0077225386 -394.72103 0 935600 -394.72103 -394.72103 0.0010166972 0.0014683618 0.00087073018 0.00071099974 -394.72103 0 935700 -394.72103 -394.72103 2.6766391e-05 1.0926981e-05 2.7294842e-05 4.207735e-05 -394.72103 0 935800 -394.72103 -394.72103 3.3569081e-06 3.3048965e-06 3.1866353e-06 3.5791924e-06 -394.72103 0 935827 -394.72103 -394.72103 -1.2772757e-06 -8.8298352e-06 -1.0072674e-06 6.0052755e-06 -394.72103 0 Loop time of 1.43998 on 1 procs for 973 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.719294033 -394.721027469 -394.721027469 Force two-norm initial, final = 0.422605 1.3057e-08 Force max component initial, final = 0.40827 1.06277e-08 Final line search alpha, max atom move = 1 1.06277e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2228 | 1.2228 | 1.2228 | 0.0 | 84.92 Neigh | 0.061248 | 0.061248 | 0.061248 | 0.0 | 4.25 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 2.79 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.0010252 | 0.0010252 | 0.0010252 | 0.0 | 0.07 Other | | 0.1146 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935827 -394.75115 -394.75115 -168.86306 -34.816807 -52.428039 -419.34434 -394.75115 0 935900 -394.75381 -394.75381 -7.3858036 -6.1694845 -9.0803895 -6.9075368 -394.75381 0 936000 -394.75387 -394.75387 -0.66996316 -0.8877931 -0.51510564 -0.60699073 -394.75387 0 936100 -394.75387 -394.75387 0.13380828 0.24505419 -0.029611148 0.18598179 -394.75387 0 936200 -394.75387 -394.75387 0.11629869 -0.058955156 0.28332638 0.12452484 -394.75387 0 936300 -394.75387 -394.75387 0.070715639 0.037416168 0.078937427 0.095793322 -394.75387 0 936400 -394.75387 -394.75387 0.07054385 0.02692742 0.081670128 0.103034 -394.75387 0 936402 -394.75387 -394.75387 0.064594684 0.09321596 0.0653796 0.035188492 -394.75387 0 Loop time of 0.821466 on 1 procs for 575 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.751154522 -394.753866167 -394.753866167 Force two-norm initial, final = 0.524996 0.000195502 Force max component initial, final = 0.504755 0.000112157 Final line search alpha, max atom move = 1 0.000112157 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66749 | 0.66749 | 0.66749 | 0.0 | 81.26 Neigh | 0.043385 | 0.043385 | 0.043385 | 0.0 | 5.28 Comm | 0.017341 | 0.017341 | 0.017341 | 0.0 | 2.11 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.08 Other | | 0.09247 | | | 11.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 936402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936402 -394.79652 -394.79652 -194.17383 -37.116725 -67.044982 -478.35979 -394.79652 0 936500 -394.79999 -394.79999 7.6290243 5.1658944 2.6103433 15.110835 -394.79999 0 936600 -394.80003 -394.80003 -0.93289329 -0.00066095427 -1.3887776 -1.4092413 -394.80003 0 936700 -394.80004 -394.80004 -0.73674856 -0.27109311 -0.67345806 -1.2656945 -394.80004 0 936800 -394.80004 -394.80004 -0.84403392 -0.73441788 -0.29966385 -1.49802 -394.80004 0 936900 -394.80004 -394.80004 -0.20868444 -0.12742553 -0.20586583 -0.29276197 -394.80004 0 937000 -394.80004 -394.80004 -0.18910145 -0.31597157 -0.10249436 -0.14883842 -394.80004 0 937100 -394.80004 -394.80004 -0.11772223 -0.14949547 -0.082963203 -0.12070801 -394.80004 0 937200 -394.80004 -394.80004 -0.069946594 -0.052925072 -0.098202011 -0.058712699 -394.80004 0 937300 -394.80004 -394.80004 -0.020566589 -0.025154136 -0.013373887 -0.023171744 -394.80004 0 937400 -394.80004 -394.80004 -0.044508506 -0.00030419042 -0.049494554 -0.083726773 -394.80004 0 937500 -394.80004 -394.80004 -0.0083812732 -0.023515484 -0.012062429 0.010434094 -394.80004 0 937600 -394.80004 -394.80004 0.0048707238 0.013838449 0.010636446 -0.0098627232 -394.80004 0 937700 -394.80004 -394.80004 0.006363275 0.0061954604 0.0066531309 0.0062412337 -394.80004 0 937800 -394.80004 -394.80004 0.00033416494 0.0031125391 -0.007466411 0.0053563667 -394.80004 0 937900 -394.80004 -394.80004 0.00010207133 0.00019360104 -0.00024888509 0.00036149803 -394.80004 0 938000 -394.80004 -394.80004 2.0224121e-05 1.7023191e-05 2.6369054e-05 1.7280119e-05 -394.80004 0 938100 -394.80004 -394.80004 1.6854708e-07 2.3895682e-07 -1.012213e-07 3.6790571e-07 -394.80004 0 938200 -394.80004 -394.80004 6.8301514e-08 5.4771579e-08 9.8254433e-08 5.1878529e-08 -394.80004 0 938202 -394.80004 -394.80004 8.0905706e-09 1.3310169e-08 7.7505323e-09 3.2110108e-09 -394.80004 0 Loop time of 2.73044 on 1 procs for 1800 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796515179 -394.800035785 -394.800035785 Force two-norm initial, final = 0.600314 2.65041e-11 Force max component initial, final = 0.575581 1.60081e-11 Final line search alpha, max atom move = 1 1.60081e-11 Iterations, force evaluations = 1800 3600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3395 | 2.3395 | 2.3395 | 0.0 | 85.68 Neigh | 0.035924 | 0.035924 | 0.035924 | 0.0 | 1.32 Comm | 0.081373 | 0.081373 | 0.081373 | 0.0 | 2.98 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.01 Modify | 0.0018485 | 0.0018485 | 0.0018485 | 0.0 | 0.07 Other | | 0.2714 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938202 -394.8561 -394.8561 -196.8802 -10.906921 -75.894765 -503.83892 -394.8561 0 938300 -394.85992 -394.85992 2.7762026 2.3711511 3.3608682 2.5965886 -394.85992 0 938400 -394.85998 -394.85998 -0.88111981 -1.4182098 -0.7098628 -0.51528683 -394.85998 0 938500 -394.85998 -394.85998 -0.58385714 -0.8383309 -0.33854635 -0.57469415 -394.85998 0 938600 -394.85998 -394.85998 -0.30669945 1.4572284 -1.4841452 -0.89318161 -394.85998 0 938700 -394.85998 -394.85998 0.26932766 0.42870328 0.3169483 0.062331412 -394.85998 0 938800 -394.85998 -394.85998 -0.037791352 -0.045867177 -0.015312927 -0.052193953 -394.85998 0 938900 -394.85998 -394.85998 -0.024521661 -0.038248018 -0.0047149433 -0.030602021 -394.85998 0 938937 -394.85998 -394.85998 -0.00093010382 -0.00055206967 -0.001272147 -0.0009660948 -394.85998 0 Loop time of 1.13593 on 1 procs for 735 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.856101018 -394.859984529 -394.859984529 Force two-norm initial, final = 0.632528 2.60291e-06 Force max component initial, final = 0.605995 1.52947e-06 Final line search alpha, max atom move = 1 1.52947e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92108 | 0.92108 | 0.92108 | 0.0 | 81.09 Neigh | 0.094433 | 0.094433 | 0.094433 | 0.0 | 8.31 Comm | 0.037217 | 0.037217 | 0.037217 | 0.0 | 3.28 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.07 Other | | 0.08233 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 95 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 : 938937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938937 -394.92826 -394.92826 -177.15049 50.920316 -79.536017 -502.83578 -394.92826 0 939000 -394.93209 -394.93209 3.0179024 -0.3956288 11.298706 -1.84937 -394.93209 0 939100 -394.93218 -394.93218 -0.64549578 -0.14621092 0.49662898 -2.2869054 -394.93218 0 939200 -394.93218 -394.93218 -0.24478958 -0.47251036 -0.047071124 -0.21478725 -394.93218 0 939300 -394.93218 -394.93218 -1.4934897 -0.8838384 -0.82147386 -2.7751567 -394.93218 0 939400 -394.93218 -394.93218 -0.039617759 0.018553433 -0.066392344 -0.071014366 -394.93218 0 939500 -394.93218 -394.93218 -0.012480738 -0.00038474453 -0.030975835 -0.0060816334 -394.93218 0 939600 -394.93218 -394.93218 -0.00045108476 -0.000784559 6.5184344e-05 -0.00063387961 -394.93218 0 939700 -394.93218 -394.93218 -1.8363294e-07 -1.4190423e-05 1.1920133e-06 1.2447511e-05 -394.93218 0 939751 -394.93218 -394.93218 8.9033891e-07 7.5257072e-07 9.4084174e-07 9.7760429e-07 -394.93218 0 Loop time of 0.866299 on 1 procs for 814 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.928263867 -394.932179378 -394.932179378 Force two-norm initial, final = 0.635996 1.86871e-09 Force max component initial, final = 0.604552 1.17555e-09 Final line search alpha, max atom move = 1 1.17555e-09 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71478 | 0.71478 | 0.71478 | 0.0 | 82.51 Neigh | 0.040771 | 0.040771 | 0.040771 | 0.0 | 4.71 Comm | 0.022602 | 0.022602 | 0.022602 | 0.0 | 2.61 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00077248 | 0.00077248 | 0.00077248 | 0.0 | 0.09 Other | | 0.08722 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 94 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939751 -395.00941 -395.00941 -144.77625 152.71369 -85.927425 -501.11503 -395.00941 0 939800 -395.01327 -395.01327 -14.642097 -1.1687287 -1.3530098 -41.404552 -395.01327 0 939900 -395.01346 -395.01346 7.4036825 10.854005 8.6669686 2.6900741 -395.01346 0 940000 -395.01347 -395.01347 -0.55781925 -0.87319927 -0.30581502 -0.49444346 -395.01347 0 940100 -395.01347 -395.01347 0.026648438 -0.065221291 0.051431586 0.093735018 -395.01347 0 940200 -395.01347 -395.01347 0.0040063843 0.0094588707 0.0054793654 -0.0029190832 -395.01347 0 940300 -395.01347 -395.01347 0.0048223871 0.010435795 -0.0027000419 0.0067314083 -395.01347 0 940400 -395.01347 -395.01347 0.0030942165 0.0045106085 0.0034550318 0.0013170091 -395.01347 0 940500 -395.01347 -395.01347 0.0016594561 0.00066784158 0.0043901113 -7.9584649e-05 -395.01347 0 940600 -395.01347 -395.01347 0.00037743775 0.00049866918 0.00019921354 0.00043443052 -395.01347 0 940700 -395.01347 -395.01347 0.00014318673 0.00032903329 -0.00016233265 0.00026285955 -395.01347 0 940800 -395.01347 -395.01347 0.00018312834 0.00031310437 0.00017858135 5.7699308e-05 -395.01347 0 940900 -395.01347 -395.01347 5.1855156e-08 1.0540164e-07 -4.857971e-08 9.8743533e-08 -395.01347 0 940989 -395.01347 -395.01347 2.3597736e-09 -3.8561812e-10 7.0310164e-09 4.3392236e-10 -395.01347 0 Loop time of 1.29548 on 1 procs for 1238 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 = -395.009409229 -395.013466476 -395.013466476 Force two-norm initial, final = 0.65928 1.16418e-11 Force max component initial, final = 0.602279 8.44876e-12 Final line search alpha, max atom move = 1 8.44876e-12 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1255 | 1.1255 | 1.1255 | 0.0 | 86.88 Neigh | 0.034448 | 0.034448 | 0.034448 | 0.0 | 2.66 Comm | 0.034263 | 0.034263 | 0.034263 | 0.0 | 2.64 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.09 Other | | 0.0998 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 940989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940989 -395.0951 -395.0951 -127.55044 194.87604 -85.939274 -491.5881 -395.0951 0 941000 -395.09782 -395.09782 -92.205525 -43.197418 -206.46817 -26.950989 -395.09782 0 941100 -395.09882 -395.09882 -5.6250627 -9.7521099 -12.058966 4.9358878 -395.09882 0 941200 -395.09884 -395.09884 1.6920248 1.6782059 1.6351377 1.7627307 -395.09884 0 941300 -395.09884 -395.09884 1.0115701 0.5244311 0.77157231 1.7387068 -395.09884 0 941400 -395.09884 -395.09884 0.6696532 2.3305463 -0.23048357 -0.091103167 -395.09884 0 941500 -395.09884 -395.09884 -0.00085660003 0.0058738588 -0.03294194 0.024498281 -395.09884 0 941600 -395.09884 -395.09884 -0.024990455 -0.019889471 -0.031380076 -0.023701818 -395.09884 0 941700 -395.09884 -395.09884 0.00013302493 -0.00025268807 0.00031032966 0.00034143321 -395.09884 0 941800 -395.09884 -395.09884 3.4770587e-07 6.9698155e-07 5.8595376e-07 -2.3981771e-07 -395.09884 0 941900 -395.09884 -395.09884 7.108458e-10 -2.0738005e-09 8.1492233e-09 -3.9428854e-09 -395.09884 0 941910 -395.09884 -395.09884 2.5349817e-08 1.0783173e-08 3.9480346e-08 2.5785933e-08 -395.09884 0 Loop time of 1.65479 on 1 procs for 921 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095103864 -395.098837321 -395.098837321 Force two-norm initial, final = 0.664731 5.85326e-11 Force max component initial, final = 0.590665 4.74327e-11 Final line search alpha, max atom move = 1 4.74327e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4148 | 1.4148 | 1.4148 | 0.0 | 85.50 Neigh | 0.061428 | 0.061428 | 0.061428 | 0.0 | 3.71 Comm | 0.043425 | 0.043425 | 0.043425 | 0.0 | 2.62 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.00087142 | 0.00087142 | 0.00087142 | 0.0 | 0.05 Other | | 0.134 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 122 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 : 941910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941910 -395.17853 -395.17853 -153.31332 55.800547 -66.699225 -449.04128 -395.17853 0 942000 -395.18136 -395.18136 -1.3396147 -27.625049 7.8719868 15.734218 -395.18136 0 942100 -395.18138 -395.18138 0.11223206 0.71963585 -0.88233357 0.49939389 -395.18138 0 942200 -395.18138 -395.18138 0.31103959 0.64453027 -0.2251764 0.51376491 -395.18138 0 942300 -395.18138 -395.18138 0.032396911 0.0063242985 0.1067546 -0.01588817 -395.18138 0 942400 -395.18138 -395.18138 0.0012309561 0.0075941378 -0.0046443301 0.00074306047 -395.18138 0 942475 -395.18138 -395.18138 -0.00034437585 0.0010990218 -0.0011573918 -0.00097475759 -395.18138 0 Loop time of 0.613126 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.17853236 -395.181384891 -395.181384891 Force two-norm initial, final = 0.570079 2.31797e-06 Force max component initial, final = 0.539434 1.3901e-06 Final line search alpha, max atom move = 1 1.3901e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50463 | 0.50463 | 0.50463 | 0.0 | 82.30 Neigh | 0.04125 | 0.04125 | 0.04125 | 0.0 | 6.73 Comm | 0.017779 | 0.017779 | 0.017779 | 0.0 | 2.90 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.10 Other | | 0.04875 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 942475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942475 -395.25373 -395.25373 -229.83862 -165.68732 -60.701212 -463.12733 -395.25373 0 942500 -395.25655 -395.25655 -31.648966 -37.709218 27.524705 -84.762386 -395.25655 0 942600 -395.25678 -395.25678 -0.57231662 -0.82742913 -0.034791157 -0.85472957 -395.25678 0 942700 -395.25679 -395.25679 2.616155 -0.03543241 4.0301193 3.8537781 -395.25679 0 942800 -395.25679 -395.25679 -0.015861818 0.04732752 -0.02472051 -0.070192464 -395.25679 0 942900 -395.25679 -395.25679 0.0087023831 0.0073111057 0.013129028 0.0056670155 -395.25679 0 943000 -395.25679 -395.25679 0.0049446237 0.0030887211 0.0052049965 0.0065401534 -395.25679 0 943100 -395.25679 -395.25679 0.0011965963 0.0017105774 0.00036351839 0.001515693 -395.25679 0 943200 -395.25679 -395.25679 -3.6134405e-05 -2.6834512e-05 -0.00013707747 5.5508771e-05 -395.25679 0 943300 -395.25679 -395.25679 -8.2686261e-07 -1.3058864e-06 -1.2502543e-07 -1.049676e-06 -395.25679 0 943380 -395.25679 -395.25679 -4.1553891e-07 -1.6208628e-07 -1.1126258e-07 -9.7326787e-07 -395.25679 0 Loop time of 1.18454 on 1 procs for 905 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.253725332 -395.256786731 -395.256786731 Force two-norm initial, final = 0.615273 1.28335e-09 Force max component initial, final = 0.556237 1.16904e-09 Final line search alpha, max atom move = 1 1.16904e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99505 | 0.99505 | 0.99505 | 0.0 | 84.00 Neigh | 0.031354 | 0.031354 | 0.031354 | 0.0 | 2.65 Comm | 0.047256 | 0.047256 | 0.047256 | 0.0 | 3.99 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.02 Modify | 0.00094938 | 0.00094938 | 0.00094938 | 0.0 | 0.08 Other | | 0.1097 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 943380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943380 -395.31997 -395.31997 -295.2516 -329.76893 -60.979237 -495.00665 -395.31997 0 943400 -395.3232 -395.3232 9.3414034 70.807146 -11.279214 -31.503722 -395.3232 0 943500 -395.32357 -395.32357 -18.149779 -33.887054 -4.145477 -16.416807 -395.32357 0 943600 -395.32362 -395.32362 -0.18273406 -0.23299763 -0.42286046 0.10765592 -395.32362 0 943700 -395.32362 -395.32362 -0.29700691 -0.42808084 -0.44512467 -0.017815202 -395.32362 0 943800 -395.32362 -395.32362 -0.24730838 -0.061537039 -0.21849606 -0.46189205 -395.32362 0 943900 -395.32362 -395.32362 -0.035318756 -0.047033382 -0.059202259 0.000279373 -395.32362 0 943906 -395.32362 -395.32362 -0.0034682232 0.0031837359 -0.0069213156 -0.0066670898 -395.32362 0 Loop time of 0.839301 on 1 procs for 526 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.319973836 -395.323619287 -395.323619287 Force two-norm initial, final = 0.736466 2.34986e-05 Force max component initial, final = 0.594342 8.30528e-06 Final line search alpha, max atom move = 1 8.30528e-06 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68309 | 0.68309 | 0.68309 | 0.0 | 81.39 Neigh | 0.079434 | 0.079434 | 0.079434 | 0.0 | 9.46 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 1.97 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.07 Other | | 0.05954 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 943906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943906 -395.3759 -395.3759 -268.72598 -367.54262 -20.431036 -418.2043 -395.3759 0 944000 -395.3783 -395.3783 -16.841417 -17.068336 -20.810061 -12.645854 -395.3783 0 944100 -395.37831 -395.37831 -2.8683719 -7.7204675 1.3357032 -2.2203514 -395.37831 0 944200 -395.37831 -395.37831 0.11448847 0.30714566 0.29861946 -0.26229972 -395.37831 0 944300 -395.37832 -395.37832 0.076615684 0.20399847 -0.046962113 0.072810698 -395.37832 0 944400 -395.37832 -395.37832 0.042858315 0.049735237 0.022376286 0.056463422 -395.37832 0 944500 -395.37832 -395.37832 0.011966979 0.014916477 -0.0055267455 0.026511204 -395.37832 0 944600 -395.37832 -395.37832 0.079863374 0.070311704 0.051999717 0.1172787 -395.37832 0 944700 -395.37832 -395.37832 -0.01572041 -0.0056650988 -0.039594519 -0.0019016124 -395.37832 0 944753 -395.37832 -395.37832 0.0069251564 0.002004049 0.0073826089 0.011388811 -395.37832 0 Loop time of 1.16529 on 1 procs for 847 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375902956 -395.378315117 -395.378315117 Force two-norm initial, final = 0.682074 2.15682e-05 Force max component initial, final = 0.501923 1.36685e-05 Final line search alpha, max atom move = 1 1.36685e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0192 | 1.0192 | 1.0192 | 0.0 | 87.47 Neigh | 0.038062 | 0.038062 | 0.038062 | 0.0 | 3.27 Comm | 0.031717 | 0.031717 | 0.031717 | 0.0 | 2.72 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.08 Other | | 0.07522 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 944753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944753 -395.41348 -395.41348 -174.9007 -325.45238 40.189897 -239.43962 -395.41348 0 944800 -395.41417 -395.41417 1.972702 2.5923123 2.63183 0.69396381 -395.41417 0 944900 -395.41421 -395.41421 -0.46255367 -0.48108289 -0.14605341 -0.76052472 -395.41421 0 945000 -395.41421 -395.41421 0.80219799 -0.063120646 1.6999496 0.769765 -395.41421 0 945100 -395.41421 -395.41421 0.028313578 0.031827448 0.077432348 -0.024319063 -395.41421 0 945200 -395.41421 -395.41421 0.045160167 -0.0020224958 0.14176513 -0.0042621329 -395.41421 0 945300 -395.41421 -395.41421 -0.0064423748 0.010576127 -0.050881089 0.020977838 -395.41421 0 945400 -395.41421 -395.41421 0.079426252 0.058165237 0.12949353 0.050619991 -395.41421 0 945500 -395.41421 -395.41421 -0.013725033 0.0015465936 -0.018157169 -0.024564524 -395.41421 0 945600 -395.41421 -395.41421 -0.0014739418 -0.0027613472 -0.0032317649 0.0015712868 -395.41421 0 945658 -395.41421 -395.41421 -0.0052936548 -0.0053902415 -0.0029381427 -0.00755258 -395.41421 0 Loop time of 1.02977 on 1 procs for 905 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.413478582 -395.414209766 -395.414209766 Force two-norm initial, final = 0.492302 1.17974e-05 Force max component initial, final = 0.390472 9.06076e-06 Final line search alpha, max atom move = 1 9.06076e-06 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86859 | 0.86859 | 0.86859 | 0.0 | 84.35 Neigh | 0.040175 | 0.040175 | 0.040175 | 0.0 | 3.90 Comm | 0.026295 | 0.026295 | 0.026295 | 0.0 | 2.55 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.10 Other | | 0.09351 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 945658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945658 -395.42796 -395.42796 -38.349557 -178.75152 89.638031 -25.935179 -395.42796 0 945700 -395.42804 -395.42804 1.1262777 1.4412463 0.63202821 1.3055587 -395.42804 0 945800 -395.42805 -395.42805 -0.19039436 -0.20564739 -0.12397853 -0.24155715 -395.42805 0 945900 -395.42805 -395.42805 -0.49713881 -0.19078845 -0.84972942 -0.45089857 -395.42805 0 946000 -395.42805 -395.42805 0.057319778 -0.12575561 0.2427091 0.055005841 -395.42805 0 946100 -395.42805 -395.42805 -0.12730559 -0.18977449 -0.095709662 -0.096432627 -395.42805 0 946200 -395.42805 -395.42805 -0.034387537 -0.086631887 0.016173662 -0.032704387 -395.42805 0 946300 -395.42805 -395.42805 -0.012367338 -0.018234705 -0.0038156008 -0.015051707 -395.42805 0 946400 -395.42805 -395.42805 0.0013577613 0.0035486064 6.9642705e-05 0.00045503485 -395.42805 0 946500 -395.42805 -395.42805 0.0053092686 0.0016804883 0.0086328458 0.0056144716 -395.42805 0 946600 -395.42805 -395.42805 0.00011688924 0.00045030096 -0.00012502044 2.5387211e-05 -395.42805 0 946700 -395.42805 -395.42805 0.00011895936 -1.7044094e-05 0.00039939085 -2.5468672e-05 -395.42805 0 946800 -395.42805 -395.42805 3.5376213e-09 9.5964017e-09 1.4761228e-08 -1.3744766e-08 -395.42805 0 946900 -395.42805 -395.42805 -2.818805e-10 3.5295824e-10 -2.1904082e-10 -9.7955893e-10 -395.42805 0 946905 -395.42805 -395.42805 2.7670679e-10 1.3297261e-09 -1.0446679e-09 5.4506208e-10 -395.42805 0 Loop time of 1.74168 on 1 procs for 1247 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.427958214 -395.42804829 -395.42804829 Force two-norm initial, final = 0.242792 3.36675e-12 Force max component initial, final = 0.214415 1.59535e-12 Final line search alpha, max atom move = 1 1.59535e-12 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5607 | 1.5607 | 1.5607 | 0.0 | 89.61 Neigh | 0.023294 | 0.023294 | 0.023294 | 0.0 | 1.34 Comm | 0.033756 | 0.033756 | 0.033756 | 0.0 | 1.94 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.08 Other | | 0.1223 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 946905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946905 -395.42009 -395.42009 95.983108 -1.8541339 136.22661 153.57684 -395.42009 0 947000 -395.42046 -395.42046 -5.2619263 -5.7356508 -2.2672069 -7.7829213 -395.42046 0 947100 -395.42046 -395.42046 0.10339241 -0.32060213 0.67545136 -0.044671998 -395.42046 0 947200 -395.42046 -395.42046 -1.2176756 -1.2013244 -0.57413939 -1.8775631 -395.42046 0 947300 -395.42046 -395.42046 0.153223 0.033298735 0.19914259 0.22722767 -395.42046 0 947400 -395.42046 -395.42046 0.0057322947 0.0042553655 0.0013063013 0.011635217 -395.42046 0 947500 -395.42046 -395.42046 0.011878044 0.0028252448 0.031529482 0.0012794063 -395.42046 0 947600 -395.42046 -395.42046 0.0081406593 0.018896609 0.0093578754 -0.0038325064 -395.42046 0 947700 -395.42046 -395.42046 0.0041905005 0.0062273355 0.0017197417 0.0046244243 -395.42046 0 947800 -395.42046 -395.42046 1.0096529e-05 3.8841782e-05 -1.4191537e-05 5.6393438e-06 -395.42046 0 947900 -395.42046 -395.42046 4.2732174e-08 -1.5032155e-07 1.9056319e-07 8.7954879e-08 -395.42046 0 948000 -395.42046 -395.42046 -3.0387171e-09 -1.7439678e-08 1.3125691e-08 -4.8021645e-09 -395.42046 0 948035 -395.42046 -395.42046 -3.7739305e-09 -5.4304758e-09 -7.4195947e-09 1.528279e-09 -395.42046 0 Loop time of 1.86512 on 1 procs for 1130 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.420094724 -395.420464409 -395.420464409 Force two-norm initial, final = 0.253717 1.143e-11 Force max component initial, final = 0.184207 8.89931e-12 Final line search alpha, max atom move = 1 8.89931e-12 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5874 | 1.5874 | 1.5874 | 0.0 | 85.11 Neigh | 0.020674 | 0.020674 | 0.020674 | 0.0 | 1.11 Comm | 0.044509 | 0.044509 | 0.044509 | 0.0 | 2.39 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.06 Other | | 0.2111 | | | 11.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 948035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948035 -395.39133 -395.39133 174.75039 100.98037 168.9176 254.3532 -395.39133 0 948100 -395.39203 -395.39203 6.6679836 -12.755832 20.600188 12.159595 -395.39203 0 948200 -395.39205 -395.39205 -1.3611734 -1.1044444 -2.2237717 -0.75530414 -395.39205 0 948300 -395.39205 -395.39205 -1.3394667 -1.9142183 -0.35620918 -1.7479727 -395.39205 0 948400 -395.39205 -395.39205 0.050251061 -0.38860728 0.68475434 -0.14539387 -395.39205 0 948500 -395.39205 -395.39205 -0.078270755 -0.15895055 -0.02641513 -0.049446587 -395.39205 0 948600 -395.39205 -395.39205 -0.028228447 -0.03948059 -0.02081351 -0.024391241 -395.39205 0 948700 -395.39205 -395.39205 -0.0041575585 -0.0035933425 -0.0016620588 -0.0072172742 -395.39205 0 948800 -395.39205 -395.39205 0.00065390502 0.0023977068 0.00046418561 -0.00090017739 -395.39205 0 948900 -395.39205 -395.39205 -4.042995e-05 6.4511061e-05 -0.0002280449 4.224399e-05 -395.39205 0 949000 -395.39205 -395.39205 -3.4559333e-06 2.9220822e-05 -3.3931035e-05 -5.6575863e-06 -395.39205 0 949100 -395.39205 -395.39205 -0.00019942837 -0.00030913402 0.0001354402 -0.00042459128 -395.39205 0 949200 -395.39205 -395.39205 1.4472978e-07 3.2253018e-08 -1.4258775e-08 4.161951e-07 -395.39205 0 949300 -395.39205 -395.39205 8.9329624e-10 1.7573619e-09 1.9209198e-09 -9.9839306e-10 -395.39205 0 949361 -395.39205 -395.39205 -5.3171361e-09 -1.6651706e-09 -1.2445628e-08 -1.8406099e-09 -395.39205 0 Loop time of 1.99252 on 1 procs for 1326 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.391333231 -395.392052488 -395.392052488 Force two-norm initial, final = 0.394667 1.52711e-11 Force max component initial, final = 0.305116 1.49313e-11 Final line search alpha, max atom move = 1 1.49313e-11 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7564 | 1.7564 | 1.7564 | 0.0 | 88.15 Neigh | 0.045363 | 0.045363 | 0.045363 | 0.0 | 2.28 Comm | 0.035881 | 0.035881 | 0.035881 | 0.0 | 1.80 Output | 0.00026226 | 0.00026226 | 0.00026226 | 0.0 | 0.01 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.07 Other | | 0.1533 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 949361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949361 -395.3441 -395.3441 206.2724 128.7305 175.39261 314.69408 -395.3441 0 949400 -395.34504 -395.34504 9.3008902 9.6061135 28.943569 -10.647012 -395.34504 0 949500 -395.34509 -395.34509 2.6503625 4.2951893 1.7620781 1.89382 -395.34509 0 949600 -395.34509 -395.34509 0.82961723 -0.054358298 1.2558318 1.2873782 -395.34509 0 949700 -395.34509 -395.34509 0.40283805 0.031889915 0.57282813 0.60379611 -395.34509 0 949800 -395.3451 -395.3451 -0.072370002 -0.3126682 -0.22437285 0.31993104 -395.3451 0 949900 -395.3451 -395.3451 -0.042891931 -0.059082677 -0.039907149 -0.029685968 -395.3451 0 950000 -395.3451 -395.3451 -0.035836639 0.018718624 -0.058388733 -0.067839808 -395.3451 0 950100 -395.3451 -395.3451 -0.0058281729 0.0028425466 -0.055628389 0.035301323 -395.3451 0 950200 -395.3451 -395.3451 -0.010268545 -0.014882053 -0.029152128 0.013228545 -395.3451 0 950300 -395.3451 -395.3451 -0.0175084 -0.025010979 -0.015881845 -0.011632377 -395.3451 0 950400 -395.3451 -395.3451 0.022884062 0.03838871 -0.0022853549 0.03254883 -395.3451 0 950500 -395.3451 -395.3451 0.0043086995 0.0029799846 0.0045030068 0.0054431071 -395.3451 0 950600 -395.3451 -395.3451 0.00066894196 0.0015764841 0.0010380506 -0.00060770888 -395.3451 0 950700 -395.3451 -395.3451 0.0025253882 0.0022356211 0.0020700257 0.0032705177 -395.3451 0 950800 -395.3451 -395.3451 2.4795061e-05 2.9207608e-05 -3.7161853e-05 8.2339429e-05 -395.3451 0 950900 -395.3451 -395.3451 -2.6726586e-08 -3.8136233e-07 -5.1735677e-07 8.1853933e-07 -395.3451 0 951000 -395.3451 -395.3451 -5.8723615e-09 4.3899781e-09 -1.7122392e-08 -4.8846708e-09 -395.3451 0 951021 -395.3451 -395.3451 -5.1788498e-10 1.9092531e-09 -1.5643392e-09 -1.8985689e-09 -395.3451 0 Loop time of 2.43923 on 1 procs for 1660 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.344098071 -395.345095395 -395.345095395 Force two-norm initial, final = 0.468452 4.22562e-12 Force max component initial, final = 0.377573 2.29128e-12 Final line search alpha, max atom move = 1 2.29128e-12 Iterations, force evaluations = 1660 3320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1582 | 2.1582 | 2.1582 | 0.0 | 88.48 Neigh | 0.013361 | 0.013361 | 0.013361 | 0.0 | 0.55 Comm | 0.069296 | 0.069296 | 0.069296 | 0.0 | 2.84 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.01 Modify | 0.0017855 | 0.0017855 | 0.0017855 | 0.0 | 0.07 Other | | 0.1962 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 951021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951021 -395.28565 -395.28565 240.03549 157.02227 165.34297 397.74124 -395.28565 0 951100 -395.28733 -395.28733 -3.4904097 -4.243959 -3.4890712 -2.7381989 -395.28733 0 951200 -395.28738 -395.28738 -0.6209788 -1.4488087 -0.38150382 -0.032623865 -395.28738 0 951300 -395.28738 -395.28738 -0.37648295 -0.32478213 -0.30274673 -0.50192 -395.28738 0 951400 -395.28738 -395.28738 0.14311914 -0.10103595 0.56764518 -0.037251807 -395.28738 0 951500 -395.28738 -395.28738 -0.14694917 0.17660814 -0.3133319 -0.30412375 -395.28738 0 951600 -395.28738 -395.28738 0.028820733 0.023169542 0.030002734 0.033289922 -395.28738 0 951700 -395.28738 -395.28738 0.053404512 0.020669101 0.086606589 0.052937847 -395.28738 0 951800 -395.28738 -395.28738 -0.026971416 -0.023911076 4.7648798e-05 -0.057050822 -395.28738 0 951900 -395.28738 -395.28738 -0.064758037 -0.074037922 -0.058025368 -0.06221082 -395.28738 0 952000 -395.28738 -395.28738 -0.014243275 -0.018628565 -0.011585778 -0.012515483 -395.28738 0 952100 -395.28738 -395.28738 0.040382664 0.059840424 0.012462177 0.048845392 -395.28738 0 952200 -395.28738 -395.28738 0.029204388 0.043389079 0.018367659 0.025856426 -395.28738 0 952300 -395.28738 -395.28738 0.030332008 0.025476676 0.038924649 0.026594698 -395.28738 0 952400 -395.28738 -395.28738 0.013596338 0.0021893917 0.019594656 0.019004967 -395.28738 0 952500 -395.28738 -395.28738 0.012370961 0.013677511 0.00983672 0.01359865 -395.28738 0 952600 -395.28738 -395.28738 0.0084515714 -0.0081702305 0.011693236 0.021831709 -395.28738 0 952700 -395.28738 -395.28738 0.0018913778 -0.0013346584 0.0043945002 0.0026142916 -395.28738 0 952800 -395.28738 -395.28738 -0.00013844758 -0.00080335295 0.00029901011 8.9000086e-05 -395.28738 0 952873 -395.28738 -395.28738 4.5997271e-05 2.1670717e-05 8.5315366e-05 3.1005729e-05 -395.28738 0 Loop time of 2.16782 on 1 procs for 1852 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.285649718 -395.287379155 -395.287379155 Force two-norm initial, final = 0.562619 1.67038e-07 Force max component initial, final = 0.477326 1.02421e-07 Final line search alpha, max atom move = 1 1.02421e-07 Iterations, force evaluations = 1852 3704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8654 | 1.8654 | 1.8654 | 0.0 | 86.05 Neigh | 0.070842 | 0.070842 | 0.070842 | 0.0 | 3.27 Comm | 0.052438 | 0.052438 | 0.052438 | 0.0 | 2.42 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.02 Modify | 0.0019803 | 0.0019803 | 0.0019803 | 0.0 | 0.09 Other | | 0.1768 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 95 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 : 952873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952873 -395.22799 -395.22799 236.03276 154.85576 144.13905 409.10348 -395.22799 0 952900 -395.22967 -395.22967 -21.512333 -81.823544 0.64585211 16.640692 -395.22967 0 953000 -395.22984 -395.22984 -5.420114 -22.364603 -7.3327786 13.437039 -395.22984 0 953100 -395.22985 -395.22985 -2.0666733 -2.7435826 -1.1887076 -2.2677296 -395.22985 0 953200 -395.22985 -395.22985 -0.054543472 -0.028005258 -0.052281797 -0.083343361 -395.22985 0 953300 -395.22985 -395.22985 -0.013150755 0.087797917 0.066045013 -0.1932952 -395.22985 0 953400 -395.22985 -395.22985 -0.0066841455 -0.0097662419 0.0049910096 -0.015277204 -395.22985 0 953500 -395.22985 -395.22985 -0.0016432829 0.0011958508 -0.0046118197 -0.0015138799 -395.22985 0 953600 -395.22985 -395.22985 0.00120483 -0.012993969 0.012950411 0.0036580473 -395.22985 0 953700 -395.22985 -395.22985 0.00029869597 -3.996866e-05 0.00029617363 0.00063988296 -395.22985 0 953800 -395.22985 -395.22985 9.628855e-06 4.7705843e-06 8.8869495e-06 1.5229031e-05 -395.22985 0 953900 -395.22985 -395.22985 2.8037354e-07 2.2776913e-06 -1.4320148e-06 -4.555914e-09 -395.22985 0 954000 -395.22985 -395.22985 -6.4408442e-10 -1.3894152e-09 -7.364687e-10 1.9363063e-10 -395.22985 0 954080 -395.22985 -395.22985 2.7069345e-09 2.4789083e-09 9.9754932e-10 4.6443457e-09 -395.22985 0 Loop time of 2.22393 on 1 procs for 1207 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.227985673 -395.229852242 -395.229852242 Force two-norm initial, final = 0.565939 6.54588e-12 Force max component initial, final = 0.491109 5.57537e-12 Final line search alpha, max atom move = 1 5.57537e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9521 | 1.9521 | 1.9521 | 0.0 | 87.78 Neigh | 0.046154 | 0.046154 | 0.046154 | 0.0 | 2.08 Comm | 0.04131 | 0.04131 | 0.04131 | 0.0 | 1.86 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.01 Modify | 0.0013762 | 0.0013762 | 0.0013762 | 0.0 | 0.06 Other | | 0.1827 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 98 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 : 954080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954080 -395.17577 -395.17577 163.67342 73.886031 122.89302 294.24121 -395.17577 0 954100 -395.17653 -395.17653 -23.72876 -0.19491988 -16.07222 -54.919141 -395.17653 0 954200 -395.17665 -395.17665 -0.3213691 -0.44679532 -0.67397821 0.15666623 -395.17665 0 954300 -395.17666 -395.17666 0.55463383 0.6451276 0.22894624 0.78982765 -395.17666 0 954400 -395.17666 -395.17666 0.045463826 0.074960147 0.049292439 0.012138892 -395.17666 0 954500 -395.17666 -395.17666 -0.052649211 0.047133372 -0.0585684 -0.1465126 -395.17666 0 954530 -395.17666 -395.17666 -0.022647872 -0.0068913072 -0.054086913 -0.0069653957 -395.17666 0 Loop time of 0.608105 on 1 procs for 450 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.175767148 -395.176656487 -395.176656487 Force two-norm initial, final = 0.40118 8.68159e-05 Force max component initial, final = 0.35333 6.49635e-05 Final line search alpha, max atom move = 1 6.49635e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51098 | 0.51098 | 0.51098 | 0.0 | 84.03 Neigh | 0.027022 | 0.027022 | 0.027022 | 0.0 | 4.44 Comm | 0.028276 | 0.028276 | 0.028276 | 0.0 | 4.65 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.08 Other | | 0.04122 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954530 -395.13012 -395.13012 120.43113 30.991924 103.97722 226.32425 -395.13012 0 954600 -395.13058 -395.13058 2.4408499 7.3612648 -0.86243424 0.8237191 -395.13058 0 954700 -395.1306 -395.1306 0.085202754 -0.31287699 0.21185457 0.35663068 -395.1306 0 954800 -395.1306 -395.1306 0.2295302 0.13375279 0.30213202 0.25270579 -395.1306 0 954900 -395.1306 -395.1306 -0.0029861744 0.002254111 -0.0066832512 -0.0045293831 -395.1306 0 955000 -395.1306 -395.1306 -0.0012769215 -0.0057033216 -0.030641042 0.0325136 -395.1306 0 955100 -395.1306 -395.1306 -0.0059156957 -0.014704448 0.0043321475 -0.0073747871 -395.1306 0 955200 -395.1306 -395.1306 0.0034808947 0.0046725493 -0.0014542978 0.0072244327 -395.1306 0 955300 -395.1306 -395.1306 8.6989206e-05 0.00083413045 0.00024194943 -0.00081511226 -395.1306 0 955400 -395.1306 -395.1306 1.0916238e-05 5.6229602e-06 1.0764069e-05 1.6361685e-05 -395.1306 0 955500 -395.1306 -395.1306 1.9827935e-06 1.461669e-06 3.4159123e-06 1.0707992e-06 -395.1306 0 955548 -395.1306 -395.1306 8.6092815e-07 1.4638523e-06 3.3687957e-08 1.0852442e-06 -395.1306 0 Loop time of 1.20481 on 1 procs for 1018 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.130119729 -395.130597014 -395.130597014 Force two-norm initial, final = 0.30638 2.19817e-09 Force max component initial, final = 0.271833 1.75853e-09 Final line search alpha, max atom move = 1 1.75853e-09 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 85.92 Neigh | 0.027885 | 0.027885 | 0.027885 | 0.0 | 2.31 Comm | 0.030179 | 0.030179 | 0.030179 | 0.0 | 2.50 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.09 Other | | 0.1102 | | | 9.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 955548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955548 -395.09539 -395.09539 83.728486 9.2285786 65.985023 175.97186 -395.09539 0 955600 -395.09562 -395.09562 -1.993949 2.0627447 -12.387081 4.342489 -395.09562 0 955700 -395.09564 -395.09564 -0.872843 -0.78845403 -1.5528865 -0.27718845 -395.09564 0 955800 -395.09564 -395.09564 0.12203514 0.13359379 0.098851309 0.13366032 -395.09564 0 955900 -395.09564 -395.09564 -0.0086576208 0.005616819 -0.016553991 -0.01503569 -395.09564 0 956000 -395.09564 -395.09564 0.016158697 -0.01198197 0.033478528 0.026979533 -395.09564 0 956100 -395.09564 -395.09564 -9.9352264e-05 0.0013844634 -0.014346228 0.012663708 -395.09564 0 956200 -395.09564 -395.09564 0.0072898248 -0.015102489 0.016519688 0.020452276 -395.09564 0 956300 -395.09564 -395.09564 0.0010873892 0.00088765918 0.00090596156 0.001468547 -395.09564 0 956400 -395.09564 -395.09564 -6.0994411e-05 -0.00010786289 -0.00011364364 3.8523295e-05 -395.09564 0 956497 -395.09564 -395.09564 -9.9287099e-07 2.2272105e-06 -1.5587151e-06 -3.6471083e-06 -395.09564 0 Loop time of 1.20404 on 1 procs for 949 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095388921 -395.095636852 -395.095636852 Force two-norm initial, final = 0.228692 1.71229e-08 Force max component initial, final = 0.211391 4.38103e-09 Final line search alpha, max atom move = 1 4.38103e-09 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0383 | 1.0383 | 1.0383 | 0.0 | 86.23 Neigh | 0.050319 | 0.050319 | 0.050319 | 0.0 | 4.18 Comm | 0.027741 | 0.027741 | 0.027741 | 0.0 | 2.30 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.08 Other | | 0.08653 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 956497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956497 -395.07487 -395.07487 39.757964 -8.6347455 7.2352929 120.67334 -395.07487 0 956500 -395.07488 -395.07488 5.6193044 7.2612046 4.9779948 4.6187138 -395.07488 0 956600 -395.07495 -395.07495 -0.02128318 2.8740741 -0.41011957 -2.5278041 -395.07495 0 956700 -395.07495 -395.07495 -0.26147028 -0.093793467 -0.085147844 -0.60546953 -395.07495 0 956800 -395.07495 -395.07495 0.056392232 0.057034522 0.019039632 0.093102543 -395.07495 0 956900 -395.07495 -395.07495 0.029295527 -0.016758681 0.082632666 0.022012596 -395.07495 0 956995 -395.07495 -395.07495 -0.0042645928 0.0020649516 -0.0079482345 -0.0069104954 -395.07495 0 Loop time of 0.634218 on 1 procs for 498 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074865133 -395.074953599 -395.074953599 Force two-norm initial, final = 0.146489 1.47332e-05 Force max component initial, final = 0.14498 9.55029e-06 Final line search alpha, max atom move = 1 9.55029e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53279 | 0.53279 | 0.53279 | 0.0 | 84.01 Neigh | 0.022039 | 0.022039 | 0.022039 | 0.0 | 3.48 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 2.35 Output | 0.00011444 | 0.00011444 | 0.00011444 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.08 Other | | 0.06387 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 46 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 : 956995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956995 -395.06963 -395.06963 -6.8099544 -27.557346 -50.73523 57.862713 -395.06963 0 957000 -395.06966 -395.06966 -5.1214478 -18.448254 -41.406292 44.490202 -395.06966 0 957100 -395.06967 -395.06967 0.3690884 0.74885701 0.1228952 0.235513 -395.06967 0 957200 -395.06967 -395.06967 -0.11276685 -0.18010803 -0.18124544 0.02305293 -395.06967 0 957300 -395.06967 -395.06967 0.040038545 0.099849534 0.013445505 0.0068205965 -395.06967 0 957400 -395.06967 -395.06967 0.013699948 0.018168765 0.0056777098 0.01725337 -395.06967 0 957500 -395.06967 -395.06967 0.0027144524 0.003067509 0.0017866519 0.0032891964 -395.06967 0 957600 -395.06967 -395.06967 -0.0044222761 -0.0054699523 -0.0026020147 -0.0051948611 -395.06967 0 957700 -395.06967 -395.06967 -0.00010013129 2.5972407e-05 4.129991e-05 -0.00036766618 -395.06967 0 957800 -395.06967 -395.06967 -3.7566401e-08 -6.8065817e-07 5.531461e-07 1.481286e-08 -395.06967 0 957900 -395.06967 -395.06967 -3.9157269e-08 -4.0925715e-08 7.1660062e-08 -1.4820615e-07 -395.06967 0 957984 -395.06967 -395.06967 3.5260039e-09 4.2733794e-09 2.7759447e-09 3.5286877e-09 -395.06967 0 Loop time of 1.11924 on 1 procs for 989 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069631948 -395.069674074 -395.069674074 Force two-norm initial, final = 0.100058 1.04062e-11 Force max component initial, final = 0.0695222 5.1346e-12 Final line search alpha, max atom move = 1 5.1346e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97049 | 0.97049 | 0.97049 | 0.0 | 86.71 Neigh | 0.006253 | 0.006253 | 0.006253 | 0.0 | 0.56 Comm | 0.043446 | 0.043446 | 0.043446 | 0.0 | 3.88 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0011036 | 0.0011036 | 0.0011036 | 0.0 | 0.10 Other | | 0.09773 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 957984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957984 -395.07857 -395.07857 -51.28217 -52.138345 -86.733477 -14.974688 -395.07857 0 958000 -395.0787 -395.0787 20.825921 4.7284534 26.327136 31.422174 -395.0787 0 958100 -395.0787 -395.0787 1.4117923 1.2718369 2.2781566 0.68538339 -395.0787 0 958200 -395.0787 -395.0787 -0.0025587882 -0.010555163 -0.064095323 0.066974122 -395.0787 0 958300 -395.0787 -395.0787 0.0081660549 0.0063248672 0.010365525 0.0078077723 -395.0787 0 958400 -395.0787 -395.0787 8.6149367e-05 0.00040496554 -0.00094670772 0.00080019028 -395.0787 0 958500 -395.0787 -395.0787 2.7031467e-05 7.2842148e-06 -4.0911188e-05 0.00011472137 -395.0787 0 958600 -395.0787 -395.0787 4.4833641e-07 7.7671031e-07 2.4803524e-07 3.2026368e-07 -395.0787 0 958700 -395.0787 -395.0787 -2.3402164e-09 -9.1969585e-09 1.5740778e-08 -1.3564469e-08 -395.0787 0 958800 -395.0787 -395.0787 1.2026255e-10 8.9592926e-10 3.9870103e-11 -5.7501171e-10 -395.0787 0 958831 -395.0787 -395.0787 -3.8939487e-09 -6.3155946e-10 -7.2553003e-09 -3.7949864e-09 -395.0787 0 Loop time of 1.04674 on 1 procs for 847 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.078569021 -395.078704604 -395.078704604 Force two-norm initial, final = 0.128759 1.04706e-11 Force max component initial, final = 0.104209 8.71697e-12 Final line search alpha, max atom move = 1 8.71697e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93472 | 0.93472 | 0.93472 | 0.0 | 89.30 Neigh | 0.003381 | 0.003381 | 0.003381 | 0.0 | 0.32 Comm | 0.030354 | 0.030354 | 0.030354 | 0.0 | 2.90 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.09 Other | | 0.07719 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 958831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958831 -395.09903 -395.09903 -106.91831 -97.565401 -112.05379 -111.13575 -395.09903 0 958900 -395.09948 -395.09948 -4.9472228 1.270623 -11.825591 -4.2867003 -395.09948 0 959000 -395.0995 -395.0995 1.8638515 -0.17972321 1.0431057 4.728172 -395.0995 0 959100 -395.0995 -395.0995 -0.056165105 -0.86315739 0.35495321 0.33970886 -395.0995 0 959200 -395.0995 -395.0995 -0.39823808 -0.46992882 -1.1590411 0.43425573 -395.0995 0 959300 -395.0995 -395.0995 -0.042067901 -0.012514186 -0.064401441 -0.049288075 -395.0995 0 959400 -395.0995 -395.0995 -0.017033329 -0.0056912388 -0.025302813 -0.020105935 -395.0995 0 959500 -395.0995 -395.0995 -0.1145989 -0.19098304 0.0030975365 -0.15591119 -395.0995 0 959589 -395.0995 -395.0995 0.0058562586 0.0031369802 0.0043568856 0.01007491 -395.0995 0 Loop time of 1.13273 on 1 procs for 758 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.099033384 -395.099497315 -395.099497315 Force two-norm initial, final = 0.231833 3.1957e-05 Force max component initial, final = 0.13462 1.21025e-05 Final line search alpha, max atom move = 1 1.21025e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95604 | 0.95604 | 0.95604 | 0.0 | 84.40 Neigh | 0.025046 | 0.025046 | 0.025046 | 0.0 | 2.21 Comm | 0.050394 | 0.050394 | 0.050394 | 0.0 | 4.45 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.06 Other | | 0.1004 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 29 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 : 959589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959589 -395.12832 -395.12832 -190.17587 -176.30518 -144.10838 -250.11406 -395.12832 0 959600 -395.12947 -395.12947 6.5585031 3.7803233 -47.895447 63.790633 -395.12947 0 959700 -395.12973 -395.12973 2.9476241 14.689981 4.8696523 -10.716761 -395.12973 0 959800 -395.12974 -395.12974 0.24172702 -0.25022852 0.43700308 0.53840651 -395.12974 0 959900 -395.12974 -395.12974 0.93421604 1.2677922 -0.14927205 1.684128 -395.12974 0 960000 -395.12974 -395.12974 -0.16293622 -0.1796599 -0.096911964 -0.21223679 -395.12974 0 960100 -395.12974 -395.12974 -0.075279751 -0.060022721 -0.17613901 0.010322474 -395.12974 0 960200 -395.12974 -395.12974 -0.036809305 -0.050020206 -0.036629862 -0.023777849 -395.12974 0 960300 -395.12974 -395.12974 -0.016901471 0.033296318 -0.11489386 0.030893127 -395.12974 0 960369 -395.12974 -395.12974 0.014577106 0.012355052 0.017889476 0.01348679 -395.12974 0 Loop time of 0.845816 on 1 procs for 780 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128318366 -395.129735916 -395.129735916 Force two-norm initial, final = 0.419266 5.82997e-05 Force max component initial, final = 0.30043 2.14806e-05 Final line search alpha, max atom move = 1 2.14806e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74556 | 0.74556 | 0.74556 | 0.0 | 88.15 Neigh | 0.019967 | 0.019967 | 0.019967 | 0.0 | 2.36 Comm | 0.020314 | 0.020314 | 0.020314 | 0.0 | 2.40 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.02 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.09 Other | | 0.05904 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 960369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960369 -395.16474 -395.16474 -228.71333 -195.26765 -175.5424 -315.32996 -395.16474 0 960400 -395.16632 -395.16632 -2.4388542 7.8202232 -8.8385335 -6.2982522 -395.16632 0 960500 -395.16645 -395.16645 -0.753811 -1.9337089 1.0058971 -1.3336212 -395.16645 0 960600 -395.16646 -395.16646 -0.13720075 -0.049997342 -0.39636192 0.034757024 -395.16646 0 960700 -395.16646 -395.16646 0.22253744 0.3574957 0.57698579 -0.26686919 -395.16646 0 960800 -395.16646 -395.16646 -0.0075001616 0.0011046091 -0.035529106 0.011924012 -395.16646 0 960900 -395.16646 -395.16646 -0.013200292 0.023196564 -0.055458347 -0.0073390924 -395.16646 0 961000 -395.16646 -395.16646 -0.0061151268 -0.0018538013 -0.0078274353 -0.0086641437 -395.16646 0 961100 -395.16646 -395.16646 0.012470111 0.0082014264 0.01461565 0.014593256 -395.16646 0 961200 -395.16646 -395.16646 0.00061135082 0.00033044937 0.0008120721 0.000691531 -395.16646 0 961300 -395.16646 -395.16646 5.8544121e-05 4.396146e-05 6.0664491e-05 7.1006412e-05 -395.16646 0 961400 -395.16646 -395.16646 1.8316364e-07 -8.0892714e-07 1.3498115e-06 8.606546e-09 -395.16646 0 961500 -395.16646 -395.16646 3.0808084e-10 -8.6091789e-11 2.2567515e-08 -2.1557181e-08 -395.16646 0 961600 -395.16646 -395.16646 -2.7192246e-09 -8.9306353e-09 5.430611e-09 -4.6576494e-09 -395.16646 0 961627 -395.16646 -395.16646 1.4100371e-09 3.0065744e-09 3.6733434e-10 8.562027e-10 -395.16646 0 Loop time of 1.91504 on 1 procs for 1258 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.164738526 -395.166457392 -395.166457392 Force two-norm initial, final = 0.506826 5.77314e-12 Force max component initial, final = 0.378646 3.60947e-12 Final line search alpha, max atom move = 1 3.60947e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6143 | 1.6143 | 1.6143 | 0.0 | 84.29 Neigh | 0.072304 | 0.072304 | 0.072304 | 0.0 | 3.78 Comm | 0.049081 | 0.049081 | 0.049081 | 0.0 | 2.56 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.07 Other | | 0.1779 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 961627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961627 -395.19853 -395.19853 -185.12475 -123.99231 -191.32567 -240.05626 -395.19853 0 961700 -395.19939 -395.19939 2.8331962 1.0068472 2.8697153 4.6230261 -395.19939 0 961800 -395.19941 -395.19941 0.1382455 -0.0081797654 0.2624646 0.16045168 -395.19941 0 961900 -395.19941 -395.19941 0.36448143 0.49860076 0.19594003 0.39890349 -395.19941 0 962000 -395.19941 -395.19941 0.22963468 0.29101049 0.23339646 0.16449709 -395.19941 0 962100 -395.19941 -395.19941 0.023621833 0.037932871 -0.029878866 0.062811495 -395.19941 0 962200 -395.19941 -395.19941 0.096423535 0.12402168 0.0094611534 0.15578777 -395.19941 0 962300 -395.19941 -395.19941 0.080037988 0.045888687 0.14828754 0.045937738 -395.19941 0 962400 -395.19941 -395.19941 -0.026382873 -0.0089859064 -0.016595739 -0.053566975 -395.19941 0 962500 -395.19941 -395.19941 -0.019278209 -0.018251655 -0.030031893 -0.009551078 -395.19941 0 962597 -395.19941 -395.19941 0.021124109 0.032322924 0.021869738 0.0091796637 -395.19941 0 Loop time of 1.56863 on 1 procs for 970 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.198530837 -395.199407159 -395.199407159 Force two-norm initial, final = 0.407021 5.09968e-05 Force max component initial, final = 0.288161 3.87907e-05 Final line search alpha, max atom move = 1 3.87907e-05 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 83.12 Neigh | 0.055208 | 0.055208 | 0.055208 | 0.0 | 3.52 Comm | 0.040209 | 0.040209 | 0.040209 | 0.0 | 2.56 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.06 Other | | 0.1683 | | | 10.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 56 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 : 962597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962597 -395.21972 -395.21972 -146.66011 -62.645335 -184.52403 -192.81098 -395.21972 0 962600 -395.21976 -395.21976 83.488514 23.52003 113.23552 113.70999 -395.21976 0 962700 -395.22027 -395.22027 0.87476019 0.89418711 0.8008133 0.92928015 -395.22027 0 962800 -395.22028 -395.22028 0.17385696 0.093089843 0.19873419 0.22974685 -395.22028 0 962900 -395.22028 -395.22028 0.16083745 0.1572473 0.2536806 0.071584457 -395.22028 0 963000 -395.22028 -395.22028 0.13041489 0.10586845 0.0094107952 0.27596543 -395.22028 0 963100 -395.22028 -395.22028 0.026397493 -0.039830492 0.083590061 0.03543291 -395.22028 0 963200 -395.22028 -395.22028 0.083083663 0.069234006 0.068657735 0.11135925 -395.22028 0 963300 -395.22028 -395.22028 0.0016648428 0.0034008863 -0.013159345 0.014752987 -395.22028 0 963400 -395.22028 -395.22028 -0.001277135 -0.018560621 0.002692505 0.012036711 -395.22028 0 963500 -395.22028 -395.22028 9.469444e-06 -9.9321783e-05 5.7173286e-05 7.0556829e-05 -395.22028 0 963514 -395.22028 -395.22028 -0.0011508906 -0.0013826124 -0.0004031295 -0.00166693 -395.22028 0 Loop time of 1.6916 on 1 procs for 917 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.21971661 -395.220279295 -395.220279295 Force two-norm initial, final = 0.336093 2.66028e-06 Force max component initial, final = 0.23139 2.00032e-06 Final line search alpha, max atom move = 1 2.00032e-06 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.462 | 1.462 | 1.462 | 0.0 | 86.42 Neigh | 0.046146 | 0.046146 | 0.046146 | 0.0 | 2.73 Comm | 0.051176 | 0.051176 | 0.051176 | 0.0 | 3.03 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.06 Other | | 0.1312 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 963514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963514 -395.22632 -395.22632 -78.166572 46.560412 -150.69229 -130.36784 -395.22632 0 963600 -395.22661 -395.22661 -2.090973 -2.4717909 -1.9271461 -1.8739821 -395.22661 0 963700 -395.22661 -395.22661 0.24237611 0.36630377 0.52552466 -0.1647001 -395.22661 0 963800 -395.22661 -395.22661 -0.63255656 -0.93326422 -0.14345424 -0.8209512 -395.22661 0 963900 -395.22661 -395.22661 0.38718423 0.46238184 0.26178237 0.43738848 -395.22661 0 964000 -395.22661 -395.22661 0.1273676 0.14403892 0.12959812 0.10846576 -395.22661 0 964100 -395.22661 -395.22661 -0.041206769 -0.033395838 -0.035491252 -0.054733217 -395.22661 0 964200 -395.22661 -395.22661 -0.0019188697 -0.0027394267 -0.0020266734 -0.00099050899 -395.22661 0 964292 -395.22661 -395.22661 7.1342741e-06 9.0195626e-05 -7.9311453e-05 1.0518649e-05 -395.22661 0 Loop time of 1.04676 on 1 procs for 778 steps with 116 atoms 68.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.226317577 -395.226609436 -395.226609436 Force two-norm initial, final = 0.249958 1.45144e-07 Force max component initial, final = 0.180807 1.08191e-07 Final line search alpha, max atom move = 1 1.08191e-07 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85932 | 0.85932 | 0.85932 | 0.0 | 82.09 Neigh | 0.015484 | 0.015484 | 0.015484 | 0.0 | 1.48 Comm | 0.019957 | 0.019957 | 0.019957 | 0.0 | 1.91 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.01637 | 0.01637 | 0.01637 | 0.0 | 1.56 Other | | 0.1355 | | | 12.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 964292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964292 -395.21763 -395.21763 32.840435 207.19661 -110.09503 1.4197195 -395.21763 0 964300 -395.21771 -395.21771 -16.698468 -14.054915 -20.183423 -15.857066 -395.21771 0 964400 -395.21772 -395.21772 0.92985248 0.60866629 1.2397132 0.9411779 -395.21772 0 964500 -395.21772 -395.21772 0.4572749 0.79589052 0.21205809 0.36387609 -395.21772 0 964600 -395.21772 -395.21772 0.011971626 -0.1400783 0.032553801 0.14343938 -395.21772 0 964700 -395.21772 -395.21772 -0.0020053121 0.0036969861 0.0098165366 -0.019529459 -395.21772 0 964800 -395.21772 -395.21772 -0.00013092109 0.00075279665 3.4067316e-05 -0.0011796272 -395.21772 0 964900 -395.21772 -395.21772 0.00058063539 0.00051242307 0.00012550669 0.0011039764 -395.21772 0 965000 -395.21772 -395.21772 -1.2481645e-06 4.1575177e-05 2.8059378e-05 -7.3379049e-05 -395.21772 0 965086 -395.21772 -395.21772 2.1437731e-06 1.1814759e-06 1.8603764e-06 3.3894672e-06 -395.21772 0 Loop time of 1.50118 on 1 procs for 794 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.217631663 -395.217720509 -395.217720509 Force two-norm initial, final = 0.282005 4.85828e-09 Force max component initial, final = 0.248575 4.06665e-09 Final line search alpha, max atom move = 1 4.06665e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3426 | 1.3426 | 1.3426 | 0.0 | 89.44 Neigh | 0.0070639 | 0.0070639 | 0.0070639 | 0.0 | 0.47 Comm | 0.020558 | 0.020558 | 0.020558 | 0.0 | 1.37 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00081491 | 0.00081491 | 0.00081491 | 0.0 | 0.05 Other | | 0.13 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 965086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965086 -395.19206 -395.19206 158.60502 349.1685 -65.080511 191.72707 -395.19206 0 965100 -395.19266 -395.19266 -4.4130958 -8.6337 -6.6360839 2.0304965 -395.19266 0 965200 -395.19279 -395.19279 6.7306843 3.7052107 8.2222683 8.2645738 -395.19279 0 965300 -395.19279 -395.19279 0.042904539 -0.0041410265 0.082384704 0.050469941 -395.19279 0 965400 -395.19279 -395.19279 0.042061317 0.10143539 -0.0016507021 0.026399265 -395.19279 0 965500 -395.19279 -395.19279 -0.0036092661 0.0014870141 0.041171679 -0.053486491 -395.19279 0 965600 -395.19279 -395.19279 -6.4458177e-05 0.0010564666 0.00027302301 -0.0015228642 -395.19279 0 965700 -395.19279 -395.19279 0.00016207039 0.00012394661 0.00014652382 0.00021574073 -395.19279 0 965800 -395.19279 -395.19279 1.214499e-06 1.3468815e-05 -1.3962481e-05 4.1371627e-06 -395.19279 0 965900 -395.19279 -395.19279 3.1574113e-09 -6.6761604e-09 -1.5557707e-09 1.7704165e-08 -395.19279 0 966000 -395.19279 -395.19279 5.7683526e-09 2.0416108e-09 6.9989315e-09 8.2645155e-09 -395.19279 0 966065 -395.19279 -395.19279 7.4763669e-10 5.359433e-10 3.8744265e-10 1.3195241e-09 -395.19279 0 Loop time of 1.79537 on 1 procs for 979 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192056489 -395.192790764 -395.192790764 Force two-norm initial, final = 0.489408 4.08432e-12 Force max component initial, final = 0.418916 1.58328e-12 Final line search alpha, max atom move = 1 1.58328e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5245 | 1.5245 | 1.5245 | 0.0 | 84.91 Neigh | 0.060468 | 0.060468 | 0.060468 | 0.0 | 3.37 Comm | 0.028074 | 0.028074 | 0.028074 | 0.0 | 1.56 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.06 Other | | 0.181 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 49 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 : 966065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966065 -395.15242 -395.15242 249.5957 390.7177 -6.8531676 364.92256 -395.15242 0 966100 -395.15467 -395.15467 7.4612549 5.1811823 7.8024945 9.4000879 -395.15467 0 966200 -395.15483 -395.15483 -8.6991315 -11.315641 -15.740095 0.95834162 -395.15483 0 966300 -395.15483 -395.15483 1.2875536 1.2191763 1.323705 1.3197794 -395.15483 0 966400 -395.15483 -395.15483 0.30974825 0.16028124 0.057171668 0.71179185 -395.15483 0 966500 -395.15483 -395.15483 0.78243557 0.68900143 0.57208417 1.0862211 -395.15483 0 966535 -395.15483 -395.15483 -0.048046924 -0.03559387 -0.036580045 -0.071966858 -395.15483 0 Loop time of 0.70519 on 1 procs for 470 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.152421195 -395.154834804 -395.154834804 Force two-norm initial, final = 0.655384 0.000119471 Force max component initial, final = 0.468877 8.63735e-05 Final line search alpha, max atom move = 1 8.63735e-05 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5879 | 0.5879 | 0.5879 | 0.0 | 83.37 Neigh | 0.035835 | 0.035835 | 0.035835 | 0.0 | 5.08 Comm | 0.032394 | 0.032394 | 0.032394 | 0.0 | 4.59 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.03 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.08 Other | | 0.04835 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 966535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966535 -395.10564 -395.10564 271.85325 343.8383 37.091331 434.63012 -395.10564 0 966600 -395.10891 -395.10891 -2.3031542 7.6109883 -10.344445 -4.1760056 -395.10891 0 966700 -395.10901 -395.10901 -0.26132628 -0.55019841 -0.71496106 0.48118064 -395.10901 0 966800 -395.10901 -395.10901 0.23923507 0.60164012 0.82107276 -0.70500767 -395.10901 0 966900 -395.10901 -395.10901 0.092509827 0.16819979 0.20999031 -0.10066062 -395.10901 0 967000 -395.10901 -395.10901 0.0021244143 0.033935289 0.055442674 -0.083004721 -395.10901 0 967100 -395.10901 -395.10901 -0.10178892 -0.07124277 -0.049358152 -0.18476583 -395.10901 0 967169 -395.10901 -395.10901 -0.043765785 -0.0044996673 0.022687314 -0.149485 -395.10901 0 Loop time of 1.02903 on 1 procs for 634 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105635585 -395.109010383 -395.109010383 Force two-norm initial, final = 0.686449 0.000190719 Force max component initial, final = 0.521791 0.000179477 Final line search alpha, max atom move = 1 0.000179477 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86534 | 0.86534 | 0.86534 | 0.0 | 84.09 Neigh | 0.034852 | 0.034852 | 0.034852 | 0.0 | 3.39 Comm | 0.021331 | 0.021331 | 0.021331 | 0.0 | 2.07 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.07 Other | | 0.1066 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 967169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967169 -395.05386 -395.05386 191.42615 160.88962 40.752206 372.63662 -395.05386 0 967200 -395.05637 -395.05637 -67.007732 -79.535998 -88.520751 -32.966446 -395.05637 0 967300 -395.05652 -395.05652 -0.59636306 -6.6879165 -5.461335 10.360162 -395.05652 0 967400 -395.05653 -395.05653 0.98066505 1.7799332 0.65642016 0.50564178 -395.05653 0 967500 -395.05653 -395.05653 0.0089937738 -0.16626028 -0.17881755 0.37205915 -395.05653 0 967600 -395.05653 -395.05653 -0.0064145363 -0.00017295616 0.012294572 -0.031365224 -395.05653 0 967700 -395.05653 -395.05653 -0.056320203 -0.054704759 -0.045159785 -0.069096065 -395.05653 0 967800 -395.05653 -395.05653 0.0001767729 -0.00022629549 -7.4503184e-05 0.00083111739 -395.05653 0 967900 -395.05653 -395.05653 -5.0098968e-07 -8.6109367e-06 3.4163766e-05 -2.7055798e-05 -395.05653 0 968000 -395.05653 -395.05653 -1.6823721e-07 -2.0538268e-07 -1.7616149e-07 -1.2316746e-07 -395.05653 0 968033 -395.05653 -395.05653 -9.8370265e-09 -1.4020148e-08 -6.3389864e-09 -9.151945e-09 -395.05653 0 Loop time of 1.91849 on 1 procs for 864 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.05386308 -395.056534425 -395.056534425 Force two-norm initial, final = 0.512147 2.2456e-11 Force max component initial, final = 0.447568 1.68447e-11 Final line search alpha, max atom move = 1 1.68447e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.576 | 1.576 | 1.576 | 0.0 | 82.15 Neigh | 0.05959 | 0.05959 | 0.05959 | 0.0 | 3.11 Comm | 0.044594 | 0.044594 | 0.044594 | 0.0 | 2.32 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.05 Other | | 0.2372 | | | 12.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 968033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968033 -394.99588 -394.99588 99.740925 -76.068755 50.002098 325.28943 -394.99588 0 968100 -394.9983 -394.9983 15.656528 28.996603 8.374468 9.5985134 -394.9983 0 968200 -394.99837 -394.99837 -0.82847368 0.064317976 0.039021177 -2.5887602 -394.99837 0 968300 -394.99837 -394.99837 0.60517592 0.61634801 0.53022493 0.66895483 -394.99837 0 968400 -394.99837 -394.99837 0.044144613 0.094683709 -0.0079850312 0.04573516 -394.99837 0 968500 -394.99837 -394.99837 0.036024423 -0.05365029 0.10787434 0.053849216 -394.99837 0 968600 -394.99837 -394.99837 -0.0059333783 -0.0046810739 -0.0047198672 -0.0083991938 -394.99837 0 968700 -394.99837 -394.99837 0.00090106147 -0.0016918002 0.00095043035 0.0034445542 -394.99837 0 968800 -394.99837 -394.99837 -0.00018677163 -0.00016391625 -0.00032282528 -7.3573369e-05 -394.99837 0 968900 -394.99837 -394.99837 -5.7743063e-05 -5.0546136e-05 -7.4204138e-05 -4.8478914e-05 -394.99837 0 969000 -394.99837 -394.99837 -4.5885787e-06 1.4621602e-06 2.5053124e-06 -1.7733209e-05 -394.99837 0 969100 -394.99837 -394.99837 -1.2729634e-07 -1.2775084e-07 -7.93119e-08 -1.7482627e-07 -394.99837 0 969200 -394.99837 -394.99837 -1.5296373e-08 -2.1004257e-08 -1.8130252e-08 -6.7546113e-09 -394.99837 0 969300 -394.99837 -394.99837 5.2553098e-10 -1.7898288e-09 6.4866065e-10 2.717761e-09 -394.99837 0 969400 -394.99837 -394.99837 1.5705074e-09 2.4654701e-09 -8.3053327e-10 3.0765854e-09 -394.99837 0 969500 -394.99837 -394.99837 9.6600921e-10 8.3024386e-10 1.830782e-09 2.370018e-10 -394.99837 0 969516 -394.99837 -394.99837 3.6155981e-09 3.6843776e-09 3.6171099e-09 3.5453068e-09 -394.99837 0 Loop time of 1.59922 on 1 procs for 1483 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.995884002 -394.998371105 -394.998371105 Force two-norm initial, final = 0.429988 7.57036e-12 Force max component initial, final = 0.390833 4.42897e-12 Final line search alpha, max atom move = 1 4.42897e-12 Iterations, force evaluations = 1483 2966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3024 | 1.3024 | 1.3024 | 0.0 | 81.44 Neigh | 0.059633 | 0.059633 | 0.059633 | 0.0 | 3.73 Comm | 0.066777 | 0.066777 | 0.066777 | 0.0 | 4.18 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.09 Other | | 0.1687 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 969516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969516 -394.93531 -394.93531 61.740195 -222.82745 69.057455 338.99058 -394.93531 0 969600 -394.93844 -394.93844 7.2957115 15.947329 -0.038168643 5.9779737 -394.93844 0 969700 -394.93847 -394.93847 -1.3881922 -2.0854414 0.021037074 -2.1001724 -394.93847 0 969800 -394.93847 -394.93847 -1.9078849 -4.4254459 -0.26390601 -1.0343028 -394.93847 0 969900 -394.93847 -394.93847 -0.020426917 -0.060915262 -0.012163828 0.011798339 -394.93847 0 970000 -394.93847 -394.93847 0.0016903607 -0.001703912 0.0029408137 0.0038341803 -394.93847 0 970100 -394.93847 -394.93847 -3.4574867e-05 -2.7929915e-05 -9.2981857e-05 1.7187171e-05 -394.93847 0 970200 -394.93847 -394.93847 -5.8607457e-08 -5.5750099e-07 1.0534615e-06 -6.7178288e-07 -394.93847 0 970300 -394.93847 -394.93847 1.0177518e-08 8.1011327e-09 -6.0090469e-09 2.8440469e-08 -394.93847 0 970312 -394.93847 -394.93847 1.1043241e-08 1.3040086e-08 1.2692118e-08 7.3975188e-09 -394.93847 0 Loop time of 1.22767 on 1 procs for 796 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.935310599 -394.938468809 -394.938468809 Force two-norm initial, final = 0.518248 3.22537e-11 Force max component initial, final = 0.407393 1.56822e-11 Final line search alpha, max atom move = 1 1.56822e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0497 | 1.0497 | 1.0497 | 0.0 | 85.50 Neigh | 0.031091 | 0.031091 | 0.031091 | 0.0 | 2.53 Comm | 0.039314 | 0.039314 | 0.039314 | 0.0 | 3.20 Output | 0.016328 | 0.016328 | 0.016328 | 0.0 | 1.33 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.07 Other | | 0.09037 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 67 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 : 970312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970312 -394.8782 -394.8782 69.473977 -183.88656 67.109068 325.19942 -394.8782 0 970400 -394.88114 -394.88114 -19.524523 -9.4623079 -19.44788 -29.66338 -394.88114 0 970500 -394.88116 -394.88116 0.42917772 0.30954222 0.51071678 0.46727416 -394.88116 0 970600 -394.88116 -394.88116 0.37455842 0.66827646 0.58951221 -0.13411342 -394.88116 0 970700 -394.88116 -394.88116 -0.60930952 -0.62244478 -1.0313395 -0.1741443 -394.88116 0 970800 -394.88116 -394.88116 -0.2132705 -0.010298659 -0.35995583 -0.26955702 -394.88116 0 970900 -394.88116 -394.88116 -0.18547713 -0.21456076 -0.068214775 -0.27365585 -394.88116 0 971000 -394.88116 -394.88116 -0.18850369 -0.058636474 -0.27965162 -0.22722297 -394.88116 0 971100 -394.88116 -394.88116 -0.066049963 -0.32648438 0.11681581 0.011518677 -394.88116 0 971200 -394.88116 -394.88116 -0.0013277812 0.0014177757 -0.0026635137 -0.0027376054 -394.88116 0 971300 -394.88116 -394.88116 -0.00029967742 0.00017406805 -0.00075428536 -0.00031881494 -394.88116 0 971400 -394.88116 -394.88116 1.5197529e-09 2.1625277e-07 7.4512781e-07 -9.5682132e-07 -394.88116 0 971500 -394.88116 -394.88116 2.4032783e-08 2.1285206e-08 9.0121137e-09 4.1801028e-08 -394.88116 0 971600 -394.88116 -394.88116 -2.0998932e-09 -5.1351675e-10 -4.6867036e-09 -1.0994593e-09 -394.88116 0 971618 -394.88116 -394.88116 -2.3912889e-09 -2.9585543e-09 -2.6629034e-09 -1.552409e-09 -394.88116 0 Loop time of 2.29919 on 1 procs for 1306 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.878197316 -394.881164371 -394.881164371 Force two-norm initial, final = 0.481879 6.37512e-12 Force max component initial, final = 0.390907 3.55843e-12 Final line search alpha, max atom move = 1 3.55843e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.009 | 2.009 | 2.009 | 0.0 | 87.38 Neigh | 0.025516 | 0.025516 | 0.025516 | 0.0 | 1.11 Comm | 0.080044 | 0.080044 | 0.080044 | 0.0 | 3.48 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0012915 | 0.0012915 | 0.0012915 | 0.0 | 0.06 Other | | 0.183 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 971618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971618 -394.87127 -394.87127 41.097453 28.398829 -27.264076 122.15761 -394.87127 0 971700 -394.87144 -394.87144 -0.20366394 -0.75039907 0.030055317 0.10935194 -394.87144 0 971800 -394.87145 -394.87145 0.029764931 -0.010525462 0.051918866 0.047901387 -394.87145 0 971900 -394.87145 -394.87145 -0.011745056 0.040762816 -0.12366659 0.047668612 -394.87145 0 972000 -394.87145 -394.87145 0.081113065 -0.024065259 0.24201687 0.025387583 -394.87145 0 972100 -394.87145 -394.87145 -3.1672279e-05 0.0024881241 -0.0038946944 0.0013115536 -394.87145 0 972179 -394.87145 -394.87145 0.0052039175 0.008160243 0.0034709326 0.0039805768 -394.87145 0 Loop time of 0.839077 on 1 procs for 561 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.87127301 -394.871445448 -394.871445448 Force two-norm initial, final = 0.15719 1.1755e-05 Force max component initial, final = 0.146874 9.81212e-06 Final line search alpha, max atom move = 1 9.81212e-06 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72706 | 0.72706 | 0.72706 | 0.0 | 86.65 Neigh | 0.035109 | 0.035109 | 0.035109 | 0.0 | 4.18 Comm | 0.01542 | 0.01542 | 0.01542 | 0.0 | 1.84 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.06 Other | | 0.06085 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 972179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972179 -394.81539 -394.81539 96.320126 -95.208332 66.583692 317.58502 -394.81539 0 972200 -394.81788 -394.81788 -1.8364252 9.8290338 -7.8251797 -7.5131298 -394.81788 0 972300 -394.81816 -394.81816 -8.7290749 -13.647899 -3.7835369 -8.7557886 -394.81816 0 972400 -394.81816 -394.81816 -0.19852354 0.48489392 -0.46341899 -0.61704555 -394.81816 0 972500 -394.81816 -394.81816 0.088803657 0.1151489 0.14136525 0.0098968253 -394.81816 0 972600 -394.81816 -394.81816 -0.00016557647 -0.00019953278 -0.0017263272 0.0014291306 -394.81816 0 972700 -394.81816 -394.81816 4.768115e-05 -0.00014207346 0.00012817318 0.00015694374 -394.81816 0 972800 -394.81816 -394.81816 -8.1706008e-06 5.5176942e-06 8.6783654e-06 -3.8707862e-05 -394.81816 0 972900 -394.81816 -394.81816 1.5158125e-08 1.5646718e-06 3.4964676e-07 -1.8688441e-06 -394.81816 0 973000 -394.81816 -394.81816 -1.3300521e-08 -4.8603526e-09 -5.3957112e-08 1.8915901e-08 -394.81816 0 973017 -394.81816 -394.81816 4.7793598e-10 2.4704158e-09 9.0601739e-10 -1.9426252e-09 -394.81816 0 Loop time of 1.13052 on 1 procs for 838 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.815386838 -394.818164404 -394.818164404 Force two-norm initial, final = 0.434227 6.99877e-12 Force max component initial, final = 0.381875 2.97193e-12 Final line search alpha, max atom move = 1 2.97193e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95186 | 0.95186 | 0.95186 | 0.0 | 84.20 Neigh | 0.029043 | 0.029043 | 0.029043 | 0.0 | 2.57 Comm | 0.037806 | 0.037806 | 0.037806 | 0.0 | 3.34 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.02 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.07 Other | | 0.1109 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 973017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973017 -394.77013 -394.77013 123.6829 -27.310581 57.406246 340.95302 -394.77013 0 973100 -394.77295 -394.77295 -12.545234 20.381342 -54.485771 -3.5312735 -394.77295 0 973200 -394.77297 -394.77297 0.40602273 -0.52272863 0.99361559 0.74718124 -394.77297 0 973300 -394.77297 -394.77297 0.034980882 0.059340664 0.038505745 0.0070962381 -394.77297 0 973400 -394.77297 -394.77297 -0.003627087 -0.02327135 -0.053560077 0.065950167 -394.77297 0 973500 -394.77297 -394.77297 0.10450913 0.041984334 0.20411646 0.067426584 -394.77297 0 973600 -394.77297 -394.77297 0.057771557 0.078407027 0.075245893 0.019661751 -394.77297 0 973700 -394.77297 -394.77297 0.0054849943 0.0032399261 0.0028429873 0.010372069 -394.77297 0 973800 -394.77297 -394.77297 -0.0044346838 -0.0016825349 -0.017631859 0.0060103426 -394.77297 0 973900 -394.77297 -394.77297 -0.0015144579 -0.0012273464 -0.0029761813 -0.00033984597 -394.77297 0 973931 -394.77297 -394.77297 5.8125153e-05 0.00025069024 0.00028438245 -0.00036069723 -394.77297 0 Loop time of 1.50831 on 1 procs for 914 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.77013424 -394.772972832 -394.772972832 Force two-norm initial, final = 0.443879 8.33308e-07 Force max component initial, final = 0.410078 4.33806e-07 Final line search alpha, max atom move = 1 4.33806e-07 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2754 | 1.2754 | 1.2754 | 0.0 | 84.56 Neigh | 0.051325 | 0.051325 | 0.051325 | 0.0 | 3.40 Comm | 0.05493 | 0.05493 | 0.05493 | 0.0 | 3.64 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.06 Other | | 0.1256 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 69 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 : 973931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973931 -394.73435 -394.73435 140.98394 16.450544 43.817957 362.68332 -394.73435 0 974000 -394.73701 -394.73701 3.0444053 -2.9347805 9.8054356 2.2625607 -394.73701 0 974100 -394.73706 -394.73706 0.87579007 0.92107521 1.1952061 0.51108891 -394.73706 0 974200 -394.73706 -394.73706 0.20838153 0.37026493 0.24258981 0.012289838 -394.73706 0 974300 -394.73706 -394.73706 -0.0024633374 0.017398181 -0.018078183 -0.0067100097 -394.73706 0 974400 -394.73706 -394.73706 -0.026003544 -0.040491149 -0.014824389 -0.022695094 -394.73706 0 974500 -394.73706 -394.73706 -0.010267144 -0.0056819702 -0.0036342974 -0.021485165 -394.73706 0 974600 -394.73706 -394.73706 -0.001439807 -0.00080384044 -0.00059472228 -0.0029208583 -394.73706 0 974700 -394.73706 -394.73706 -0.003443159 -0.0033864857 -0.0033908318 -0.0035521594 -394.73706 0 974800 -394.73706 -394.73706 -2.5751982e-07 2.2786613e-06 3.4252704e-06 -6.4764912e-06 -394.73706 0 974900 -394.73706 -394.73706 -7.3407858e-08 -7.3448449e-08 -6.6689638e-08 -8.0085487e-08 -394.73706 0 975000 -394.73706 -394.73706 3.9302092e-09 -1.695999e-09 9.1970471e-09 4.2895793e-09 -394.73706 0 975021 -394.73706 -394.73706 -2.0404588e-09 2.162935e-09 -2.4224834e-09 -5.861828e-09 -394.73706 0 Loop time of 1.60924 on 1 procs for 1090 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.734349307 -394.737063389 -394.737063389 Force two-norm initial, final = 0.463007 1.21413e-11 Force max component initial, final = 0.436341 7.05207e-12 Final line search alpha, max atom move = 1 7.05207e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3899 | 1.3899 | 1.3899 | 0.0 | 86.37 Neigh | 0.025372 | 0.025372 | 0.025372 | 0.0 | 1.58 Comm | 0.070566 | 0.070566 | 0.070566 | 0.0 | 4.39 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.06 Other | | 0.1222 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 975021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975021 -394.7083 -394.7083 144.83823 42.271546 24.556694 367.68645 -394.7083 0 975100 -394.71055 -394.71055 -0.28249336 -2.2229658 2.110984 -0.73549821 -394.71055 0 975200 -394.71061 -394.71061 -0.42934831 -0.62901851 -0.36981761 -0.28920881 -394.71061 0 975300 -394.71061 -394.71061 1.0567285 -0.75793589 3.935259 -0.0071375436 -394.71061 0 975400 -394.71061 -394.71061 -0.003614205 0.002743255 -0.005302086 -0.008283784 -394.71061 0 975500 -394.71061 -394.71061 0.031079375 0.030688486 0.031636904 0.030912735 -394.71061 0 975600 -394.71061 -394.71061 -0.0020256379 -0.0018854996 -0.0017559786 -0.0024354355 -394.71061 0 975700 -394.71061 -394.71061 9.2576891e-05 -0.0011294609 -0.00036691526 0.0017741068 -394.71061 0 975744 -394.71061 -394.71061 -9.3256135e-05 -0.00054513968 0.00044493464 -0.00017956337 -394.71061 0 Loop time of 1.32007 on 1 procs for 723 steps with 116 atoms 56.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708303746 -394.710608886 -394.710608886 Force two-norm initial, final = 0.464371 9.06327e-07 Force max component initial, final = 0.442498 6.56278e-07 Final line search alpha, max atom move = 1 6.56278e-07 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1019 | 1.1019 | 1.1019 | 0.0 | 83.47 Neigh | 0.11016 | 0.11016 | 0.11016 | 0.0 | 8.35 Comm | 0.021964 | 0.021964 | 0.021964 | 0.0 | 1.66 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.06 Other | | 0.08517 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 124 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 : 975744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975744 -394.69118 -394.69118 128.72939 48.121962 1.5273456 336.53886 -394.69118 0 975800 -394.69273 -394.69273 9.7366626 13.956187 6.3461916 8.9076089 -394.69273 0 975900 -394.69281 -394.69281 -0.17874909 0.26516866 -0.54447775 -0.25693818 -394.69281 0 976000 -394.69281 -394.69281 -0.56414605 -1.0720542 -0.39964845 -0.22073551 -394.69281 0 976100 -394.69281 -394.69281 -0.22819515 -0.54129749 -0.053120711 -0.090167254 -394.69281 0 976200 -394.69281 -394.69281 0.074353934 0.046001634 0.044496075 0.13256409 -394.69281 0 976300 -394.69281 -394.69281 0.026091874 0.043178255 0.018404988 0.016692379 -394.69281 0 976400 -394.69281 -394.69281 0.00084393699 -0.00087705236 0.013459533 -0.01005067 -394.69281 0 976500 -394.69281 -394.69281 0.001103419 0.0004816364 0.001245939 0.0015826816 -394.69281 0 976600 -394.69281 -394.69281 4.7768707e-05 0.00023171974 0.00011664842 -0.00020506204 -394.69281 0 976700 -394.69281 -394.69281 -8.9305898e-06 1.4890413e-05 -8.4038641e-06 -3.3278318e-05 -394.69281 0 976800 -394.69281 -394.69281 -1.0694009e-07 -1.6948934e-07 -6.4591943e-08 -8.6738997e-08 -394.69281 0 976900 -394.69281 -394.69281 -4.4501545e-08 -8.4941638e-08 -2.6537955e-08 -2.2025043e-08 -394.69281 0 977000 -394.69281 -394.69281 -2.5147662e-09 3.3060539e-10 1.1615148e-09 -9.0364189e-09 -394.69281 0 977063 -394.69281 -394.69281 3.6194223e-09 2.9701599e-09 3.2387506e-09 4.6493563e-09 -394.69281 0 Loop time of 1.52403 on 1 procs for 1319 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.691184646 -394.692809044 -394.692809044 Force two-norm initial, final = 0.422115 8.32596e-12 Force max component initial, final = 0.405137 5.59666e-12 Final line search alpha, max atom move = 1 5.59666e-12 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.305 | 1.305 | 1.305 | 0.0 | 85.63 Neigh | 0.03392 | 0.03392 | 0.03392 | 0.0 | 2.23 Comm | 0.038418 | 0.038418 | 0.038418 | 0.0 | 2.52 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.02 Modify | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.09 Other | | 0.145 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 977063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977063 -394.68112 -394.68112 95.083959 41.036172 -18.386406 262.60211 -394.68112 0 977100 -394.68192 -394.68192 6.2849968 6.8584677 5.9447955 6.0517271 -394.68192 0 977200 -394.682 -394.682 1.5171734 1.5377016 -0.47222093 3.4860395 -394.682 0 977300 -394.682 -394.682 -0.35817023 -0.80109201 0.097694111 -0.3711128 -394.682 0 977400 -394.682 -394.682 -0.15731107 -0.18725253 -0.086203167 -0.19847753 -394.682 0 977500 -394.682 -394.682 0.1855616 0.1901534 0.039283666 0.32724773 -394.682 0 977600 -394.682 -394.682 0.074069455 0.027475838 0.12483039 0.069902141 -394.682 0 977700 -394.682 -394.682 0.078855253 0.076376818 0.12715583 0.03303311 -394.682 0 977800 -394.682 -394.682 0.0039547902 -0.0043829449 -0.010495784 0.0267431 -394.682 0 977900 -394.682 -394.682 0.031054251 0.020064737 0.0079200911 0.065177924 -394.682 0 978000 -394.682 -394.682 0.009574927 -0.0018517384 0.0067632525 0.023813267 -394.682 0 978100 -394.682 -394.682 0.0060576304 -0.0027851819 0.005623847 0.015334226 -394.682 0 978200 -394.682 -394.682 3.9844989e-05 4.8720965e-05 1.9400196e-05 5.1413806e-05 -394.682 0 978300 -394.682 -394.682 7.0094101e-07 -4.6104354e-08 7.0932015e-06 -4.9442742e-06 -394.682 0 978400 -394.682 -394.682 3.982667e-07 7.4880617e-07 -3.0175586e-06 3.4635525e-06 -394.682 0 978500 -394.682 -394.682 2.0487252e-07 7.0696778e-08 2.5326687e-07 2.9065392e-07 -394.682 0 978535 -394.682 -394.682 -4.9671451e-09 -5.7186292e-09 -4.6011867e-09 -4.5816195e-09 -394.682 0 Loop time of 1.60367 on 1 procs for 1472 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 = -394.681121673 -394.681998057 -394.681998057 Force two-norm initial, final = 0.329198 1.18214e-11 Force max component initial, final = 0.316211 6.88727e-12 Final line search alpha, max atom move = 1 6.88727e-12 Iterations, force evaluations = 1472 2944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3953 | 1.3953 | 1.3953 | 0.0 | 87.01 Neigh | 0.035525 | 0.035525 | 0.035525 | 0.0 | 2.22 Comm | 0.041573 | 0.041573 | 0.041573 | 0.0 | 2.59 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.02 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.10 Other | | 0.1293 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 978535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978535 -394.6759 -394.6759 55.962224 33.807638 -29.231871 163.3109 -394.6759 0 978600 -394.67621 -394.67621 -2.43048 -1.5942322 -1.3989101 -4.2982978 -394.67621 0 978700 -394.67622 -394.67622 2.1115049 2.3225028 2.0931296 1.9188823 -394.67622 0 978800 -394.67622 -394.67622 -1.3526036 -1.3780997 -1.4210207 -1.2586904 -394.67622 0 978900 -394.67622 -394.67622 -0.062065457 -0.63044175 0.29342612 0.15081926 -394.67622 0 979000 -394.67622 -394.67622 0.091417812 0.00526847 0.044318139 0.22466683 -394.67622 0 979100 -394.67622 -394.67622 0.01326329 0.013875887 -0.01334907 0.039263054 -394.67622 0 979149 -394.67622 -394.67622 -0.0049309484 -0.013479362 0.00025035926 -0.0015638422 -394.67622 0 Loop time of 0.757054 on 1 procs for 614 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675902004 -394.676223047 -394.676223047 Force two-norm initial, final = 0.208531 1.84174e-05 Force max component initial, final = 0.196686 1.62355e-05 Final line search alpha, max atom move = 1 1.62355e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64808 | 0.64808 | 0.64808 | 0.0 | 85.61 Neigh | 0.020772 | 0.020772 | 0.020772 | 0.0 | 2.74 Comm | 0.018653 | 0.018653 | 0.018653 | 0.0 | 2.46 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.08 Other | | 0.06879 | | | 9.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 44 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 : 979149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979149 -394.67418 -394.67418 19.357778 31.326869 -31.668455 58.414921 -394.67418 0 979200 -394.67423 -394.67423 -0.24789937 -2.5169238 1.1885961 0.58462959 -394.67423 0 979300 -394.67423 -394.67423 0.14618897 0.63901874 -0.35387364 0.15342182 -394.67423 0 979400 -394.67423 -394.67423 0.30822662 -0.055277422 0.33427762 0.64567966 -394.67423 0 979500 -394.67423 -394.67423 0.11932872 0.13273596 0.1126996 0.11255061 -394.67423 0 979600 -394.67423 -394.67423 -0.16729067 -0.1682731 -0.13501957 -0.19857934 -394.67423 0 979700 -394.67423 -394.67423 -0.073883793 -0.08526474 -0.059947282 -0.076439356 -394.67423 0 979800 -394.67423 -394.67423 -0.079360282 -0.063344207 -0.083031158 -0.09170548 -394.67423 0 979900 -394.67423 -394.67423 0.028462656 0.011204311 0.054343691 0.019839966 -394.67423 0 980000 -394.67423 -394.67423 -0.00093212828 0.0022512669 0.0078728839 -0.012920536 -394.67423 0 980100 -394.67423 -394.67423 -0.0012010877 -0.045222271 0.0073921731 0.034226835 -394.67423 0 980136 -394.67423 -394.67423 0.01433016 0.026565872 0.013287767 0.0031368412 -394.67423 0 Loop time of 1.08272 on 1 procs for 987 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674183984 -394.674232292 -394.674232292 Force two-norm initial, final = 0.0899034 3.75277e-05 Force max component initial, final = 0.0703604 3.19983e-05 Final line search alpha, max atom move = 1 3.19983e-05 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94117 | 0.94117 | 0.94117 | 0.0 | 86.93 Neigh | 0.013361 | 0.013361 | 0.013361 | 0.0 | 1.23 Comm | 0.037606 | 0.037606 | 0.037606 | 0.0 | 3.47 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.09 Other | | 0.08941 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 980136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980136 -394.67577 -394.67577 -13.077966 35.143455 -28.891317 -45.486036 -394.67577 0 980200 -394.67581 -394.67581 4.1518156 7.1134225 0.23548071 5.1065435 -394.67581 0 980300 -394.67581 -394.67581 -1.3752373 -3.5059517 0.86994221 -1.4897023 -394.67581 0 980400 -394.67581 -394.67581 -0.078957341 -0.091708077 -0.025358499 -0.11980545 -394.67581 0 980500 -394.67581 -394.67581 0.033290472 0.084769361 -0.00075049645 0.015852551 -394.67581 0 980600 -394.67581 -394.67581 0.024990326 0.00051505679 0.074262249 0.00019367094 -394.67581 0 980700 -394.67581 -394.67581 0.013367469 0.019858173 -0.0027109734 0.022955207 -394.67581 0 980800 -394.67581 -394.67581 0.0070631757 0.0053289656 0.011262178 0.0045983836 -394.67581 0 980900 -394.67581 -394.67581 0.01167529 0.015632455 0.0069704485 0.012422967 -394.67581 0 981000 -394.67581 -394.67581 0.00019805274 0.00022012196 0.00015670037 0.00021733589 -394.67581 0 981100 -394.67581 -394.67581 0.00010705929 1.805063e-05 0.00015789733 0.00014522991 -394.67581 0 981200 -394.67581 -394.67581 -4.2990453e-06 -4.2479532e-06 -4.4139978e-06 -4.235185e-06 -394.67581 0 981300 -394.67581 -394.67581 -1.7358796e-08 -1.5533416e-08 -1.8272098e-08 -1.8270874e-08 -394.67581 0 981365 -394.67581 -394.67581 -4.6074606e-10 4.9021131e-10 2.2425474e-09 -4.1149969e-09 -394.67581 0 Loop time of 1.60758 on 1 procs for 1229 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675769198 -394.675814404 -394.675814404 Force two-norm initial, final = 0.0791326 7.30295e-12 Force max component initial, final = 0.0547896 4.95677e-12 Final line search alpha, max atom move = 1 4.95677e-12 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3798 | 1.3798 | 1.3798 | 0.0 | 85.83 Neigh | 0.0066018 | 0.0066018 | 0.0066018 | 0.0 | 0.41 Comm | 0.050391 | 0.050391 | 0.050391 | 0.0 | 3.13 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.08 Other | | 0.1692 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 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 : 981365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981365 -394.68135 -394.68135 -51.3283 29.224516 -29.704629 -153.50479 -394.68135 0 981400 -394.68164 -394.68164 4.1757304 14.729462 1.6587562 -3.8610269 -394.68164 0 981500 -394.68167 -394.68167 2.0122583 -0.85591454 4.6648071 2.2278824 -394.68167 0 981600 -394.68167 -394.68167 0.86962169 0.64466832 1.0784566 0.88574011 -394.68167 0 981700 -394.68167 -394.68167 -0.059625932 0.046047793 -0.095275471 -0.12965012 -394.68167 0 981800 -394.68167 -394.68167 0.00067238523 0.0014722572 -0.011935765 0.012480663 -394.68167 0 981900 -394.68167 -394.68167 0.0035477158 0.0056949156 0.0018421521 0.0031060797 -394.68167 0 982000 -394.68167 -394.68167 5.8722857e-06 -0.0001633108 0.00014070059 4.0227058e-05 -394.68167 0 982100 -394.68167 -394.68167 -1.0218878e-05 -8.3435795e-06 -1.6231837e-05 -6.081219e-06 -394.68167 0 982200 -394.68167 -394.68167 -5.5835218e-08 3.0474495e-08 -2.5269275e-07 5.4712598e-08 -394.68167 0 982300 -394.68167 -394.68167 7.7362014e-10 7.1849796e-11 -5.7517358e-10 2.8241842e-09 -394.68167 0 982353 -394.68167 -394.68167 -7.7539718e-10 2.7879319e-09 -1.5143158e-09 -3.5998076e-09 -394.68167 0 Loop time of 1.68955 on 1 procs for 988 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681348544 -394.68167396 -394.68167396 Force two-norm initial, final = 0.196246 5.82969e-12 Force max component initial, final = 0.184897 4.33623e-12 Final line search alpha, max atom move = 1 4.33623e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 90.94 Neigh | 0.023044 | 0.023044 | 0.023044 | 0.0 | 1.36 Comm | 0.027225 | 0.027225 | 0.027225 | 0.0 | 1.61 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.06 Other | | 0.1016 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 982353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982353 -394.6927 -394.6927 -94.68995 13.638606 -36.223242 -261.48521 -394.6927 0 982400 -394.69359 -394.69359 2.6512166 -6.4930276 11.487892 2.958785 -394.69359 0 982500 -394.69364 -394.69364 -0.095179287 -0.20077951 -0.26282104 0.17806269 -394.69364 0 982600 -394.69364 -394.69364 0.8469063 0.40127325 1.1497918 0.98965391 -394.69364 0 982700 -394.69364 -394.69364 0.048854938 0.0019035978 0.093487586 0.051173631 -394.69364 0 982800 -394.69364 -394.69364 -0.021818999 0.0072279079 -0.040776842 -0.031908063 -394.69364 0 982900 -394.69364 -394.69364 -0.01004474 -0.026412438 0.00030107456 -0.0040228569 -394.69364 0 983000 -394.69364 -394.69364 -0.00053033638 -0.00035600097 -0.00092943288 -0.00030557528 -394.69364 0 983082 -394.69364 -394.69364 -1.2443275e-06 0.00058082446 0.001086766 -0.0016713234 -394.69364 0 Loop time of 1.25337 on 1 procs for 729 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.69270356 -394.693639739 -394.693639739 Force two-norm initial, final = 0.326113 2.50728e-06 Force max component initial, final = 0.314926 2.01307e-06 Final line search alpha, max atom move = 1 2.01307e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0995 | 1.0995 | 1.0995 | 0.0 | 87.72 Neigh | 0.023877 | 0.023877 | 0.023877 | 0.0 | 1.91 Comm | 0.021985 | 0.021985 | 0.021985 | 0.0 | 1.75 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.06 Other | | 0.1071 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 983082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983082 -394.7126 -394.7126 -142.45911 -14.08509 -50.134697 -363.15755 -394.7126 0 983100 -394.71415 -394.71415 -93.87136 -157.89783 -16.657119 -107.05913 -394.71415 0 983200 -394.71447 -394.71447 -0.36811352 -1.1755521 -7.3185921 7.3898036 -394.71447 0 983300 -394.71448 -394.71448 -1.4086167 -1.6688582 -1.05942 -1.4975719 -394.71448 0 983400 -394.71448 -394.71448 0.8685018 -0.054269515 1.6471588 1.0126161 -394.71448 0 983500 -394.71448 -394.71448 0.30880331 -0.12928238 0.76209532 0.293597 -394.71448 0 983600 -394.71448 -394.71448 -0.00075805632 -0.0013771054 0.00049671832 -0.0013937819 -394.71448 0 983700 -394.71448 -394.71448 2.5827336e-06 2.2457578e-06 3.9357038e-06 1.5667391e-06 -394.71448 0 983800 -394.71448 -394.71448 -3.5566241e-07 -3.293857e-07 -1.8700016e-07 -5.5060137e-07 -394.71448 0 983900 -394.71448 -394.71448 1.9100667e-09 1.1755488e-09 1.2043966e-09 3.3502548e-09 -394.71448 0 983968 -394.71448 -394.71448 -5.3444312e-10 -7.3519957e-10 -6.4280074e-10 -2.2532906e-10 -394.71448 0 Loop time of 1.62389 on 1 procs for 886 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.71259877 -394.714479168 -394.714479168 Force two-norm initial, final = 0.452905 1.88967e-12 Force max component initial, final = 0.437291 8.8496e-13 Final line search alpha, max atom move = 1 8.8496e-13 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3456 | 1.3456 | 1.3456 | 0.0 | 82.87 Neigh | 0.059998 | 0.059998 | 0.059998 | 0.0 | 3.69 Comm | 0.042412 | 0.042412 | 0.042412 | 0.0 | 2.61 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.06 Other | | 0.1746 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 983968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983968 -394.74426 -394.74426 -185.65711 -38.480474 -67.81653 -450.67434 -394.74426 0 984000 -394.74699 -394.74699 -46.674354 -43.711088 25.724114 -122.03609 -394.74699 0 984100 -394.74721 -394.74721 2.2648562 2.8226028 0.79901142 3.1729542 -394.74721 0 984200 -394.74725 -394.74725 -0.69524314 -0.53754067 -0.62347162 -0.92471713 -394.74725 0 984300 -394.74725 -394.74725 -0.56065546 -0.81177742 -0.77299999 -0.097188967 -394.74725 0 984400 -394.74725 -394.74725 -1.2131655 -0.35739196 -1.6623643 -1.6197403 -394.74725 0 984500 -394.74725 -394.74725 -0.135702 -0.033390295 -0.24124439 -0.13247133 -394.74725 0 984600 -394.74725 -394.74725 -0.069025599 -0.035035986 -0.10621551 -0.065825299 -394.74725 0 984700 -394.74725 -394.74725 0.096777438 0.32865393 -0.1597977 0.12147609 -394.74725 0 984800 -394.74725 -394.74725 0.02227542 0.0021737828 0.026723286 0.037929191 -394.74725 0 984855 -394.74725 -394.74725 -0.0021721999 -0.0019039747 -0.0027031542 -0.0019094706 -394.74725 0 Loop time of 1.3442 on 1 procs for 887 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.744258633 -394.747251077 -394.747251077 Force two-norm initial, final = 0.565145 8.44533e-06 Force max component initial, final = 0.542509 3.25261e-06 Final line search alpha, max atom move = 1 3.25261e-06 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0888 | 1.0888 | 1.0888 | 0.0 | 81.00 Neigh | 0.053697 | 0.053697 | 0.053697 | 0.0 | 3.99 Comm | 0.028372 | 0.028372 | 0.028372 | 0.0 | 2.11 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.07 Other | | 0.1722 | | | 12.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 108 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 : 984855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984855 -394.79052 -394.79052 -211.14881 -41.337452 -82.256504 -509.85249 -394.79052 0 984900 -394.7942 -394.7942 -14.046726 -48.121301 3.303199 2.6779245 -394.7942 0 985000 -394.79437 -394.79437 -1.7118581 4.4076374 -0.96587584 -8.5773358 -394.79437 0 985100 -394.79438 -394.79438 -0.54316724 -0.28671494 -0.71018697 -0.63259981 -394.79438 0 985200 -394.79438 -394.79438 -0.26205315 -0.027936963 -0.36771669 -0.39050579 -394.79438 0 985300 -394.79438 -394.79438 0.0053491911 0.0070898596 0.014467736 -0.0055100224 -394.79438 0 985400 -394.79438 -394.79438 -0.018045136 -0.038630904 0.023418113 -0.038922617 -394.79438 0 985500 -394.79438 -394.79438 -0.00036068864 -0.00037535285 -0.00032722805 -0.00037948503 -394.79438 0 985600 -394.79438 -394.79438 -0.00097263673 -0.0010544048 -0.0010013439 -0.00086216154 -394.79438 0 985700 -394.79438 -394.79438 -2.3525842e-06 -1.2666761e-06 -4.2060879e-06 -1.5849886e-06 -394.79438 0 985800 -394.79438 -394.79438 4.0725306e-09 2.0552441e-08 -1.0244983e-08 1.9101337e-09 -394.79438 0 985886 -394.79438 -394.79438 -3.1176355e-11 7.5183969e-10 -2.723619e-09 1.8782503e-09 -394.79438 0 Loop time of 1.36743 on 1 procs for 1031 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.790515583 -394.79437636 -394.79437636 Force two-norm initial, final = 0.641125 4.52179e-12 Force max component initial, final = 0.613506 3.27585e-12 Final line search alpha, max atom move = 1 3.27585e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1204 | 1.1204 | 1.1204 | 0.0 | 81.93 Neigh | 0.089878 | 0.089878 | 0.089878 | 0.0 | 6.57 Comm | 0.054633 | 0.054633 | 0.054633 | 0.0 | 4.00 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0011005 | 0.0011005 | 0.0011005 | 0.0 | 0.08 Other | | 0.1012 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 107 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 : 985886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985886 -394.85216 -394.85216 -209.79214 -12.185064 -88.385084 -528.80628 -394.85216 0 985900 -394.85553 -394.85553 -15.177305 3.595744 -16.110484 -33.017175 -394.85553 0 986000 -394.85631 -394.85631 -0.083574057 -0.048287404 -0.50446317 0.3020284 -394.85631 0 986100 -394.85632 -394.85632 0.48989373 -0.015049788 1.025587 0.45914399 -394.85632 0 986200 -394.85632 -394.85632 1.9483557 -0.62882091 4.4224568 2.0514312 -394.85632 0 986300 -394.85632 -394.85632 -0.010285691 -0.0087524305 -0.016124402 -0.0059802397 -394.85632 0 986400 -394.85632 -394.85632 -0.10363103 -0.17377845 -0.0086958208 -0.12841883 -394.85632 0 986500 -394.85632 -394.85632 0.012591712 0.017998322 0.010415422 0.0093613911 -394.85632 0 986562 -394.85632 -394.85632 -0.015981204 -0.0031844573 -0.042087941 -0.0026712146 -394.85632 0 Loop time of 0.911199 on 1 procs for 676 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.852161489 -394.85631668 -394.85631668 Force two-norm initial, final = 0.665134 5.26656e-05 Force max component initial, final = 0.636042 5.06021e-05 Final line search alpha, max atom move = 1 5.06021e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76256 | 0.76256 | 0.76256 | 0.0 | 83.69 Neigh | 0.0399 | 0.0399 | 0.0399 | 0.0 | 4.38 Comm | 0.046071 | 0.046071 | 0.046071 | 0.0 | 5.06 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.08 Other | | 0.06179 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 986562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986562 -394.92708 -394.92708 -183.7393 55.021651 -89.547671 -516.69187 -394.92708 0 986600 -394.93085 -394.93085 -6.8761345 -40.023068 41.207033 -21.812369 -394.93085 0 986700 -394.93107 -394.93107 -4.9625255 -6.934329 -4.720765 -3.2324824 -394.93107 0 986800 -394.93107 -394.93107 -0.73481043 -1.3532128 0.013400492 -0.86461899 -394.93107 0 986900 -394.93107 -394.93107 -0.99479051 -1.6486409 -1.4840923 0.14836172 -394.93107 0 987000 -394.93107 -394.93107 -0.014532673 0.071718477 -0.030014905 -0.085301592 -394.93107 0 987100 -394.93107 -394.93107 -0.0046139135 -0.0091472669 -0.001566998 -0.0031274756 -394.93107 0 987200 -394.93107 -394.93107 0.0036657593 0.003201793 0.0035458316 0.0042496532 -394.93107 0 987300 -394.93107 -394.93107 5.251565e-05 -6.7643205e-05 0.00019123682 3.3953334e-05 -394.93107 0 987400 -394.93107 -394.93107 8.5997606e-08 1.5103912e-06 -5.0565927e-07 -7.4673913e-07 -394.93107 0 987500 -394.93107 -394.93107 -2.3157822e-08 -2.63632e-08 -1.7860417e-08 -2.524985e-08 -394.93107 0 987600 -394.93107 -394.93107 -2.335379e-09 -2.2030121e-09 -2.1792551e-09 -2.6238698e-09 -394.93107 0 987673 -394.93107 -394.93107 3.2868915e-10 1.3821953e-10 5.2710121e-10 3.2074672e-10 -394.93107 0 Loop time of 1.37333 on 1 procs for 1111 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.927077073 -394.931071976 -394.931071976 Force two-norm initial, final = 0.65519 1.11091e-12 Force max component initial, final = 0.621221 6.33541e-13 Final line search alpha, max atom move = 1 6.33541e-13 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1853 | 1.1853 | 1.1853 | 0.0 | 86.31 Neigh | 0.03871 | 0.03871 | 0.03871 | 0.0 | 2.82 Comm | 0.044081 | 0.044081 | 0.044081 | 0.0 | 3.21 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.08 Other | | 0.1039 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 987673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987673 -395.01067 -395.01067 -142.40539 163.4213 -93.925726 -496.71175 -395.01067 0 987700 -395.01418 -395.01418 2.2566046 6.0328751 -8.2679149 9.0048538 -395.01418 0 987800 -395.01449 -395.01449 -4.5667656 -5.0169513 -10.291871 1.6085252 -395.01449 0 987900 -395.01451 -395.01451 0.057771215 0.072210137 0.09761062 0.003492887 -395.01451 0 988000 -395.01451 -395.01451 -0.09488573 -0.04691677 0.0083830205 -0.24612344 -395.01451 0 988100 -395.01451 -395.01451 0.072754912 0.058348386 0.14610189 0.013814464 -395.01451 0 988200 -395.01451 -395.01451 0.013262178 0.064281902 -0.063394996 0.038899628 -395.01451 0 988300 -395.01451 -395.01451 0.0063866157 -0.0024519742 0.0082196306 0.013392191 -395.01451 0 988400 -395.01451 -395.01451 4.2371913e-05 3.954449e-05 7.0531281e-05 1.7039969e-05 -395.01451 0 988500 -395.01451 -395.01451 9.1239832e-06 1.1095179e-05 1.1817794e-05 4.4589773e-06 -395.01451 0 988540 -395.01451 -395.01451 6.1051583e-08 1.6086177e-07 -1.7239665e-07 1.9468963e-07 -395.01451 0 Loop time of 1.66127 on 1 procs for 867 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.01066779 -395.014505949 -395.014505949 Force two-norm initial, final = 0.659339 3.97034e-10 Force max component initial, final = 0.596998 2.34061e-10 Final line search alpha, max atom move = 1 2.34061e-10 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3989 | 1.3989 | 1.3989 | 0.0 | 84.21 Neigh | 0.037 | 0.037 | 0.037 | 0.0 | 2.23 Comm | 0.052241 | 0.052241 | 0.052241 | 0.0 | 3.14 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.013677 | 0.013677 | 0.013677 | 0.0 | 0.82 Other | | 0.1592 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 988540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988540 -395.09794 -395.09794 -143.99312 189.58923 -104.57525 -516.99334 -395.09794 0 988600 -395.10194 -395.10194 10.801669 24.779033 2.5925866 5.0333868 -395.10194 0 988700 -395.10212 -395.10212 -5.3199077 -7.966635 -0.95201416 -7.041074 -395.10212 0 988800 -395.10212 -395.10212 0.23944133 1.0765864 0.54968091 -0.90794336 -395.10212 0 988900 -395.10212 -395.10212 0.55375199 1.050913 0.49308987 0.11725305 -395.10212 0 989000 -395.10212 -395.10212 -0.0185456 -0.023769414 -0.077433235 0.045565849 -395.10212 0 989100 -395.10212 -395.10212 0.053843712 0.087727697 0.070894581 0.0029088592 -395.10212 0 989200 -395.10212 -395.10212 -0.027555348 -0.028408057 -0.024683629 -0.029574357 -395.10212 0 989300 -395.10212 -395.10212 0.00083404524 0.0015994486 -0.00078728718 0.0016899743 -395.10212 0 989400 -395.10212 -395.10212 4.3780519e-07 -1.6291542e-05 -7.9165022e-07 1.8396607e-05 -395.10212 0 989500 -395.10212 -395.10212 1.1564692e-06 -2.9932462e-06 7.5517406e-07 5.7074796e-06 -395.10212 0 989600 -395.10212 -395.10212 4.0750252e-09 5.4430649e-09 -1.8459274e-09 8.627938e-09 -395.10212 0 989700 -395.10212 -395.10212 -7.8539232e-10 -2.2001573e-09 -9.1836546e-11 -6.4183103e-11 -395.10212 0 989800 -395.10212 -395.10212 -3.4932092e-10 2.0722664e-09 5.5720747e-09 -8.6923038e-09 -395.10212 0 989893 -395.10212 -395.10212 3.3205364e-09 4.664002e-09 2.0730036e-09 3.2246037e-09 -395.10212 0 Loop time of 2.24609 on 1 procs for 1353 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.0979392 -395.102118688 -395.102118688 Force two-norm initial, final = 0.695644 7.29713e-12 Force max component initial, final = 0.621217 5.60048e-12 Final line search alpha, max atom move = 1 5.60048e-12 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9686 | 1.9686 | 1.9686 | 0.0 | 87.65 Neigh | 0.050524 | 0.050524 | 0.050524 | 0.0 | 2.25 Comm | 0.049893 | 0.049893 | 0.049893 | 0.0 | 2.22 Output | 0.00027847 | 0.00027847 | 0.00027847 | 0.0 | 0.01 Modify | 0.0013835 | 0.0013835 | 0.0013835 | 0.0 | 0.06 Other | | 0.1754 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 989893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989893 -395.18549 -395.18549 -189.09288 37.233924 -94.794988 -509.71758 -395.18549 0 989900 -395.18823 -395.18823 -50.747862 -59.344117 -38.650955 -54.248513 -395.18823 0 990000 -395.18917 -395.18917 0.29624855 -3.9717852 2.3021395 2.5583914 -395.18917 0 990100 -395.18919 -395.18919 -0.058104636 -0.050800738 0.083017264 -0.20653044 -395.18919 0 990200 -395.18919 -395.18919 0.60995294 0.685569 0.74070196 0.40358787 -395.18919 0 990300 -395.18919 -395.18919 0.0022496213 -0.0075268443 0.010422958 0.0038527505 -395.18919 0 990349 -395.18919 -395.18919 0.01482888 0.057774653 0.03213052 -0.045418532 -395.18919 0 Loop time of 0.671619 on 1 procs for 456 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.185485265 -395.189185979 -395.189185979 Force two-norm initial, final = 0.647744 9.70392e-05 Force max component initial, final = 0.612331 6.93707e-05 Final line search alpha, max atom move = 1 6.93707e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5395 | 0.5395 | 0.5395 | 0.0 | 80.33 Neigh | 0.059029 | 0.059029 | 0.059029 | 0.0 | 8.79 Comm | 0.015956 | 0.015956 | 0.015956 | 0.0 | 2.38 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.07 Other | | 0.05653 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 990349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990349 -395.26705 -395.26705 -271.11143 -190.01883 -93.690755 -529.62471 -395.26705 0 990400 -395.2709 -395.2709 2.0363934 5.828585 6.303 -6.0224048 -395.2709 0 990500 -395.27102 -395.27102 -1.1360451 3.2725108 1.6332245 -8.3138704 -395.27102 0 990600 -395.27102 -395.27102 0.20585497 0.19345313 0.13752669 0.2865851 -395.27102 0 990700 -395.27102 -395.27102 -0.17729527 -0.21874534 -0.22610424 -0.087036221 -395.27102 0 990800 -395.27102 -395.27102 -0.0010795771 0.01825405 -0.010288795 -0.011203987 -395.27102 0 990900 -395.27102 -395.27102 0.0045314792 -0.0020058058 -8.2529713e-05 0.015682773 -395.27102 0 991000 -395.27102 -395.27102 -0.00072586407 -0.0012423382 -0.00097941095 4.4156941e-05 -395.27102 0 991100 -395.27102 -395.27102 2.4601849e-06 -1.5634061e-05 2.7776751e-06 2.023694e-05 -395.27102 0 991101 -395.27102 -395.27102 -0.00031616125 -0.00018211494 -9.213621e-05 -0.00067423261 -395.27102 0 Loop time of 1.0147 on 1 procs for 752 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267053722 -395.271020865 -395.271020865 Force two-norm initial, final = 0.70777 8.54827e-07 Force max component initial, final = 0.636081 8.09825e-07 Final line search alpha, max atom move = 1 8.09825e-07 Iterations, force evaluations = 752 1504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85811 | 0.85811 | 0.85811 | 0.0 | 84.57 Neigh | 0.030249 | 0.030249 | 0.030249 | 0.0 | 2.98 Comm | 0.031842 | 0.031842 | 0.031842 | 0.0 | 3.14 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.08 Other | | 0.09357 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 70 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 : 991101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991101 -395.34038 -395.34038 -335.5323 -366.69828 -90.855117 -549.0435 -395.34038 0 991200 -395.34452 -395.34452 2.2949876 2.2124048 5.4610886 -0.78853054 -395.34452 0 991300 -395.34455 -395.34455 0.092991044 0.20143083 0.17429833 -0.096756033 -395.34455 0 991400 -395.34455 -395.34455 -0.35623786 -0.34838452 -0.44741933 -0.27290972 -395.34455 0 991500 -395.34455 -395.34455 -0.27934468 -0.17251413 -0.34653858 -0.31898133 -395.34455 0 991600 -395.34455 -395.34455 0.017883286 0.00061791963 0.033681043 0.019350896 -395.34455 0 991700 -395.34455 -395.34455 0.030967096 0.032360168 0.030583565 0.029957556 -395.34455 0 991707 -395.34455 -395.34455 -0.035604466 -0.050482284 -0.022291204 -0.034039909 -395.34455 0 Loop time of 1.27412 on 1 procs for 606 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.340376855 -395.344549448 -395.344549448 Force two-norm initial, final = 0.820525 8.03562e-05 Force max component initial, final = 0.659167 6.05943e-05 Final line search alpha, max atom move = 1 6.05943e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0309 | 1.0309 | 1.0309 | 0.0 | 80.91 Neigh | 0.09628 | 0.09628 | 0.09628 | 0.0 | 7.56 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 3.21 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00061059 | 0.00061059 | 0.00061059 | 0.0 | 0.05 Other | | 0.1053 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 109 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 : 991707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991707 -395.40078 -395.40078 -300.05032 -408.66124 -43.78579 -447.70393 -395.40078 0 991800 -395.4033 -395.4033 9.2283546 7.4886636 12.634372 7.5620279 -395.4033 0 991900 -395.40337 -395.40337 -0.091844775 -0.081880431 -0.080163173 -0.11349072 -395.40337 0 992000 -395.40337 -395.40337 -1.1989141 -0.49291464 -1.1652561 -1.9385715 -395.40337 0 992100 -395.40337 -395.40337 -0.018025668 0.0054505149 -0.037027465 -0.022500053 -395.40337 0 992200 -395.40337 -395.40337 -0.024780443 0.012171764 0.018519597 -0.10503269 -395.40337 0 992300 -395.40337 -395.40337 0.00057345034 0.0004885012 0.00067408727 0.00055776256 -395.40337 0 992400 -395.40337 -395.40337 -1.7753062e-06 -5.0497483e-06 -4.9040838e-06 4.6279136e-06 -395.40337 0 992500 -395.40337 -395.40337 -4.8700291e-10 -7.5189774e-10 1.6367167e-09 -2.3458277e-09 -395.40337 0 992600 -395.40337 -395.40337 -1.4785306e-10 -5.2622766e-09 8.7526926e-10 3.9434482e-09 -395.40337 0 992700 -395.40337 -395.40337 1.7636216e-10 2.4136191e-10 5.1396117e-10 -2.2623661e-10 -395.40337 0 992729 -395.40337 -395.40337 -4.8329174e-11 2.6316771e-10 -3.255831e-11 -3.7559693e-10 -395.40337 0 Loop time of 1.1793 on 1 procs for 1022 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.400780589 -395.40336934 -395.40336934 Force two-norm initial, final = 0.743281 9.03628e-13 Force max component initial, final = 0.537271 4.50718e-13 Final line search alpha, max atom move = 1 4.50718e-13 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0202 | 1.0202 | 1.0202 | 0.0 | 86.51 Neigh | 0.031488 | 0.031488 | 0.031488 | 0.0 | 2.67 Comm | 0.031019 | 0.031019 | 0.031019 | 0.0 | 2.63 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0011315 | 0.0011315 | 0.0011315 | 0.0 | 0.10 Other | | 0.09527 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 992729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992729 -395.44032 -395.44032 -204.9585 -349.81751 12.275802 -277.33379 -395.44032 0 992800 -395.44125 -395.44125 -12.051906 -4.101746 -17.845975 -14.207996 -395.44125 0 992900 -395.44126 -395.44126 -1.7581944 -1.2575813 -2.5096855 -1.5073163 -395.44126 0 993000 -395.44127 -395.44127 0.48040801 0.76932479 0.16684801 0.50505124 -395.44127 0 993100 -395.44127 -395.44127 -0.044853691 -0.14333614 -0.013965323 0.022740387 -395.44127 0 993200 -395.44127 -395.44127 -0.001396425 0.0032086357 -0.0031365814 -0.0042613292 -395.44127 0 993300 -395.44127 -395.44127 -0.00032770102 9.672792e-05 -0.00071714151 -0.00036268946 -395.44127 0 993400 -395.44127 -395.44127 -3.5189889e-07 -2.7483824e-07 -3.0313082e-07 -4.7772761e-07 -395.44127 0 993500 -395.44127 -395.44127 -4.4829954e-07 -5.009481e-07 -4.1675605e-07 -4.2719448e-07 -395.44127 0 993519 -395.44127 -395.44127 1.92077e-08 -1.8871516e-07 9.3895286e-08 1.5244298e-07 -395.44127 0 Loop time of 1.35602 on 1 procs for 790 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.44032055 -395.44126518 -395.44126518 Force two-norm initial, final = 0.542075 3.13675e-10 Force max component initial, final = 0.41965 2.26409e-10 Final line search alpha, max atom move = 1 2.26409e-10 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 88.38 Neigh | 0.020819 | 0.020819 | 0.020819 | 0.0 | 1.54 Comm | 0.045488 | 0.045488 | 0.045488 | 0.0 | 3.35 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.01348 | 0.01348 | 0.01348 | 0.0 | 0.99 Other | | 0.07761 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 993519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993519 -395.4563 -395.4563 -63.60712 -191.31962 67.423278 -66.925018 -395.4563 0 993600 -395.45641 -395.45641 1.6129025 1.7807734 1.5409444 1.5169896 -395.45641 0 993700 -395.45642 -395.45642 0.43201473 0.25414155 0.1770549 0.86484774 -395.45642 0 993800 -395.45642 -395.45642 0.16089579 0.043888966 0.23518209 0.2036163 -395.45642 0 993900 -395.45642 -395.45642 0.0031651976 0.043131245 0.0048968268 -0.038532479 -395.45642 0 994000 -395.45642 -395.45642 0.0022192476 0.036674938 0.01785182 -0.047869015 -395.45642 0 994100 -395.45642 -395.45642 -0.0023521071 0.004090428 -0.019121191 0.0079744413 -395.45642 0 994200 -395.45642 -395.45642 0.01633131 0.02006546 0.016505071 0.012423399 -395.45642 0 994300 -395.45642 -395.45642 0.0022028224 0.002421 0.00069232157 0.0034951457 -395.45642 0 994400 -395.45642 -395.45642 -2.3736717e-05 -2.7153831e-05 -2.3963668e-05 -2.0092653e-05 -395.45642 0 994500 -395.45642 -395.45642 1.3266667e-07 2.2069502e-07 1.8547312e-07 -8.1681189e-09 -395.45642 0 994600 -395.45642 -395.45642 -4.0150573e-08 -4.5823576e-08 9.5726601e-08 -1.7035474e-07 -395.45642 0 994688 -395.45642 -395.45642 -2.8324838e-09 -2.4954522e-09 -5.5412621e-10 -5.447873e-09 -395.45642 0 Loop time of 1.1691 on 1 procs for 1169 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.456304615 -395.456417098 -395.456417098 Force two-norm initial, final = 0.257155 7.64485e-12 Force max component initial, final = 0.229452 6.53333e-12 Final line search alpha, max atom move = 1 6.53333e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 87.16 Neigh | 0.018518 | 0.018518 | 0.018518 | 0.0 | 1.58 Comm | 0.027293 | 0.027293 | 0.027293 | 0.0 | 2.33 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.09 Other | | 0.103 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 994688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994688 -395.44979 -395.44979 78.899322 -8.4629865 122.10888 123.05207 -395.44979 0 994700 -395.44999 -395.44999 0.86734472 42.193004 -48.920845 9.3298752 -395.44999 0 994800 -395.45003 -395.45003 -1.1508252 -2.7483116 -2.7610105 2.0568466 -395.45003 0 994900 -395.45004 -395.45004 0.32480019 0.31148353 1.0683346 -0.40541758 -395.45004 0 995000 -395.45004 -395.45004 0.12446385 -0.22815658 -0.0032778324 0.60482598 -395.45004 0 995100 -395.45004 -395.45004 0.193037 0.17706786 0.097160348 0.3048828 -395.45004 0 995200 -395.45004 -395.45004 0.0092315049 -0.018556148 0.016039518 0.030211146 -395.45004 0 995300 -395.45004 -395.45004 -0.0028531016 -0.01705677 0.011384249 -0.002886784 -395.45004 0 995400 -395.45004 -395.45004 4.3681388e-07 8.6090583e-05 -2.2416852e-05 -6.236329e-05 -395.45004 0 995500 -395.45004 -395.45004 -5.1263809e-06 -3.407726e-06 -7.148673e-06 -4.8227437e-06 -395.45004 0 995595 -395.45004 -395.45004 -3.6852992e-08 -4.0527579e-08 -3.3722138e-08 -3.6309259e-08 -395.45004 0 Loop time of 0.987635 on 1 procs for 907 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.449790088 -395.450035868 -395.450035868 Force two-norm initial, final = 0.213577 7.93066e-11 Force max component initial, final = 0.147566 4.86105e-11 Final line search alpha, max atom move = 1 4.86105e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84795 | 0.84795 | 0.84795 | 0.0 | 85.86 Neigh | 0.013706 | 0.013706 | 0.013706 | 0.0 | 1.39 Comm | 0.024231 | 0.024231 | 0.024231 | 0.0 | 2.45 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.09 Other | | 0.1006 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 995595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995595 -395.42205 -395.42205 178.66692 116.61591 174.43539 244.94947 -395.42205 0 995600 -395.42246 -395.42246 129.47613 -3.7096387 119.06062 273.07742 -395.42246 0 995700 -395.42268 -395.42268 -9.766595 -6.5683731 -14.283459 -8.4479532 -395.42268 0 995800 -395.42268 -395.42268 -0.4765627 -0.36732132 -0.2189632 -0.84340359 -395.42268 0 995900 -395.42269 -395.42269 -0.54758225 -0.42230509 -0.52792911 -0.69251255 -395.42269 0 996000 -395.42269 -395.42269 0.003160981 0.0013734326 0.011478639 -0.0033691283 -395.42269 0 996100 -395.42269 -395.42269 -2.5907617e-05 -0.00022652507 0.00042662287 -0.00027782065 -395.42269 0 996200 -395.42269 -395.42269 -0.00021912503 -0.00043445983 0.00028823509 -0.00051115035 -395.42269 0 996300 -395.42269 -395.42269 -1.7043913e-05 -1.366012e-05 -1.9983974e-05 -1.7487645e-05 -395.42269 0 996400 -395.42269 -395.42269 -4.0440679e-08 -8.6026115e-07 -1.772608e-07 9.1619992e-07 -395.42269 0 996500 -395.42269 -395.42269 -8.6565333e-07 -8.5499563e-07 -6.618715e-07 -1.0800929e-06 -395.42269 0 996600 -395.42269 -395.42269 1.0486029e-08 3.5800122e-07 -2.417867e-07 -8.4756434e-08 -395.42269 0 996700 -395.42269 -395.42269 -3.6000425e-08 -3.7797548e-08 -3.6838159e-08 -3.3365567e-08 -395.42269 0 996743 -395.42269 -395.42269 3.3333431e-09 5.3071424e-09 1.439007e-09 3.25388e-09 -395.42269 0 Loop time of 1.80894 on 1 procs for 1148 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.422053486 -395.422685149 -395.422685149 Force two-norm initial, final = 0.394051 1.29891e-11 Force max component initial, final = 0.293773 6.36633e-12 Final line search alpha, max atom move = 1 6.36633e-12 Iterations, force evaluations = 1148 2295 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5548 | 1.5548 | 1.5548 | 0.0 | 85.95 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 1.28 Comm | 0.031391 | 0.031391 | 0.031391 | 0.0 | 1.74 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.02 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.07 Other | | 0.1981 | | | 10.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 996743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996743 -395.37498 -395.37498 219.7295 149.68122 199.54143 309.96584 -395.37498 0 996800 -395.37584 -395.37584 -29.54623 -5.4422847 -51.349174 -31.847233 -395.37584 0 996900 -395.37589 -395.37589 -2.0214926 2.9060119 -6.887212 -2.0832777 -395.37589 0 997000 -395.37589 -395.37589 0.1235365 0.12783202 0.22730864 0.015468835 -395.37589 0 997100 -395.37589 -395.37589 -0.21639705 -0.12013984 -0.21593174 -0.31311957 -395.37589 0 997200 -395.37589 -395.37589 0.011288568 0.021700166 0.0041615716 0.0080039647 -395.37589 0 997300 -395.37589 -395.37589 0.0095146503 0.0055589301 0.0094345704 0.01355045 -395.37589 0 997344 -395.37589 -395.37589 0.0090214867 0.0068891957 0.012283559 0.0078917051 -395.37589 0 Loop time of 0.885728 on 1 procs for 601 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.374978934 -395.375893468 -395.375893468 Force two-norm initial, final = 0.485115 2.79299e-05 Force max component initial, final = 0.371823 1.47377e-05 Final line search alpha, max atom move = 1 1.47377e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72029 | 0.72029 | 0.72029 | 0.0 | 81.32 Neigh | 0.085619 | 0.085619 | 0.085619 | 0.0 | 9.67 Comm | 0.017132 | 0.017132 | 0.017132 | 0.0 | 1.93 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.07 Other | | 0.06196 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 997344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997344 -395.31483 -395.31483 250.33315 164.41545 199.5951 386.98891 -395.31483 0 997400 -395.31635 -395.31635 4.609967 16.167995 0.22399202 -2.5620862 -395.31635 0 997500 -395.31641 -395.31641 3.1346923 2.2313826 4.1223296 3.0503647 -395.31641 0 997600 -395.31641 -395.31641 0.082537521 0.25417418 -0.17947176 0.17291014 -395.31641 0 997700 -395.31641 -395.31641 0.073679837 -0.027507986 -0.22937972 0.47792722 -395.31641 0 997800 -395.31641 -395.31641 0.054796846 0.098126949 0.38838767 -0.32212408 -395.31641 0 997900 -395.31641 -395.31641 0.0054906732 0.018122866 0.019662748 -0.021313594 -395.31641 0 998000 -395.31641 -395.31641 -0.00086321963 -0.00083883777 -0.00051326138 -0.0012375598 -395.31641 0 998100 -395.31641 -395.31641 -1.5998153e-06 5.3501092e-05 -7.8954418e-05 2.0653881e-05 -395.31641 0 998200 -395.31641 -395.31641 4.0314702e-09 -5.5982958e-08 -3.0542751e-07 3.7350488e-07 -395.31641 0 998300 -395.31641 -395.31641 -3.9525577e-09 -6.1982853e-09 -4.8106791e-09 -8.487087e-10 -395.31641 0 998330 -395.31641 -395.31641 -5.3507896e-10 -7.0554139e-10 -1.2415821e-09 3.4188666e-10 -395.31641 0 Loop time of 1.74456 on 1 procs for 986 steps with 116 atoms 59.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.314828451 -395.316408098 -395.316408098 Force two-norm initial, final = 0.569164 2.27987e-12 Force max component initial, final = 0.464336 1.49019e-12 Final line search alpha, max atom move = 1 1.49019e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5376 | 1.5376 | 1.5376 | 0.0 | 88.14 Neigh | 0.034388 | 0.034388 | 0.034388 | 0.0 | 1.97 Comm | 0.028468 | 0.028468 | 0.028468 | 0.0 | 1.63 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.06 Other | | 0.1429 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 998330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998330 -395.25368 -395.25368 265.18832 176.22486 189.64957 429.69053 -395.25368 0 998400 -395.25573 -395.25573 -1.2118736 -0.41523366 -2.4928981 -0.72748899 -395.25573 0 998500 -395.25577 -395.25577 -7.5423927 -1.1889481 -26.460085 5.0218547 -395.25577 0 998600 -395.25578 -395.25578 -0.14710678 -0.88838912 0.70850591 -0.26143712 -395.25578 0 998700 -395.25578 -395.25578 0.076529559 0.14595894 0.13881116 -0.055181421 -395.25578 0 998800 -395.25578 -395.25578 -0.020190726 -0.032615033 -0.0089771276 -0.018980018 -395.25578 0 998900 -395.25578 -395.25578 2.7316687e-05 -1.4732975e-05 0.0001686554 -7.1972364e-05 -395.25578 0 998946 -395.25578 -395.25578 1.566121e-05 -7.5902452e-05 -3.3649641e-05 0.00015653572 -395.25578 0 Loop time of 1.19907 on 1 procs for 616 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.253682373 -395.255775471 -395.255775471 Force two-norm initial, final = 0.614939 3.33356e-07 Force max component initial, final = 0.515734 1.87889e-07 Final line search alpha, max atom move = 1 1.87889e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98673 | 0.98673 | 0.98673 | 0.0 | 82.29 Neigh | 0.037842 | 0.037842 | 0.037842 | 0.0 | 3.16 Comm | 0.020376 | 0.020376 | 0.020376 | 0.0 | 1.70 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.06 Other | | 0.1533 | | | 12.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 998946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998946 -395.19857 -395.19857 202.03989 102.6095 178.53303 324.97714 -395.19857 0 999000 -395.19967 -395.19967 7.295067 35.247812 -18.603373 5.2407612 -395.19967 0 999100 -395.19972 -395.19972 0.062293477 0.033994949 -0.024314934 0.17720042 -395.19972 0 999200 -395.19972 -395.19972 -0.17074503 0.47490098 -0.9180001 -0.069135979 -395.19972 0 999300 -395.19972 -395.19972 -0.07890208 -0.094623044 -0.036926136 -0.10515706 -395.19972 0 999400 -395.19972 -395.19972 0.10161024 0.18785002 0.092858765 0.02412193 -395.19972 0 999454 -395.19972 -395.19972 0.010015701 0.018539884 0.0073830931 0.0041241256 -395.19972 0 Loop time of 0.715336 on 1 procs for 508 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.198573242 -395.199717221 -395.199717221 Force two-norm initial, final = 0.470531 2.50377e-05 Force max component initial, final = 0.390189 2.2266e-05 Final line search alpha, max atom move = 1 2.2266e-05 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61606 | 0.61606 | 0.61606 | 0.0 | 86.12 Neigh | 0.033281 | 0.033281 | 0.033281 | 0.0 | 4.65 Comm | 0.013645 | 0.013645 | 0.013645 | 0.0 | 1.91 Output | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.07 Other | | 0.05174 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 999454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999454 -395.15049 -395.15049 145.41145 45.99467 147.04142 243.19826 -395.15049 0 999500 -395.15106 -395.15106 -8.5070981 -23.429036 -25.280632 23.188374 -395.15106 0 999600 -395.15109 -395.15109 -5.5593081 -7.9670606 -8.6648541 -0.046009732 -395.15109 0 999700 -395.15109 -395.15109 0.19252028 0.56458389 -0.0036144194 0.016591361 -395.15109 0 999800 -395.15109 -395.15109 -0.0032234547 -0.029251544 0.0071472905 0.01243389 -395.15109 0 999900 -395.15109 -395.15109 -0.065330524 -0.050443349 -0.061795119 -0.083753103 -395.15109 0 999968 -395.15109 -395.15109 0.0027187948 -0.014918719 0.0033816892 0.019693414 -395.15109 0 Loop time of 0.718112 on 1 procs for 514 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.150486765 -395.151088336 -395.151088336 Force two-norm initial, final = 0.351001 4.5152e-05 Force max component initial, final = 0.292081 2.36523e-05 Final line search alpha, max atom move = 1 2.36523e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64231 | 0.64231 | 0.64231 | 0.0 | 89.44 Neigh | 0.020644 | 0.020644 | 0.020644 | 0.0 | 2.87 Comm | 0.014153 | 0.014153 | 0.014153 | 0.0 | 1.97 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.06 Other | | 0.04045 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 52 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 : 999968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999968 -395.11413 -395.11413 91.362759 11.239818 84.462751 178.38571 -395.11413 0 1000000 -395.11438 -395.11438 -1.0555432 1.0782974 1.4635734 -5.7085004 -395.11438 0 1000100 -395.1144 -395.1144 -2.2720262 1.7189531 -6.0028946 -2.5321372 -395.1144 0 1000200 -395.11441 -395.11441 0.12641334 0.14392349 -0.091021418 0.32633795 -395.11441 0 1000300 -395.11441 -395.11441 0.028906092 0.033032208 0.032824154 0.020861914 -395.11441 0 1000400 -395.11441 -395.11441 -0.13131023 -0.12630602 -0.10396045 -0.1636642 -395.11441 0 1000500 -395.11441 -395.11441 0.001108438 0.003554378 0.00084520148 -0.0010742655 -395.11441 0 1000600 -395.11441 -395.11441 -9.8680297e-06 -1.5263018e-05 -2.2811042e-05 8.4699711e-06 -395.11441 0 1000700 -395.11441 -395.11441 4.4219274e-06 3.4789371e-06 5.2272903e-06 4.5595547e-06 -395.11441 0 1000800 -395.11441 -395.11441 -1.4303381e-08 -2.6273742e-08 -4.2897742e-08 2.626134e-08 -395.11441 0 1000848 -395.11441 -395.11441 1.3269345e-08 1.0842981e-08 2.3051487e-08 5.9135668e-09 -395.11441 0 Loop time of 1.49463 on 1 procs for 880 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114125934 -395.114406647 -395.114406647 Force two-norm initial, final = 0.240277 3.15065e-11 Force max component initial, final = 0.214286 2.76943e-11 Final line search alpha, max atom move = 1 2.76943e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2744 | 1.2744 | 1.2744 | 0.0 | 85.27 Neigh | 0.045691 | 0.045691 | 0.045691 | 0.0 | 3.06 Comm | 0.045256 | 0.045256 | 0.045256 | 0.0 | 3.03 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.06 Other | | 0.1282 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 50 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 : 1000848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000848 -395.09315 -395.09315 33.954894 -13.926415 3.3474781 112.44362 -395.09315 0 1000900 -395.09322 -395.09322 9.1494102 7.8289816 11.885217 7.7340322 -395.09322 0 1001000 -395.09323 -395.09323 0.44070834 1.5460079 -0.1170789 -0.10680403 -395.09323 0 1001100 -395.09323 -395.09323 0.063107077 0.067436004 0.11837358 0.0035116441 -395.09323 0 1001200 -395.09323 -395.09323 -0.01346222 0.033089852 -0.017479632 -0.055996881 -395.09323 0 1001300 -395.09323 -395.09323 0.030962684 0.041549598 0.0095779013 0.041760553 -395.09323 0 1001332 -395.09323 -395.09323 -0.0018664088 -0.014858308 -0.003256053 0.012515135 -395.09323 0 Loop time of 0.47969 on 1 procs for 484 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 = -395.093145095 -395.093227418 -395.093227418 Force two-norm initial, final = 0.137052 3.21912e-05 Force max component initial, final = 0.135092 1.78527e-05 Final line search alpha, max atom move = 1 1.78527e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41392 | 0.41392 | 0.41392 | 0.0 | 86.29 Neigh | 0.011627 | 0.011627 | 0.011627 | 0.0 | 2.42 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 2.72 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.10 Other | | 0.04054 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 28 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 : 1001332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001332 -395.08856 -395.08856 -26.574384 -41.410872 -77.921687 39.609406 -395.08856 0 1001400 -395.08861 -395.08861 -0.32405121 0.029064832 -1.3193634 0.31814493 -395.08861 0 1001500 -395.08861 -395.08861 0.36252545 0.75872634 0.78306767 -0.45421766 -395.08861 0 1001600 -395.08861 -395.08861 0.027440576 0.11513754 0.047576132 -0.080391949 -395.08861 0 1001700 -395.08861 -395.08861 -0.00068834277 -0.0029583951 -0.00094115175 0.0018345185 -395.08861 0 1001800 -395.08861 -395.08861 0.0020411573 0.0042677136 0.0017620091 9.3749136e-05 -395.08861 0 1001900 -395.08861 -395.08861 4.5771166e-05 -0.00072642603 0.0003216376 0.00054210192 -395.08861 0 1002000 -395.08861 -395.08861 6.8966248e-06 -7.5043279e-05 -4.7517732e-05 0.00014325088 -395.08861 0 1002100 -395.08861 -395.08861 1.3243205e-08 -3.8244316e-08 9.3011384e-08 -1.5037453e-08 -395.08861 0 1002200 -395.08861 -395.08861 -1.6269457e-09 1.9048356e-10 4.6155965e-10 -5.5328802e-09 -395.08861 0 1002252 -395.08861 -395.08861 -1.0406208e-10 -6.2601608e-10 -9.6722126e-10 1.2810511e-09 -395.08861 0 Loop time of 1.12995 on 1 procs for 920 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.088560756 -395.088611001 -395.088611001 Force two-norm initial, final = 0.1183 2.31265e-12 Force max component initial, final = 0.0936222 1.53896e-12 Final line search alpha, max atom move = 1 1.53896e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0051 | 1.0051 | 1.0051 | 0.0 | 88.95 Neigh | 0.0039239 | 0.0039239 | 0.0039239 | 0.0 | 0.35 Comm | 0.030267 | 0.030267 | 0.030267 | 0.0 | 2.68 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00088501 | 0.00088501 | 0.00088501 | 0.0 | 0.08 Other | | 0.08955 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1002252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002252 -395.09876 -395.09876 -88.158273 -80.021414 -139.79068 -44.662721 -395.09876 0 1002300 -395.09898 -395.09898 0.45834779 -2.8821424 2.7174315 1.5397543 -395.09898 0 1002400 -395.09898 -395.09898 0.095209711 0.13683521 0.11855841 0.03023551 -395.09898 0 1002500 -395.09898 -395.09898 -0.015863172 0.1283022 -0.037686735 -0.13820498 -395.09898 0 1002600 -395.09898 -395.09898 -0.061935091 -0.18942127 -0.04294779 0.046563789 -395.09898 0 1002700 -395.09898 -395.09898 0.15029131 0.22505185 0.03646226 0.18935983 -395.09898 0 1002800 -395.09898 -395.09898 0.07669617 0.15147663 0.033927691 0.044684193 -395.09898 0 1002900 -395.09898 -395.09898 0.0043262556 0.015599849 -0.0007432713 -0.0018778104 -395.09898 0 1003000 -395.09898 -395.09898 0.00048712475 -0.0078189907 -0.0052758655 0.01455623 -395.09898 0 1003100 -395.09898 -395.09898 -0.0092830201 -0.0084391922 -0.017420637 -0.001989231 -395.09898 0 1003200 -395.09898 -395.09898 -0.00076357852 -0.0013799443 -0.0040981882 0.0031873969 -395.09898 0 1003300 -395.09898 -395.09898 -0.0075723122 -0.0065333366 -0.0088839466 -0.0072996534 -395.09898 0 1003400 -395.09898 -395.09898 0.0011586446 -0.00052039934 0.0016016506 0.0023946824 -395.09898 0 1003500 -395.09898 -395.09898 5.6820018e-05 5.9425195e-05 3.5853399e-05 7.5181459e-05 -395.09898 0 1003600 -395.09898 -395.09898 3.9059268e-06 9.7855079e-06 -1.1673387e-05 1.360566e-05 -395.09898 0 1003700 -395.09898 -395.09898 -1.5991812e-08 5.6463351e-10 -2.1148149e-08 -2.7391921e-08 -395.09898 0 1003800 -395.09898 -395.09898 -7.4141933e-10 6.0288961e-09 -3.174024e-09 -5.0791301e-09 -395.09898 0 1003900 -395.09898 -395.09898 -2.0339303e-10 -2.1869908e-10 -5.4822826e-11 -3.3665718e-10 -395.09898 0 Loop time of 2.58704 on 1 procs for 1648 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098759816 -395.098982655 -395.098982655 Force two-norm initial, final = 0.206028 1.47723e-12 Force max component initial, final = 0.16795 4.18093e-13 Final line search alpha, max atom move = 1 4.18093e-13 Iterations, force evaluations = 1648 3296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3232 | 2.3232 | 2.3232 | 0.0 | 89.80 Neigh | 0.023399 | 0.023399 | 0.023399 | 0.0 | 0.90 Comm | 0.080222 | 0.080222 | 0.080222 | 0.0 | 3.10 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.01 Modify | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.07 Other | | 0.1581 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1003900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003900 -395.12067 -395.12067 -148.35979 -130.70821 -170.59407 -143.77708 -395.12067 0 1004000 -395.12133 -395.12133 -1.9074498 -1.3356043 -2.5727663 -1.8139788 -395.12133 0 1004100 -395.12133 -395.12133 0.29538874 -0.86737364 0.42266186 1.330878 -395.12133 0 1004200 -395.12133 -395.12133 0.29926955 0.43197722 0.46470311 0.0011283159 -395.12133 0 1004300 -395.12133 -395.12133 0.0050557554 -0.0054023658 -0.0044239272 0.024993559 -395.12133 0 1004400 -395.12133 -395.12133 -5.1802939e-05 -1.8089328e-05 -0.00018257182 4.5252326e-05 -395.12133 0 1004500 -395.12133 -395.12133 -3.9760199e-06 -9.9777786e-06 1.6915312e-05 -1.8865593e-05 -395.12133 0 1004600 -395.12133 -395.12133 9.9667483e-09 3.8934161e-09 -4.1332896e-08 6.7339725e-08 -395.12133 0 1004687 -395.12133 -395.12133 -3.0230576e-09 -4.6690031e-09 -1.4814061e-09 -2.9187636e-09 -395.12133 0 Loop time of 0.888881 on 1 procs for 787 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120672396 -395.121331314 -395.121331314 Force two-norm initial, final = 0.319008 8.59804e-12 Force max component initial, final = 0.204929 5.60792e-12 Final line search alpha, max atom move = 1 5.60792e-12 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78433 | 0.78433 | 0.78433 | 0.0 | 88.24 Neigh | 0.011344 | 0.011344 | 0.011344 | 0.0 | 1.28 Comm | 0.022123 | 0.022123 | 0.022123 | 0.0 | 2.49 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.09 Other | | 0.07009 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1004687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004687 -395.15188 -395.15188 -224.13144 -204.59192 -190.53208 -277.27033 -395.15188 0 1004700 -395.15324 -395.15324 -3.6586893 43.323219 -16.48308 -37.816206 -395.15324 0 1004800 -395.15353 -395.15353 1.2800256 1.7326899 0.16267276 1.9447142 -395.15353 0 1004900 -395.15354 -395.15354 0.0092480467 0.015341489 -0.023482568 0.03588522 -395.15354 0 1005000 -395.15354 -395.15354 -0.28465572 -0.47761641 -0.24209915 -0.13425159 -395.15354 0 1005100 -395.15354 -395.15354 0.13414609 -0.022567331 0.32372181 0.10128378 -395.15354 0 1005200 -395.15354 -395.15354 0.030256476 0.0065277546 0.068974158 0.015267516 -395.15354 0 1005300 -395.15354 -395.15354 0.0087484859 0.020503336 0.0014534714 0.0042886503 -395.15354 0 1005400 -395.15354 -395.15354 -0.0075058542 -0.0034506123 -0.0043388753 -0.014728075 -395.15354 0 1005470 -395.15354 -395.15354 -0.012336489 -0.018251936 -0.014224185 -0.0045333458 -395.15354 0 Loop time of 0.930187 on 1 procs for 783 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151877207 -395.153540392 -395.153540392 Force two-norm initial, final = 0.485702 3.02036e-05 Force max component initial, final = 0.332994 2.19156e-05 Final line search alpha, max atom move = 1 2.19156e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79956 | 0.79956 | 0.79956 | 0.0 | 85.96 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.43 Comm | 0.038759 | 0.038759 | 0.038759 | 0.0 | 4.17 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.09 Other | | 0.0683 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1005470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005470 -395.18968 -395.18968 -233.45344 -195.32475 -209.078 -295.95757 -395.18968 0 1005500 -395.19103 -395.19103 -28.856422 -32.189208 -45.41733 -8.9627268 -395.19103 0 1005600 -395.19116 -395.19116 -0.13372388 -0.35835827 -1.09676 1.0539466 -395.19116 0 1005700 -395.19117 -395.19117 0.097047999 0.095866735 0.65597424 -0.46069698 -395.19117 0 1005800 -395.19117 -395.19117 -0.2627624 -0.36933961 -0.098377998 -0.32056958 -395.19117 0 1005900 -395.19117 -395.19117 0.008495326 0.0098338038 0.0018963866 0.013755788 -395.19117 0 1006000 -395.19117 -395.19117 0.0036954199 0.0085096457 0.0046760909 -0.002099477 -395.19117 0 1006100 -395.19117 -395.19117 0.002036424 0.0013884814 0.002422109 0.0022986816 -395.19117 0 1006200 -395.19117 -395.19117 -4.429312e-08 -3.1180328e-06 -2.5825721e-06 5.5677256e-06 -395.19117 0 1006300 -395.19117 -395.19117 1.8590021e-08 4.4964087e-08 3.8456136e-07 -3.7375538e-07 -395.19117 0 1006400 -395.19117 -395.19117 -5.5509627e-09 -5.5200641e-09 -5.3936906e-09 -5.7391334e-09 -395.19117 0 1006437 -395.19117 -395.19117 1.9016738e-08 1.4505801e-08 1.647986e-08 2.6064552e-08 -395.19117 0 Loop time of 1.01106 on 1 procs for 967 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189679875 -395.191169387 -395.191169387 Force two-norm initial, final = 0.506448 4.12573e-11 Force max component initial, final = 0.355307 3.12871e-11 Final line search alpha, max atom move = 1 3.12871e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86761 | 0.86761 | 0.86761 | 0.0 | 85.81 Neigh | 0.026986 | 0.026986 | 0.026986 | 0.0 | 2.67 Comm | 0.027931 | 0.027931 | 0.027931 | 0.0 | 2.76 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.10 Other | | 0.08729 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1006437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006437 -395.22232 -395.22232 -185.54598 -128.63971 -212.08243 -215.91579 -395.22232 0 1006500 -395.22302 -395.22302 3.2569179 -1.5851263 6.3349682 5.0209117 -395.22302 0 1006600 -395.22303 -395.22303 0.16561178 -0.26013479 0.15070226 0.60626787 -395.22303 0 1006700 -395.22303 -395.22303 0.07852345 0.11782225 0.013357209 0.10439089 -395.22303 0 1006800 -395.22303 -395.22303 -0.16222264 -0.31766971 0.087473038 -0.25647124 -395.22303 0 1006900 -395.22303 -395.22303 0.0259298 0.031477198 0.042717788 0.0035944149 -395.22303 0 1007000 -395.22303 -395.22303 0.043680124 0.039909476 0.064712095 0.026418801 -395.22303 0 1007100 -395.22303 -395.22303 -0.0065462493 -0.011857723 0.020971552 -0.028752577 -395.22303 0 1007164 -395.22303 -395.22303 -2.5099473e-07 1.9569934e-05 8.6239822e-05 -0.00010656274 -395.22303 0 Loop time of 0.86227 on 1 procs for 727 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.222320935 -395.223033464 -395.223033464 Force two-norm initial, final = 0.402309 1.1362e-06 Force max component initial, final = 0.259127 2.42587e-07 Final line search alpha, max atom move = 1 2.42587e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73898 | 0.73898 | 0.73898 | 0.0 | 85.70 Neigh | 0.017485 | 0.017485 | 0.017485 | 0.0 | 2.03 Comm | 0.021624 | 0.021624 | 0.021624 | 0.0 | 2.51 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.09 Other | | 0.08323 | | | 9.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1007164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007164 -395.24151 -395.24151 -138.21627 -61.290113 -185.1864 -168.1723 -395.24151 0 1007200 -395.24191 -395.24191 -15.58988 -25.0956 6.4062745 -28.080315 -395.24191 0 1007300 -395.24194 -395.24194 0.18912614 0.11039398 0.21697526 0.2400092 -395.24194 0 1007400 -395.24194 -395.24194 -0.22913707 -0.44479488 -0.21407546 -0.028540869 -395.24194 0 1007500 -395.24194 -395.24194 -0.038015062 0.063791113 -0.13115543 -0.04668087 -395.24194 0 1007600 -395.24194 -395.24194 0.11798409 -0.011170394 0.17194934 0.19317332 -395.24194 0 1007700 -395.24194 -395.24194 0.02565071 0.040857073 0.024228553 0.011866505 -395.24194 0 1007800 -395.24194 -395.24194 0.024347986 -0.009662524 0.057825833 0.024880647 -395.24194 0 1007900 -395.24194 -395.24194 0.0030529875 -0.0014082431 0.0035231798 0.0070440257 -395.24194 0 1008000 -395.24194 -395.24194 0.00077649173 3.2638981e-05 0.00092108396 0.0013757522 -395.24194 0 1008100 -395.24194 -395.24194 0.00040440765 0.00066339355 0.0001362543 0.0004135751 -395.24194 0 1008200 -395.24194 -395.24194 8.7748846e-05 1.2261798e-05 0.00022831037 2.2674374e-05 -395.24194 0 1008300 -395.24194 -395.24194 1.1096575e-05 -2.6014289e-05 3.6806079e-05 2.2497935e-05 -395.24194 0 1008400 -395.24194 -395.24194 3.3918131e-10 -4.2649035e-10 4.9156496e-09 -3.4716153e-09 -395.24194 0 1008480 -395.24194 -395.24194 -2.246566e-09 -2.5785807e-09 -2.248907e-09 -1.9122103e-09 -395.24194 0 Loop time of 2.08975 on 1 procs for 1316 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.241509067 -395.241943762 -395.241943762 Force two-norm initial, final = 0.314669 5.10705e-12 Force max component initial, final = 0.222192 3.09309e-12 Final line search alpha, max atom move = 1 3.09309e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7734 | 1.7734 | 1.7734 | 0.0 | 84.86 Neigh | 0.051206 | 0.051206 | 0.051206 | 0.0 | 2.45 Comm | 0.082741 | 0.082741 | 0.082741 | 0.0 | 3.96 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.06 Other | | 0.1808 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1008480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008480 -395.24605 -395.24605 -58.7983 58.795222 -137.43123 -97.758897 -395.24605 0 1008500 -395.2462 -395.2462 5.6518595 5.2384771 9.657277 2.0598243 -395.2462 0 1008600 -395.24623 -395.24623 1.7076389 1.6620285 2.5855577 0.87533052 -395.24623 0 1008700 -395.24623 -395.24623 0.37385418 0.8501882 -0.54395426 0.81532859 -395.24623 0 1008800 -395.24623 -395.24623 -0.03075434 -0.046646196 -0.025774169 -0.019842656 -395.24623 0 1008900 -395.24623 -395.24623 0.0018623625 0.0022672681 0.0026482787 0.00067154071 -395.24623 0 1009000 -395.24623 -395.24623 1.9717552e-08 6.208633e-08 2.406991e-07 -2.4363278e-07 -395.24623 0 1009100 -395.24623 -395.24623 2.7396091e-09 6.0682241e-09 -1.3006896e-09 3.4512927e-09 -395.24623 0 1009172 -395.24623 -395.24623 7.8450194e-09 1.24439e-08 4.8326833e-09 6.2584749e-09 -395.24623 0 Loop time of 1.23396 on 1 procs for 692 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.246045949 -395.246225961 -395.246225961 Force two-norm initial, final = 0.217226 1.91831e-11 Force max component initial, final = 0.164862 1.49239e-11 Final line search alpha, max atom move = 1 1.49239e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99925 | 0.99925 | 0.99925 | 0.0 | 80.98 Neigh | 0.035114 | 0.035114 | 0.035114 | 0.0 | 2.85 Comm | 0.076577 | 0.076577 | 0.076577 | 0.0 | 6.21 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.05 Other | | 0.1223 | | | 9.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1009172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009172 -395.235 -395.235 54.173256 218.36096 -92.87108 37.029893 -395.235 0 1009200 -395.2351 -395.2351 1.2684539 4.6000269 -4.5872671 3.792602 -395.2351 0 1009300 -395.2351 -395.2351 -1.5753511 -2.5117164 -1.7435757 -0.47076126 -395.2351 0 1009400 -395.2351 -395.2351 0.38138832 0.56163641 0.26232154 0.32020701 -395.2351 0 1009500 -395.2351 -395.2351 0.15393688 0.14746921 0.083530782 0.23081064 -395.2351 0 1009600 -395.2351 -395.2351 0.12413123 0.069443039 0.24672224 0.056228401 -395.2351 0 1009700 -395.2351 -395.2351 0.0009173415 0.0036617753 0.0040361817 -0.0049459326 -395.2351 0 1009800 -395.2351 -395.2351 0.0014280154 0.0013030594 0.0028970398 8.3946859e-05 -395.2351 0 1009900 -395.2351 -395.2351 -0.00015109745 -0.00015247062 -0.00015418895 -0.00014663278 -395.2351 0 1010000 -395.2351 -395.2351 -4.6818659e-08 -2.15038e-08 -7.1850584e-08 -4.7101594e-08 -395.2351 0 1010100 -395.2351 -395.2351 -2.298606e-09 -7.5177215e-09 1.6559996e-10 4.5630356e-10 -395.2351 0 1010125 -395.2351 -395.2351 -2.1414928e-09 -2.2942056e-09 -1.5785837e-09 -2.551689e-09 -395.2351 0 Loop time of 1.30968 on 1 procs for 953 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.234998361 -395.235103902 -395.235103902 Force two-norm initial, final = 0.28882 5.12411e-12 Force max component initial, final = 0.261922 3.06094e-12 Final line search alpha, max atom move = 1 3.06094e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.158 | 1.158 | 1.158 | 0.0 | 88.42 Neigh | 0.0037079 | 0.0037079 | 0.0037079 | 0.0 | 0.28 Comm | 0.025938 | 0.025938 | 0.025938 | 0.0 | 1.98 Output | 0.00021243 | 0.00021243 | 0.00021243 | 0.0 | 0.02 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.08 Other | | 0.1208 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1010125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010125 -395.20619 -395.20619 185.19248 372.13561 -43.482161 226.92399 -395.20619 0 1010200 -395.20707 -395.20707 4.5882336 8.2091251 -0.98095523 6.5365308 -395.20707 0 1010300 -395.20709 -395.20709 -0.16839953 0.77713817 -0.6410093 -0.64132747 -395.20709 0 1010400 -395.2071 -395.2071 -0.37385533 -0.27742476 -0.60967222 -0.23446901 -395.2071 0 1010500 -395.2071 -395.2071 -0.032353176 -0.030435939 -0.039300489 -0.027323101 -395.2071 0 1010600 -395.2071 -395.2071 -0.010055666 -0.0051791966 -0.015934344 -0.0090534579 -395.2071 0 1010700 -395.2071 -395.2071 -0.0014611393 -0.0012285814 -0.0012327093 -0.0019221271 -395.2071 0 1010710 -395.2071 -395.2071 -0.0013019289 -0.0016973346 -0.00069351012 -0.0015149421 -395.2071 0 Loop time of 1.15172 on 1 procs for 585 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.206193402 -395.207095254 -395.207095254 Force two-norm initial, final = 0.531765 3.4531e-06 Force max component initial, final = 0.446405 2.03585e-06 Final line search alpha, max atom move = 1 2.03585e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0189 | 1.0189 | 1.0189 | 0.0 | 88.46 Neigh | 0.033182 | 0.033182 | 0.033182 | 0.0 | 2.88 Comm | 0.017166 | 0.017166 | 0.017166 | 0.0 | 1.49 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.06 Other | | 0.08174 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 56 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 : 1010710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010710 -395.16128 -395.16128 278.81306 429.25882 11.897956 395.28239 -395.16128 0 1010800 -395.16382 -395.16382 -18.774902 -39.063891 -6.7429061 -10.51791 -395.16382 0 1010900 -395.16386 -395.16386 -0.24303086 -0.88190344 0.20548767 -0.052676798 -395.16386 0 1011000 -395.16386 -395.16386 -0.16742607 -0.12592543 -0.2732193 -0.10313348 -395.16386 0 1011100 -395.16386 -395.16386 0.022918411 -0.020075468 -0.38016517 0.46899587 -395.16386 0 1011200 -395.16386 -395.16386 -0.27774331 -0.74488289 0.009655662 -0.098002713 -395.16386 0 1011300 -395.16386 -395.16386 0.038683443 0.025784854 0.046705593 0.043559881 -395.16386 0 1011400 -395.16386 -395.16386 0.014646466 0.018937868 0.018089613 0.0069119171 -395.16386 0 1011500 -395.16386 -395.16386 -0.0059790918 -0.011559844 6.5038353e-05 -0.0064424701 -395.16386 0 1011600 -395.16386 -395.16386 8.5243924e-05 -0.00051504319 0.0003874954 0.00038327956 -395.16386 0 1011700 -395.16386 -395.16386 6.1608654e-06 3.9472986e-05 -2.8781992e-05 7.7916017e-06 -395.16386 0 1011800 -395.16386 -395.16386 1.6155225e-10 2.5892143e-09 7.3225552e-09 -9.4271127e-09 -395.16386 0 1011865 -395.16386 -395.16386 7.4097248e-09 -9.4663638e-09 2.8031622e-08 3.6639157e-09 -395.16386 0 Loop time of 2.23951 on 1 procs for 1155 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161281352 -395.16386212 -395.16386212 Force two-norm initial, final = 0.714728 3.70306e-11 Force max component initial, final = 0.515066 3.36575e-11 Final line search alpha, max atom move = 1 3.36575e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8005 | 1.8005 | 1.8005 | 0.0 | 80.40 Neigh | 0.071477 | 0.071477 | 0.071477 | 0.0 | 3.19 Comm | 0.078805 | 0.078805 | 0.078805 | 0.0 | 3.52 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.01 Modify | 0.018224 | 0.018224 | 0.018224 | 0.0 | 0.81 Other | | 0.2703 | | | 12.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 88 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 : 1011865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011865 -395.10695 -395.10695 306.27141 371.2276 61.29473 486.2919 -395.10695 0 1011900 -395.11074 -395.11074 -24.652744 -30.037506 -28.581227 -15.339498 -395.11074 0 1012000 -395.111 -395.111 0.58593884 -15.20753 17.650893 -0.68554675 -395.111 0 1012100 -395.11101 -395.11101 -0.044522956 -0.0056928989 0.037111202 -0.16498717 -395.11101 0 1012200 -395.11101 -395.11101 0.088511175 0.14872584 0.12326119 -0.0064535027 -395.11101 0 1012300 -395.11101 -395.11101 -0.024828508 0.23146728 0.066146992 -0.3720998 -395.11101 0 1012400 -395.11101 -395.11101 0.054547469 0.045054752 0.079925033 0.038662622 -395.11101 0 1012500 -395.11101 -395.11101 0.0078301986 0.015191864 0.0066689933 0.001629739 -395.11101 0 1012600 -395.11101 -395.11101 1.8033067e-06 -4.7245111e-05 6.1589609e-05 -8.9345777e-06 -395.11101 0 1012601 -395.11101 -395.11101 7.7030784e-06 6.3875042e-06 7.1850536e-06 9.5366773e-06 -395.11101 0 Loop time of 0.956108 on 1 procs for 736 steps with 116 atoms 70.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.106945651 -395.111010927 -395.111010927 Force two-norm initial, final = 0.759692 2.30737e-08 Force max component initial, final = 0.583752 1.1449e-08 Final line search alpha, max atom move = 1 1.1449e-08 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81393 | 0.81393 | 0.81393 | 0.0 | 85.13 Neigh | 0.053882 | 0.053882 | 0.053882 | 0.0 | 5.64 Comm | 0.019596 | 0.019596 | 0.019596 | 0.0 | 2.05 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.03 Modify | 0.00069189 | 0.00069189 | 0.00069189 | 0.0 | 0.07 Other | | 0.06777 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 67 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012601 -395.04907 -395.04907 229.09128 176.9292 70.278227 440.0664 -395.04907 0 1012700 -395.05264 -395.05264 -1.7283756 -3.0429931 -0.23030844 -1.9118254 -395.05264 0 1012800 -395.05269 -395.05269 -0.98840372 -0.69007369 -0.88914558 -1.3859919 -395.05269 0 1012900 -395.05269 -395.05269 -0.40310543 -0.45797896 -0.42262587 -0.32871146 -395.05269 0 1013000 -395.05269 -395.05269 1.9526416 2.329394 2.0835754 1.4449554 -395.05269 0 1013100 -395.05269 -395.05269 0.065602493 0.29128321 0.1823294 -0.27680513 -395.05269 0 1013200 -395.05269 -395.05269 -0.016345591 -0.024990137 -0.010772562 -0.013274074 -395.05269 0 1013300 -395.05269 -395.05269 -0.17121876 -0.18776102 -0.24638019 -0.079515063 -395.05269 0 1013400 -395.05269 -395.05269 -0.012975834 -0.074098189 0.01239599 0.022774697 -395.05269 0 1013500 -395.05269 -395.05269 0.000119634 0.00034522219 9.6186878e-05 -8.2507081e-05 -395.05269 0 1013600 -395.05269 -395.05269 1.1863679e-06 2.4950092e-06 -9.8247942e-06 1.0888889e-05 -395.05269 0 1013700 -395.05269 -395.05269 3.3232221e-09 1.7979698e-08 -2.1310512e-08 1.3300481e-08 -395.05269 0 1013764 -395.05269 -395.05269 3.3842864e-09 1.558395e-08 -3.5703546e-09 -1.8607368e-09 -395.05269 0 Loop time of 1.57752 on 1 procs for 1163 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.049074642 -395.052693593 -395.052693593 Force two-norm initial, final = 0.600857 2.20975e-11 Force max component initial, final = 0.528528 1.87242e-11 Final line search alpha, max atom move = 1 1.87242e-11 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3425 | 1.3425 | 1.3425 | 0.0 | 85.10 Neigh | 0.062603 | 0.062603 | 0.062603 | 0.0 | 3.97 Comm | 0.032419 | 0.032419 | 0.032419 | 0.0 | 2.06 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.01 Modify | 0.0011096 | 0.0011096 | 0.0011096 | 0.0 | 0.07 Other | | 0.1387 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013764 -394.98771 -394.98771 132.57042 -64.331773 76.855086 385.18794 -394.98771 0 1013800 -394.99082 -394.99082 -10.38952 39.718993 -65.392878 -5.4946752 -394.99082 0 1013900 -394.99111 -394.99111 -1.1202412 -6.6743724 3.7760682 -0.46241929 -394.99111 0 1014000 -394.99112 -394.99112 0.84484035 0.71386394 0.76058409 1.060073 -394.99112 0 1014100 -394.99112 -394.99112 -0.16562248 0.030222074 -0.325259 -0.20183051 -394.99112 0 1014200 -394.99112 -394.99112 0.047058858 -0.0046769959 0.092418543 0.053435028 -394.99112 0 1014300 -394.99112 -394.99112 0.0076282453 -0.015439037 -0.017121921 0.055445695 -394.99112 0 1014400 -394.99112 -394.99112 -0.0018772807 -0.0040381297 -0.0019052741 0.00031156163 -394.99112 0 1014402 -394.99112 -394.99112 0.00023511793 0.0019680909 0.00041123876 -0.0016739758 -394.99112 0 Loop time of 0.722028 on 1 procs for 638 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.987708212 -394.991117834 -394.991117834 Force two-norm initial, final = 0.504972 3.49186e-06 Force max component initial, final = 0.462808 2.3661e-06 Final line search alpha, max atom move = 1 2.3661e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60303 | 0.60303 | 0.60303 | 0.0 | 83.52 Neigh | 0.037635 | 0.037635 | 0.037635 | 0.0 | 5.21 Comm | 0.017507 | 0.017507 | 0.017507 | 0.0 | 2.42 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.08 Other | | 0.06315 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1014402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014402 -394.92654 -394.92654 74.766573 -221.88189 88.703151 357.47846 -394.92654 0 1014500 -394.92991 -394.92991 -5.1029133 4.5552959 -2.3495075 -17.514528 -394.92991 0 1014600 -394.92996 -394.92996 -0.029526131 -0.014222913 0.058516968 -0.13287245 -394.92996 0 1014700 -394.92996 -394.92996 -0.083882827 -0.78719263 1.1554008 -0.61985666 -394.92996 0 1014800 -394.92996 -394.92996 0.22545192 0.24093841 0.24936313 0.18605422 -394.92996 0 1014900 -394.92996 -394.92996 0.013248276 0.0071147472 -0.0054940263 0.038124108 -394.92996 0 1015000 -394.92996 -394.92996 -0.0017076488 0.0077609327 -0.00054405588 -0.012339823 -394.92996 0 1015100 -394.92996 -394.92996 8.1817248e-06 -0.00038955348 -3.7448498e-05 0.00045154716 -394.92996 0 1015200 -394.92996 -394.92996 -1.3286868e-05 -1.2713106e-05 -1.4061288e-05 -1.3086209e-05 -394.92996 0 1015300 -394.92996 -394.92996 2.2315253e-09 -7.8699037e-09 1.6755877e-08 -2.1913975e-09 -394.92996 0 1015373 -394.92996 -394.92996 -7.6069704e-10 -1.8335002e-09 -2.7981454e-09 2.3495544e-09 -394.92996 0 Loop time of 1.60264 on 1 procs for 971 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.926535435 -394.929957995 -394.929957995 Force two-norm initial, final = 0.541617 5.9111e-12 Force max component initial, final = 0.429651 3.36312e-12 Final line search alpha, max atom move = 1 3.36312e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2721 | 1.2721 | 1.2721 | 0.0 | 79.37 Neigh | 0.094291 | 0.094291 | 0.094291 | 0.0 | 5.88 Comm | 0.065653 | 0.065653 | 0.065653 | 0.0 | 4.10 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.07 Other | | 0.1692 | | | 10.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1015373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015373 -394.86841 -394.86841 63.009639 -194.82993 76.389673 307.46918 -394.86841 0 1015400 -394.87101 -394.87101 -2.4659816 -4.316293 -7.3380002 4.2563485 -394.87101 0 1015500 -394.87115 -394.87115 -7.8928706 -6.3860344 -7.8663675 -9.4262098 -394.87115 0 1015600 -394.87115 -394.87115 0.37185765 0.23975002 0.68467149 0.19115145 -394.87115 0 1015700 -394.87115 -394.87115 0.38494155 0.67087951 0.16674528 0.31719987 -394.87115 0 1015800 -394.87115 -394.87115 -0.31161046 0.21332862 -0.55863789 -0.5895221 -394.87115 0 1015900 -394.87115 -394.87115 -0.036287793 -0.040093625 -0.044216461 -0.024553293 -394.87115 0 1016000 -394.87115 -394.87115 -0.034058432 -0.016890122 -0.032063891 -0.053221283 -394.87115 0 1016059 -394.87115 -394.87115 0.02920238 0.020709232 0.029805812 0.037092096 -394.87115 0 Loop time of 0.936367 on 1 procs for 686 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.868406591 -394.871152787 -394.871152787 Force two-norm initial, final = 0.471786 9.46738e-05 Force max component initial, final = 0.369632 4.4584e-05 Final line search alpha, max atom move = 1 4.4584e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78797 | 0.78797 | 0.78797 | 0.0 | 84.15 Neigh | 0.044099 | 0.044099 | 0.044099 | 0.0 | 4.71 Comm | 0.0332 | 0.0332 | 0.0332 | 0.0 | 3.55 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.07 Other | | 0.07029 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1016059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016059 -394.86438 -394.86438 25.587069 20.775702 -32.169706 88.155209 -394.86438 0 1016100 -394.86446 -394.86446 -6.6350996 -5.2597155 -0.7346353 -13.910948 -394.86446 0 1016200 -394.86447 -394.86447 0.33692599 0.87927796 -0.14682221 0.27832221 -394.86447 0 1016300 -394.86447 -394.86447 0.69785491 0.3126562 1.1612372 0.61967131 -394.86447 0 1016400 -394.86447 -394.86447 0.33221287 0.27957679 0.3085872 0.4084746 -394.86447 0 1016500 -394.86447 -394.86447 0.442017 0.85142785 0.39028997 0.084333179 -394.86447 0 1016600 -394.86447 -394.86447 0.20272681 0.12784979 0.23416636 0.24616427 -394.86447 0 1016700 -394.86447 -394.86447 -0.0059929808 -0.0067373931 -0.0067633701 -0.0044781792 -394.86447 0 1016800 -394.86447 -394.86447 -0.0059155673 -0.0033150746 -0.0082970034 -0.006134624 -394.86447 0 1016900 -394.86447 -394.86447 -2.4638539e-06 9.6752906e-06 7.1443289e-06 -2.4211181e-05 -394.86447 0 1016906 -394.86447 -394.86447 -2.5933672e-05 -2.4194503e-05 -2.0727261e-05 -3.2879253e-05 -394.86447 0 Loop time of 1.07676 on 1 procs for 847 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.864379432 -394.86446703 -394.86446703 Force two-norm initial, final = 0.117465 5.67693e-08 Force max component initial, final = 0.106001 3.95333e-08 Final line search alpha, max atom move = 1 3.95333e-08 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94215 | 0.94215 | 0.94215 | 0.0 | 87.50 Neigh | 0.013315 | 0.013315 | 0.013315 | 0.0 | 1.24 Comm | 0.039489 | 0.039489 | 0.039489 | 0.0 | 3.67 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.02 Modify | 0.00091767 | 0.00091767 | 0.00091767 | 0.0 | 0.09 Other | | 0.08069 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1016906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016906 -394.80732 -394.80732 99.429563 -98.32772 75.377394 321.23902 -394.80732 0 1017000 -394.81014 -394.81014 4.6670973 -3.3035976 12.575392 4.7294974 -394.81014 0 1017100 -394.81017 -394.81017 0.5058194 0.22079484 1.1020241 0.19463923 -394.81017 0 1017200 -394.81017 -394.81017 -0.10925822 -0.23660258 -0.3206215 0.22944944 -394.81017 0 1017300 -394.81017 -394.81017 0.0092860471 -0.089875014 0.085183941 0.032549214 -394.81017 0 1017400 -394.81017 -394.81017 -0.027201185 0.020839404 -0.029561394 -0.072881564 -394.81017 0 1017500 -394.81017 -394.81017 -0.0060051208 0.00073278555 0.014958478 -0.033706626 -394.81017 0 1017600 -394.81017 -394.81017 -0.00038715634 0.012905478 0.020159325 -0.034226272 -394.81017 0 1017700 -394.81017 -394.81017 0.010287376 0.018464594 0.0006573544 0.011740181 -394.81017 0 1017800 -394.81017 -394.81017 1.8582158e-05 3.0712247e-05 2.4420598e-05 6.136285e-07 -394.81017 0 1017900 -394.81017 -394.81017 8.1197956e-06 -1.6616711e-05 4.0672247e-05 3.0385135e-07 -394.81017 0 1018000 -394.81017 -394.81017 -1.410183e-07 -1.3118699e-07 -1.5004039e-07 -1.4182752e-07 -394.81017 0 1018076 -394.81017 -394.81017 2.8378241e-08 4.2171753e-08 2.4161148e-08 1.8801822e-08 -394.81017 0 Loop time of 1.85115 on 1 procs for 1170 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.807320231 -394.810168783 -394.810168783 Force two-norm initial, final = 0.441885 6.39255e-11 Force max component initial, final = 0.386291 5.07362e-11 Final line search alpha, max atom move = 1 5.07362e-11 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6201 | 1.6201 | 1.6201 | 0.0 | 87.52 Neigh | 0.03201 | 0.03201 | 0.03201 | 0.0 | 1.73 Comm | 0.050581 | 0.050581 | 0.050581 | 0.0 | 2.73 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.07 Other | | 0.147 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1018076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018076 -394.76172 -394.76172 129.63264 -27.163344 66.507214 349.55404 -394.76172 0 1018100 -394.76449 -394.76449 -25.937863 -13.336417 -21.90469 -42.572481 -394.76449 0 1018200 -394.76469 -394.76469 -0.8171196 -0.57532512 -1.1699676 -0.70606604 -394.76469 0 1018300 -394.7647 -394.7647 1.436349 1.2780638 1.1834985 1.8474846 -394.7647 0 1018400 -394.7647 -394.7647 0.1273993 0.037403184 -0.056698351 0.40149307 -394.7647 0 1018500 -394.7647 -394.7647 0.017444996 0.008722216 0.024927183 0.018685591 -394.7647 0 1018543 -394.7647 -394.7647 -0.070215366 0.0085851705 -0.11566749 -0.10356378 -394.7647 0 Loop time of 0.726478 on 1 procs for 467 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.7617205 -394.764696866 -394.764696866 Force two-norm initial, final = 0.456416 0.000192766 Force max component initial, final = 0.420448 0.000139154 Final line search alpha, max atom move = 1 0.000139154 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54837 | 0.54837 | 0.54837 | 0.0 | 75.48 Neigh | 0.085964 | 0.085964 | 0.085964 | 0.0 | 11.83 Comm | 0.028702 | 0.028702 | 0.028702 | 0.0 | 3.95 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.08 Other | | 0.06279 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 84 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 : 1018543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018543 -394.72645 -394.72645 147.09495 18.134101 51.928124 371.22262 -394.72645 0 1018600 -394.7292 -394.7292 23.103531 104.7821 -7.1010113 -28.370492 -394.7292 0 1018700 -394.72929 -394.72929 -0.023127586 0.21264997 -0.1048329 -0.17719982 -394.72929 0 1018800 -394.72929 -394.72929 -0.26833486 -0.78792331 0.27586816 -0.29294944 -394.72929 0 1018900 -394.72929 -394.72929 -0.14430401 -1.1521738 0.69062561 0.028636173 -394.72929 0 1019000 -394.72929 -394.72929 -0.059297181 -0.066259517 0.0012414535 -0.11287348 -394.72929 0 1019100 -394.72929 -394.72929 -0.0037487844 -0.0033537157 -0.01114134 0.0032487027 -394.72929 0 1019200 -394.72929 -394.72929 -0.0017958734 -0.0054226036 0.00016347367 -0.0001284904 -394.72929 0 1019300 -394.72929 -394.72929 0.0010058041 -0.0022956244 0.003245402 0.0020676348 -394.72929 0 1019400 -394.72929 -394.72929 4.1173545e-06 4.5777461e-06 4.0012707e-06 3.7730466e-06 -394.72929 0 1019500 -394.72929 -394.72929 -2.4950844e-08 -2.5327929e-08 7.0862509e-09 -5.6610854e-08 -394.72929 0 1019534 -394.72929 -394.72929 -9.9820964e-09 -6.2200746e-09 -3.5086285e-08 1.1360071e-08 -394.72929 0 Loop time of 1.45486 on 1 procs for 991 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.72645276 -394.729288091 -394.729288091 Force two-norm initial, final = 0.474915 4.65266e-11 Force max component initial, final = 0.446646 4.22266e-11 Final line search alpha, max atom move = 1 4.22266e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2547 | 1.2547 | 1.2547 | 0.0 | 86.24 Neigh | 0.045434 | 0.045434 | 0.045434 | 0.0 | 3.12 Comm | 0.031974 | 0.031974 | 0.031974 | 0.0 | 2.20 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011382 | 0.0011382 | 0.0011382 | 0.0 | 0.08 Other | | 0.1214 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1019534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019534 -394.70151 -394.70151 149.76118 43.965381 30.865118 374.45304 -394.70151 0 1019600 -394.70382 -394.70382 1.48614 2.2461196 -1.1884886 3.4007889 -394.70382 0 1019700 -394.70388 -394.70388 -0.089895706 -0.14113259 -0.067293312 -0.061261216 -394.70388 0 1019800 -394.70388 -394.70388 0.2039637 0.23679398 0.2121625 0.16293462 -394.70388 0 1019900 -394.70388 -394.70388 0.37812878 0.35839595 0.34332038 0.43267 -394.70388 0 1020000 -394.70388 -394.70388 -0.023427196 0.0033287442 -0.055813817 -0.017796515 -394.70388 0 1020100 -394.70388 -394.70388 -0.0038307333 -0.0063703278 0.0027348136 -0.0078566857 -394.70388 0 1020200 -394.70388 -394.70388 -0.00066258886 -0.0012948898 -0.00054239412 -0.0001504826 -394.70388 0 1020299 -394.70388 -394.70388 0.00038515541 0.00072574277 0.00049132698 -6.1603506e-05 -394.70388 0 Loop time of 1.4747 on 1 procs for 765 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.70151019 -394.7038834 -394.7038834 Force two-norm initial, final = 0.473398 1.07668e-06 Force max component initial, final = 0.450678 8.73778e-07 Final line search alpha, max atom move = 1 8.73778e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2206 | 1.2206 | 1.2206 | 0.0 | 82.77 Neigh | 0.053699 | 0.053699 | 0.053699 | 0.0 | 3.64 Comm | 0.033478 | 0.033478 | 0.033478 | 0.0 | 2.27 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.06 Other | | 0.1658 | | | 11.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 73 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 : 1020299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020299 -394.68569 -394.68569 130.65807 47.509332 5.1019584 339.36291 -394.68569 0 1020300 -394.68575 -394.68575 -113.51859 -153.51919 -170.80706 -16.229502 -394.68575 0 1020400 -394.68731 -394.68731 -3.6438267 -15.123025 3.087411 1.1041337 -394.68731 0 1020500 -394.68733 -394.68733 1.9780356 0.34877318 3.595333 1.9900007 -394.68733 0 1020600 -394.68733 -394.68733 -0.10908568 -0.19718559 0.11701164 -0.2470831 -394.68733 0 1020700 -394.68733 -394.68733 -0.015416938 -0.010949719 -0.023624943 -0.011676153 -394.68733 0 1020800 -394.68733 -394.68733 -0.021268743 0.016769447 -0.035216911 -0.045358766 -394.68733 0 1020900 -394.68733 -394.68733 -0.0029703848 -0.0058910759 0.0014855419 -0.0045056206 -394.68733 0 1021000 -394.68733 -394.68733 -0.00074477439 -0.00090216455 -0.00037945812 -0.0009527005 -394.68733 0 1021100 -394.68733 -394.68733 -4.1909206e-05 -2.4555921e-05 -2.7495891e-05 -7.3675806e-05 -394.68733 0 1021200 -394.68733 -394.68733 -7.3898124e-07 -5.4230828e-07 -6.0502279e-07 -1.0696127e-06 -394.68733 0 1021300 -394.68733 -394.68733 6.7040488e-08 9.3709321e-08 5.0942968e-08 5.6469175e-08 -394.68733 0 1021342 -394.68733 -394.68733 -4.0556711e-09 -4.7031014e-10 4.4416977e-09 -1.6138401e-08 -394.68733 0 Loop time of 2.35016 on 1 procs for 1043 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685694785 -394.687326074 -394.687326074 Force two-norm initial, final = 0.42541 2.22784e-11 Force max component initial, final = 0.408573 1.94284e-11 Final line search alpha, max atom move = 1 1.94284e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0255 | 2.0255 | 2.0255 | 0.0 | 86.19 Neigh | 0.058622 | 0.058622 | 0.058622 | 0.0 | 2.49 Comm | 0.032315 | 0.032315 | 0.032315 | 0.0 | 1.38 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0012469 | 0.0012469 | 0.0012469 | 0.0 | 0.05 Other | | 0.2322 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 66 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 : 1021342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021342 -394.67677 -394.67677 89.739915 31.119431 -19.019996 257.12031 -394.67677 0 1021400 -394.67758 -394.67758 -2.4781653 -4.642801 -1.4561516 -1.3355434 -394.67758 0 1021500 -394.67761 -394.67761 1.3458644 0.65940518 2.5242985 0.85388942 -394.67761 0 1021600 -394.67761 -394.67761 0.30521702 -0.30351942 0.632793 0.58637749 -394.67761 0 1021700 -394.67761 -394.67761 -2.3069413 -2.5556571 -2.1351599 -2.2300069 -394.67761 0 1021800 -394.67761 -394.67761 0.02352483 0.09695871 0.051452236 -0.077836455 -394.67761 0 1021900 -394.67761 -394.67761 0.030056926 0.016778405 -0.23535467 0.30874705 -394.67761 0 1022000 -394.67761 -394.67761 -0.02339711 -0.082303798 -0.01765406 0.029766528 -394.67761 0 1022100 -394.67761 -394.67761 0.010713314 0.013980859 -0.028864763 0.047023845 -394.67761 0 1022200 -394.67761 -394.67761 0.02854953 0.0042091036 0.051984649 0.029454837 -394.67761 0 1022279 -394.67761 -394.67761 -0.014300202 -0.025111829 0.0035997472 -0.021388523 -394.67761 0 Loop time of 1.59459 on 1 procs for 937 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.67677245 -394.677607274 -394.677607274 Force two-norm initial, final = 0.321005 4.07876e-05 Force max component initial, final = 0.309638 3.02463e-05 Final line search alpha, max atom move = 1 3.02463e-05 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3308 | 1.3308 | 1.3308 | 0.0 | 83.46 Neigh | 0.068387 | 0.068387 | 0.068387 | 0.0 | 4.29 Comm | 0.040122 | 0.040122 | 0.040122 | 0.0 | 2.52 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.06 Other | | 0.1541 | | | 9.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1022279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022279 -394.67233 -394.67233 46.280996 18.813757 -32.875848 152.90508 -394.67233 0 1022300 -394.67257 -394.67257 3.90475 7.4558599 -2.0337411 6.2921313 -394.67257 0 1022400 -394.67262 -394.67262 0.37998085 0.47189962 0.49441686 0.17362607 -394.67262 0 1022500 -394.67262 -394.67262 -0.2597867 -0.31616833 -0.29438122 -0.16881056 -394.67262 0 1022600 -394.67262 -394.67262 -0.18934733 -0.4282381 0.18508078 -0.32488467 -394.67262 0 1022700 -394.67262 -394.67262 -0.094635315 -0.040874269 -0.086454759 -0.15657692 -394.67262 0 1022800 -394.67262 -394.67262 -0.0084570362 -0.0051353549 -0.011017467 -0.0092182865 -394.67262 0 1022900 -394.67262 -394.67262 -0.017607459 -0.001351205 -0.051326324 -0.00014484801 -394.67262 0 1023000 -394.67262 -394.67262 -0.0013174701 -0.0019855663 0.0010535184 -0.0030203624 -394.67262 0 1023100 -394.67262 -394.67262 -0.00059958197 -0.00049698034 -0.00064787099 -0.00065389458 -394.67262 0 1023200 -394.67262 -394.67262 -6.6280913e-06 -9.00652e-06 -2.3941037e-06 -8.4836502e-06 -394.67262 0 1023300 -394.67262 -394.67262 -2.1854946e-08 -3.4179236e-08 -2.1175449e-08 -1.0210152e-08 -394.67262 0 1023400 -394.67262 -394.67262 -2.4933164e-09 -3.9759635e-09 -1.0781172e-09 -2.4258686e-09 -394.67262 0 1023461 -394.67262 -394.67262 -5.188473e-10 -6.7720801e-10 -8.6829027e-10 -1.1043629e-11 -394.67262 0 Loop time of 1.80641 on 1 procs for 1182 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672333032 -394.672616315 -394.672616315 Force two-norm initial, final = 0.194212 1.61957e-12 Force max component initial, final = 0.184168 1.04599e-12 Final line search alpha, max atom move = 1 1.04599e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5903 | 1.5903 | 1.5903 | 0.0 | 88.04 Neigh | 0.020127 | 0.020127 | 0.020127 | 0.0 | 1.11 Comm | 0.043443 | 0.043443 | 0.043443 | 0.0 | 2.40 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.06 Other | | 0.1511 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1023461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023461 -394.67101 -394.67101 13.672725 25.097034 -34.3649 50.28604 -394.67101 0 1023500 -394.67104 -394.67104 -0.034652359 -0.55886712 0.90163806 -0.44672802 -394.67104 0 1023600 -394.67105 -394.67105 0.55963575 0.063975097 1.1900652 0.42486698 -394.67105 0 1023700 -394.67105 -394.67105 -0.24319279 -0.049329015 0.15680747 -0.83705683 -394.67105 0 1023800 -394.67105 -394.67105 -0.41690892 -0.52241745 0.00025241882 -0.72856173 -394.67105 0 1023900 -394.67105 -394.67105 -0.18176602 -0.071666498 -0.30799639 -0.16563518 -394.67105 0 1024000 -394.67105 -394.67105 0.053783025 0.057509525 0.28437595 -0.1805364 -394.67105 0 1024100 -394.67105 -394.67105 0.0049658806 0.0036997294 0.0065584076 0.0046395048 -394.67105 0 1024185 -394.67105 -394.67105 -0.00011501568 0.00054508998 -0.001202863 0.00031272601 -394.67105 0 Loop time of 1.31854 on 1 procs for 724 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.671007897 -394.671046928 -394.671046928 Force two-norm initial, final = 0.0806786 1.64006e-06 Force max component initial, final = 0.0605731 1.44906e-06 Final line search alpha, max atom move = 1 1.44906e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 87.95 Neigh | 0.025703 | 0.025703 | 0.025703 | 0.0 | 1.95 Comm | 0.033839 | 0.033839 | 0.033839 | 0.0 | 2.57 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.05 Other | | 0.09843 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1024185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024185 -394.67261 -394.67261 -11.919364 42.90487 -28.948294 -49.71467 -394.67261 0 1024200 -394.67264 -394.67264 0.7031842 -1.8387007 1.0936843 2.8545691 -394.67264 0 1024300 -394.67265 -394.67265 0.21626829 0.17449596 0.33664568 0.13766323 -394.67265 0 1024400 -394.67265 -394.67265 0.11114804 0.00048925487 0.11263429 0.22032058 -394.67265 0 1024500 -394.67265 -394.67265 0.03703292 0.07595211 0.02858312 0.0065635305 -394.67265 0 1024600 -394.67265 -394.67265 0.00074138744 -0.0060256364 0.00085641319 0.0073933855 -394.67265 0 1024700 -394.67265 -394.67265 0.00046208375 0.00037188662 0.00049623193 0.00051813271 -394.67265 0 1024800 -394.67265 -394.67265 -4.6209709e-06 -3.3935763e-05 -7.0866297e-06 2.715948e-05 -394.67265 0 1024900 -394.67265 -394.67265 -5.1672835e-09 -2.1869355e-07 -4.6847004e-08 2.500387e-07 -394.67265 0 1025000 -394.67265 -394.67265 -4.8618346e-09 -1.0649509e-08 -3.7261598e-09 -2.0983478e-10 -394.67265 0 Loop time of 1.03416 on 1 procs for 815 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672605968 -394.672651631 -394.672651631 Force two-norm initial, final = 0.0878819 1.89082e-11 Force max component initial, final = 0.0598864 1.28271e-11 Final line search alpha, max atom move = 1 1.28271e-11 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93594 | 0.93594 | 0.93594 | 0.0 | 90.50 Neigh | 0.0086215 | 0.0086215 | 0.0086215 | 0.0 | 0.83 Comm | 0.021196 | 0.021196 | 0.021196 | 0.0 | 2.05 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00089097 | 0.00089097 | 0.00089097 | 0.0 | 0.09 Other | | 0.06734 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1025000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025000 -394.67789 -394.67789 -47.213313 44.208899 -29.421817 -156.42702 -394.67789 0 1025100 -394.6782 -394.6782 -0.84463066 0.41261364 -2.3346266 -0.61187906 -394.6782 0 1025200 -394.67821 -394.67821 0.12620437 -0.38911375 0.42717458 0.34055226 -394.67821 0 1025300 -394.67821 -394.67821 0.027388494 0.12062367 0.010098288 -0.048556479 -394.67821 0 1025400 -394.67821 -394.67821 0.0011790976 -0.08983502 0.016016471 0.077355842 -394.67821 0 1025481 -394.67821 -394.67821 0.0041653577 0.0033665755 0.0026232833 0.0065062144 -394.67821 0 Loop time of 0.874769 on 1 procs for 481 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.677886451 -394.678206456 -394.678206456 Force two-norm initial, final = 0.203347 1.25142e-05 Force max component initial, final = 0.188427 7.83777e-06 Final line search alpha, max atom move = 1 7.83777e-06 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7362 | 0.7362 | 0.7362 | 0.0 | 84.16 Neigh | 0.034042 | 0.034042 | 0.034042 | 0.0 | 3.89 Comm | 0.013497 | 0.013497 | 0.013497 | 0.0 | 1.54 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.05 Other | | 0.0905 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 1025481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025481 -394.68868 -394.68868 -95.991933 22.537098 -40.331702 -270.1812 -394.68868 0 1025500 -394.68949 -394.68949 13.280131 17.220476 9.4883898 13.131527 -394.68949 0 1025600 -394.68963 -394.68963 -1.0983265 -5.5284353 -2.0033725 4.2368282 -394.68963 0 1025700 -394.68963 -394.68963 0.20077869 0.37152499 0.096715305 0.13409578 -394.68963 0 1025800 -394.68963 -394.68963 -0.060680051 -0.10922523 -0.033108149 -0.039706775 -394.68963 0 1025900 -394.68963 -394.68963 0.030251089 0.031289283 0.029732413 0.029731572 -394.68963 0 1026000 -394.68963 -394.68963 0.0090613802 -0.0023722403 0.0055220107 0.02403437 -394.68963 0 1026100 -394.68963 -394.68963 0.00098501828 0.0015607666 0.00085089643 0.00054339181 -394.68963 0 1026200 -394.68963 -394.68963 2.8461025e-05 -5.4960142e-05 9.7433066e-05 4.2910151e-05 -394.68963 0 1026300 -394.68963 -394.68963 5.6444072e-08 7.9451135e-08 4.1680668e-08 4.8200412e-08 -394.68963 0 1026400 -394.68963 -394.68963 6.5404792e-09 -2.5465129e-09 2.2546994e-08 -3.7904331e-10 -394.68963 0 1026490 -394.68963 -394.68963 -1.2330082e-09 -4.3871026e-10 -2.1558487e-09 -1.1044658e-09 -394.68963 0 Loop time of 1.47592 on 1 procs for 1009 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.68867626 -394.689633363 -394.689633363 Force two-norm initial, final = 0.337691 3.09871e-12 Force max component initial, final = 0.325421 2.5961e-12 Final line search alpha, max atom move = 1 2.5961e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2341 | 1.2341 | 1.2341 | 0.0 | 83.61 Neigh | 0.053066 | 0.053066 | 0.053066 | 0.0 | 3.60 Comm | 0.04057 | 0.04057 | 0.04057 | 0.0 | 2.75 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.01 Modify | 0.0010893 | 0.0010893 | 0.0010893 | 0.0 | 0.07 Other | | 0.1469 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1026490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026490 -394.70795 -394.70795 -151.91773 -13.979761 -59.614701 -382.15873 -394.70795 0 1026500 -394.70936 -394.70936 28.949805 117.50879 -212.49054 181.83116 -394.70936 0 1026600 -394.70991 -394.70991 -14.543129 -4.3907442 -25.410151 -13.828492 -394.70991 0 1026700 -394.70994 -394.70994 -0.19803755 -0.16047871 -0.23511303 -0.19852092 -394.70994 0 1026800 -394.70994 -394.70994 0.11243807 0.34514562 -0.026407088 0.01857569 -394.70994 0 1026900 -394.70994 -394.70994 -0.18936357 0.14565121 -0.54316989 -0.17057204 -394.70994 0 1027000 -394.70994 -394.70994 0.0082434841 0.021054253 0.0033510116 0.00032518766 -394.70994 0 1027100 -394.70994 -394.70994 0.0051696569 0.0012364591 0.012939051 0.0013334608 -394.70994 0 1027200 -394.70994 -394.70994 -5.2266708e-06 1.5594496e-05 -0.00019505881 0.0001637843 -394.70994 0 1027300 -394.70994 -394.70994 1.3096178e-07 -1.5800243e-07 5.2724297e-07 2.3644797e-08 -394.70994 0 1027400 -394.70994 -394.70994 -3.279382e-08 -4.5518138e-08 -6.7018286e-09 -4.6161493e-08 -394.70994 0 1027410 -394.70994 -394.70994 3.2792548e-08 -4.2988716e-08 8.1854119e-08 5.951224e-08 -394.70994 0 Loop time of 1.27934 on 1 procs for 920 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.7079461 -394.709941301 -394.709941301 Force two-norm initial, final = 0.477085 1.33978e-10 Force max component initial, final = 0.460201 9.85368e-11 Final line search alpha, max atom move = 1 9.85368e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1189 | 1.1189 | 1.1189 | 0.0 | 87.46 Neigh | 0.026806 | 0.026806 | 0.026806 | 0.0 | 2.10 Comm | 0.038141 | 0.038141 | 0.038141 | 0.0 | 2.98 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00092316 | 0.00092316 | 0.00092316 | 0.0 | 0.07 Other | | 0.09433 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1027410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027410 -394.73944 -394.73944 -199.05121 -41.573018 -79.839283 -475.74133 -394.73944 0 1027500 -394.74261 -394.74261 4.1800364 3.4756973 12.938419 -3.8740073 -394.74261 0 1027600 -394.74265 -394.74265 0.38199975 0.87774324 0.6446023 -0.37634631 -394.74265 0 1027700 -394.74265 -394.74265 0.059963304 0.054120895 0.15858684 -0.032817821 -394.74265 0 1027800 -394.74265 -394.74265 -0.048799578 -0.057180741 -0.051176506 -0.038041486 -394.74265 0 1027900 -394.74265 -394.74265 0.0023231228 -0.00045143609 0.0039352116 0.0034855928 -394.74265 0 1028000 -394.74265 -394.74265 0.00097460227 0.00045843977 0.0010891373 0.0013762298 -394.74265 0 1028100 -394.74265 -394.74265 0.00015622292 0.00025322166 0.00012336443 9.2082658e-05 -394.74265 0 1028200 -394.74265 -394.74265 8.9227661e-08 9.2993215e-08 9.0174828e-08 8.4514941e-08 -394.74265 0 1028275 -394.74265 -394.74265 3.9473512e-09 3.5870241e-09 3.7992841e-09 4.4557452e-09 -394.74265 0 Loop time of 1.06659 on 1 procs for 865 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739436196 -394.742650714 -394.742650714 Force two-norm initial, final = 0.59746 1.10941e-11 Force max component initial, final = 0.572714 5.36438e-12 Final line search alpha, max atom move = 1 5.36438e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90738 | 0.90738 | 0.90738 | 0.0 | 85.07 Neigh | 0.039598 | 0.039598 | 0.039598 | 0.0 | 3.71 Comm | 0.025707 | 0.025707 | 0.025707 | 0.0 | 2.41 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.02 Modify | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.08 Other | | 0.09284 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1028275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028275 -394.78639 -394.78639 -224.22847 -44.530496 -93.818701 -534.3362 -394.78639 0 1028300 -394.79011 -394.79011 32.363075 41.311486 39.345083 16.432655 -394.79011 0 1028400 -394.7905 -394.7905 3.2194159 1.7655673 6.6595097 1.2331706 -394.7905 0 1028500 -394.79052 -394.79052 -0.99908945 -2.2059857 -0.91347731 0.12219463 -394.79052 0 1028600 -394.79052 -394.79052 0.12614035 0.14958001 -0.085612821 0.31445386 -394.79052 0 1028700 -394.79052 -394.79052 0.021769169 -0.052610973 -0.011180416 0.1290989 -394.79052 0 1028800 -394.79052 -394.79052 -0.0057133028 -0.010220123 -0.012635852 0.0057160656 -394.79052 0 1028900 -394.79052 -394.79052 -0.0078227389 -0.0095998419 -0.015034658 0.0011662835 -394.79052 0 1029000 -394.79052 -394.79052 -0.018753705 -0.020592015 -0.013827545 -0.021841554 -394.79052 0 1029100 -394.79052 -394.79052 -0.013637758 -0.018425751 -0.0033156145 -0.019171908 -394.79052 0 1029200 -394.79052 -394.79052 -0.0002358777 -5.197478e-05 -0.00030241583 -0.00035324248 -394.79052 0 1029300 -394.79052 -394.79052 -1.6556822e-06 -1.6300058e-05 4.5724151e-07 1.087577e-05 -394.79052 0 1029400 -394.79052 -394.79052 2.1010926e-08 1.1201491e-07 1.7276813e-07 -2.2175027e-07 -394.79052 0 1029500 -394.79052 -394.79052 1.6293609e-08 4.2507268e-08 -1.0795062e-08 1.7168622e-08 -394.79052 0 1029572 -394.79052 -394.79052 -4.0693063e-10 1.7867884e-09 -4.7102956e-10 -2.5365507e-09 -394.79052 0 Loop time of 1.8183 on 1 procs for 1297 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.786390076 -394.790518595 -394.790518595 Force two-norm initial, final = 0.67298 5.10468e-12 Force max component initial, final = 0.64299 3.05256e-12 Final line search alpha, max atom move = 1 3.05256e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6202 | 1.6202 | 1.6202 | 0.0 | 89.11 Neigh | 0.034248 | 0.034248 | 0.034248 | 0.0 | 1.88 Comm | 0.04935 | 0.04935 | 0.04935 | 0.0 | 2.71 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.08 Other | | 0.1129 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 76 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 : 1029572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029572 -394.84964 -394.84964 -219.89977 -13.310788 -98.083746 -548.30478 -394.84964 0 1029600 -394.85361 -394.85361 -37.589811 -39.003462 1.0394182 -74.80539 -394.85361 0 1029700 -394.854 -394.854 0.15269508 0.52592771 0.5811251 -0.64896756 -394.854 0 1029800 -394.85401 -394.85401 -1.373053 -1.820365 -0.69980105 -1.5989929 -394.85401 0 1029900 -394.85401 -394.85401 -0.022346094 0.0060772 -0.019528069 -0.053587412 -394.85401 0 1030000 -394.85401 -394.85401 0.38713538 -0.20165522 0.23101407 1.1320473 -394.85401 0 1030025 -394.85401 -394.85401 -0.019816468 -0.032701495 -0.021912668 -0.0048352417 -394.85401 0 Loop time of 0.878203 on 1 procs for 453 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.849637518 -394.854010386 -394.854010386 Force two-norm initial, final = 0.69071 6.24868e-05 Force max component initial, final = 0.659505 3.93138e-05 Final line search alpha, max atom move = 1 3.93138e-05 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71708 | 0.71708 | 0.71708 | 0.0 | 81.65 Neigh | 0.090021 | 0.090021 | 0.090021 | 0.0 | 10.25 Comm | 0.018857 | 0.018857 | 0.018857 | 0.0 | 2.15 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.05 Other | | 0.05172 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1030025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030025 -394.92671 -394.92671 -189.36246 57.736224 -97.304679 -528.51893 -394.92671 0 1030100 -394.93071 -394.93071 9.2631855 12.078714 0.065231453 15.645611 -394.93071 0 1030200 -394.93078 -394.93078 -14.829899 -9.2585085 -18.444875 -16.786312 -394.93078 0 1030300 -394.93079 -394.93079 0.66924233 0.88981122 0.72146806 0.39644772 -394.93079 0 1030400 -394.93079 -394.93079 0.35436727 -0.10279767 0.55139042 0.61450906 -394.93079 0 1030500 -394.93079 -394.93079 0.070450097 -0.0040052839 0.10562335 0.10973223 -394.93079 0 1030600 -394.93079 -394.93079 0.046795558 0.043326124 0.061602703 0.035457846 -394.93079 0 1030700 -394.93079 -394.93079 0.097637061 0.15167635 0.094647265 0.046587564 -394.93079 0 1030757 -394.93079 -394.93079 -0.005060239 -0.0060826444 -0.0041743248 -0.0049237477 -394.93079 0 Loop time of 0.732995 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 = -394.926710212 -394.930788365 -394.930788365 Force two-norm initial, final = 0.671439 1.20142e-05 Force max component initial, final = 0.635445 7.30938e-06 Final line search alpha, max atom move = 1 7.30938e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62317 | 0.62317 | 0.62317 | 0.0 | 85.02 Neigh | 0.030894 | 0.030894 | 0.030894 | 0.0 | 4.21 Comm | 0.020512 | 0.020512 | 0.020512 | 0.0 | 2.80 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.09 Other | | 0.0576 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1030757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030757 -395.01229 -395.01229 -141.31546 171.15888 -100.03346 -495.07181 -395.01229 0 1030800 -395.01581 -395.01581 -9.5291068 13.295717 58.564526 -100.44756 -395.01581 0 1030900 -395.01597 -395.01597 0.22049437 -2.0920396 -3.0673997 5.8209225 -395.01597 0 1031000 -395.01597 -395.01597 0.91750176 0.99626555 0.87687261 0.87936712 -395.01597 0 1031100 -395.01597 -395.01597 0.29310523 0.38421655 0.52466344 -0.029564282 -395.01597 0 1031200 -395.01597 -395.01597 0.088262631 0.12848974 0.058079754 0.078218401 -395.01597 0 1031300 -395.01597 -395.01597 -0.017188305 -0.0020549837 -0.016625535 -0.032884398 -395.01597 0 1031324 -395.01597 -395.01597 0.0098496114 0.033907592 0.010299969 -0.014658727 -395.01597 0 Loop time of 1.07163 on 1 procs for 567 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.012290036 -395.015968287 -395.015968287 Force two-norm initial, final = 0.661521 4.94263e-05 Force max component initial, final = 0.595033 4.07289e-05 Final line search alpha, max atom move = 1 4.07289e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93622 | 0.93622 | 0.93622 | 0.0 | 87.36 Neigh | 0.031218 | 0.031218 | 0.031218 | 0.0 | 2.91 Comm | 0.026421 | 0.026421 | 0.026421 | 0.0 | 2.47 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.06 Other | | 0.07705 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1031324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031324 -395.10046 -395.10046 -148.61911 190.60697 -115.65824 -520.80608 -395.10046 0 1031400 -395.10461 -395.10461 4.6391547 29.933746 18.460269 -34.476551 -395.10461 0 1031500 -395.10475 -395.10475 0.13437411 0.54936166 0.52052415 -0.66676348 -395.10475 0 1031600 -395.10475 -395.10475 -1.5266862 -1.2106888 -0.99069834 -2.3786715 -395.10475 0 1031700 -395.10475 -395.10475 0.53035724 0.34256491 0.41500255 0.83350426 -395.10475 0 1031800 -395.10475 -395.10475 -0.10579832 -0.36967489 0.37165731 -0.31937739 -395.10475 0 1031900 -395.10475 -395.10475 -0.026197121 -0.020082779 -0.045692357 -0.012816228 -395.10475 0 1032000 -395.10475 -395.10475 -0.0029463733 -0.0050146344 0.0011064314 -0.0049309168 -395.10475 0 1032100 -395.10475 -395.10475 0.0048353971 0.0054584306 0.0040412968 0.0050064639 -395.10475 0 1032200 -395.10475 -395.10475 3.6742823e-05 3.7693571e-05 3.5355016e-05 3.7179881e-05 -395.10475 0 1032300 -395.10475 -395.10475 3.468518e-07 3.2664208e-07 4.0295887e-07 3.1095445e-07 -395.10475 0 1032400 -395.10475 -395.10475 -7.5706311e-09 -1.0899735e-08 -1.0639146e-08 -1.1730124e-09 -395.10475 0 1032416 -395.10475 -395.10475 1.2284863e-09 2.590546e-09 -3.7701156e-10 1.4719245e-09 -395.10475 0 Loop time of 1.55311 on 1 procs for 1092 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100460634 -395.104748826 -395.104748826 Force two-norm initial, final = 0.702999 5.64576e-12 Force max component initial, final = 0.625815 3.11075e-12 Final line search alpha, max atom move = 1 3.11075e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2755 | 1.2755 | 1.2755 | 0.0 | 82.13 Neigh | 0.11194 | 0.11194 | 0.11194 | 0.0 | 7.21 Comm | 0.062245 | 0.062245 | 0.062245 | 0.0 | 4.01 Output | 0.004601 | 0.004601 | 0.004601 | 0.0 | 0.30 Modify | 0.0010402 | 0.0010402 | 0.0010402 | 0.0 | 0.07 Other | | 0.09775 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1032416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032416 -395.1903 -395.1903 -224.03016 17.798251 -121.3915 -568.49723 -395.1903 0 1032500 -395.195 -395.195 -3.877614 -1.3265906 -5.0073656 -5.2988859 -395.195 0 1032600 -395.19504 -395.19504 -1.9476956 -1.4128398 -0.6445989 -3.785648 -395.19504 0 1032700 -395.19504 -395.19504 -0.78285527 -0.8040382 -1.2548646 -0.28966306 -395.19504 0 1032800 -395.19505 -395.19505 -0.24468572 -0.68429991 -0.32386626 0.27410902 -395.19505 0 1032900 -395.19505 -395.19505 0.2599161 -0.07757476 0.26366455 0.59365851 -395.19505 0 1033000 -395.19505 -395.19505 -0.01871885 -0.00019615982 -0.032142161 -0.023818228 -395.19505 0 1033100 -395.19505 -395.19505 -0.013643255 -0.017304573 -0.026572182 0.0029469891 -395.19505 0 1033200 -395.19505 -395.19505 0.0094760985 0.018588621 0.013191678 -0.0033520032 -395.19505 0 1033300 -395.19505 -395.19505 0.014440386 0.03737484 0.0042116735 0.0017346449 -395.19505 0 1033352 -395.19505 -395.19505 0.0056264514 -0.0029109347 0.007490376 0.012299913 -395.19505 0 Loop time of 1.05004 on 1 procs for 936 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.190296339 -395.195046334 -395.195046334 Force two-norm initial, final = 0.724569 1.91351e-05 Force max component initial, final = 0.682955 1.47796e-05 Final line search alpha, max atom move = 1 1.47796e-05 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90702 | 0.90702 | 0.90702 | 0.0 | 86.38 Neigh | 0.041373 | 0.041373 | 0.041373 | 0.0 | 3.94 Comm | 0.027098 | 0.027098 | 0.027098 | 0.0 | 2.58 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.08 Other | | 0.0735 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033352 -395.27785 -395.27785 -308.27227 -210.36909 -120.63805 -593.80967 -395.27785 0 1033400 -395.28252 -395.28252 39.493657 26.744267 4.5483283 87.188375 -395.28252 0 1033500 -395.28273 -395.28273 -0.59569783 -0.10350203 -1.4984529 -0.18513857 -395.28273 0 1033600 -395.28274 -395.28274 -0.071819175 -0.16573602 -0.026569953 -0.023151548 -395.28274 0 1033700 -395.28274 -395.28274 0.029152107 0.013566104 0.03039256 0.043497656 -395.28274 0 1033800 -395.28274 -395.28274 0.023828513 0.065795182 0.054283129 -0.048592771 -395.28274 0 1033900 -395.28274 -395.28274 0.011535512 0.034802544 0.00048234766 -0.0006783573 -395.28274 0 1034000 -395.28274 -395.28274 0.0093992116 0.01577335 0.010951604 0.00147268 -395.28274 0 1034100 -395.28274 -395.28274 0.00077484924 0.00077394993 0.0036520334 -0.0021014356 -395.28274 0 1034200 -395.28274 -395.28274 0.00014829786 0.00096491467 -0.0006320856 0.00011206451 -395.28274 0 1034300 -395.28274 -395.28274 0.00012692939 -0.00027868984 0.00060908881 5.0389193e-05 -395.28274 0 1034400 -395.28274 -395.28274 7.603261e-05 0.0001447781 0.00010487977 -2.1560033e-05 -395.28274 0 1034500 -395.28274 -395.28274 -7.2631601e-08 -1.030125e-07 8.8989649e-08 -2.0387196e-07 -395.28274 0 1034600 -395.28274 -395.28274 1.0298746e-09 -2.5074469e-09 7.873979e-10 4.8096729e-09 -395.28274 0 1034601 -395.28274 -395.28274 -3.5477456e-09 -2.8692162e-09 -3.2300778e-09 -4.5439429e-09 -395.28274 0 Loop time of 1.47063 on 1 procs for 1249 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.277845867 -395.28273775 -395.28273775 Force two-norm initial, final = 0.795624 9.12765e-12 Force max component initial, final = 0.71314 5.45757e-12 Final line search alpha, max atom move = 1 5.45757e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3009 | 1.3009 | 1.3009 | 0.0 | 88.46 Neigh | 0.039509 | 0.039509 | 0.039509 | 0.0 | 2.69 Comm | 0.0333 | 0.0333 | 0.0333 | 0.0 | 2.26 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.02 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.08 Other | | 0.09545 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1034601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034601 -395.3573 -395.3573 -351.29557 -386.55427 -100.73096 -566.60148 -395.3573 0 1034700 -395.36139 -395.36139 9.6231702 12.944856 21.833845 -5.9091903 -395.36139 0 1034800 -395.36142 -395.36142 -0.24341928 0.77392585 -1.0427409 -0.46144281 -395.36142 0 1034900 -395.36142 -395.36142 0.37975245 0.068472088 0.98958889 0.081196388 -395.36142 0 1035000 -395.36142 -395.36142 -0.12369229 -0.21045488 -0.32748102 0.16685903 -395.36142 0 1035100 -395.36142 -395.36142 -0.11635004 -0.036996353 -0.14303647 -0.16901731 -395.36142 0 1035200 -395.36142 -395.36142 0.1786613 0.26266912 0.2472684 0.026046373 -395.36142 0 1035300 -395.36142 -395.36142 0.31944022 0.42117818 0.16677716 0.37036531 -395.36142 0 1035400 -395.36142 -395.36142 -0.078542429 -0.097768828 -0.0517194 -0.086139059 -395.36142 0 1035500 -395.36142 -395.36142 0.007549202 -0.0023094933 0.014854716 0.010102383 -395.36142 0 1035600 -395.36142 -395.36142 -0.0017682585 -0.0023272797 -0.0013622891 -0.0016152067 -395.36142 0 1035637 -395.36142 -395.36142 -0.00017107673 -8.0139289e-05 -0.00011745299 -0.00031563792 -395.36142 0 Loop time of 0.992249 on 1 procs for 1036 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 = -395.357303024 -395.361424691 -395.361424691 Force two-norm initial, final = 0.852903 4.54434e-07 Force max component initial, final = 0.680194 3.7891e-07 Final line search alpha, max atom move = 1 3.7891e-07 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85749 | 0.85749 | 0.85749 | 0.0 | 86.42 Neigh | 0.026803 | 0.026803 | 0.026803 | 0.0 | 2.70 Comm | 0.027072 | 0.027072 | 0.027072 | 0.0 | 2.73 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00099039 | 0.00099039 | 0.00099039 | 0.0 | 0.10 Other | | 0.0797 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035637 -395.42 -395.42 -324.73914 -445.87333 -61.654986 -466.68911 -395.42 0 1035700 -395.42261 -395.42261 -3.5955702 -19.452328 7.5743451 1.091272 -395.42261 0 1035800 -395.42269 -395.42269 -0.52457081 -0.36428591 -0.80969486 -0.39973167 -395.42269 0 1035900 -395.42269 -395.42269 0.12947998 0.094146277 0.10671653 0.18757712 -395.42269 0 1036000 -395.42269 -395.42269 -0.019635239 -0.031499379 -0.11499548 0.087589144 -395.42269 0 1036100 -395.42269 -395.42269 -0.025720495 -0.019624439 0.018374144 -0.075911189 -395.42269 0 1036200 -395.42269 -395.42269 -0.0014992631 -0.0094078685 -0.010739406 0.015649486 -395.42269 0 1036300 -395.42269 -395.42269 0.0034276161 -0.0053288812 0.015912249 -0.00030051922 -395.42269 0 1036400 -395.42269 -395.42269 -0.0065052702 -0.0059914063 -0.018313943 0.0047895388 -395.42269 0 1036500 -395.42269 -395.42269 -0.0012944771 0.0089065314 -0.0051120251 -0.0076779376 -395.42269 0 1036600 -395.42269 -395.42269 -0.0016296835 -0.0011575083 -0.0015929934 -0.0021385489 -395.42269 0 1036700 -395.42269 -395.42269 0.00030417516 0.00032260575 0.00027710254 0.00031281718 -395.42269 0 1036800 -395.42269 -395.42269 -6.014177e-05 -8.9035172e-05 -4.5449905e-05 -4.5940232e-05 -395.42269 0 1036838 -395.42269 -395.42269 1.1996182e-07 -1.9074916e-06 -4.0653106e-06 6.3326876e-06 -395.42269 0 Loop time of 1.69077 on 1 procs for 1201 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.420001528 -395.422694135 -395.422694135 Force two-norm initial, final = 0.792094 9.35182e-09 Force max component initial, final = 0.560015 7.5985e-09 Final line search alpha, max atom move = 1 7.5985e-09 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4521 | 1.4521 | 1.4521 | 0.0 | 85.88 Neigh | 0.051593 | 0.051593 | 0.051593 | 0.0 | 3.05 Comm | 0.073202 | 0.073202 | 0.073202 | 0.0 | 4.33 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011334 | 0.0011334 | 0.0011334 | 0.0 | 0.07 Other | | 0.1125 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 120 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 : 1036838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036838 -395.4603 -395.4603 -234.13571 -373.00987 -15.884545 -313.51272 -395.4603 0 1036900 -395.46145 -395.46145 -26.0227 -27.877541 -33.685763 -16.504795 -395.46145 0 1037000 -395.4615 -395.4615 0.6064272 0.81820573 0.50989302 0.49118284 -395.4615 0 1037100 -395.4615 -395.4615 0.16358424 0.11972091 0.084741297 0.28629052 -395.4615 0 1037200 -395.4615 -395.4615 -0.0059143841 -0.051501477 0.046125964 -0.01236764 -395.4615 0 1037300 -395.4615 -395.4615 0.013237428 0.014665929 0.04126567 -0.016219315 -395.4615 0 1037400 -395.4615 -395.4615 0.024890255 0.012311667 0.047294004 0.015065095 -395.4615 0 1037500 -395.4615 -395.4615 0.038723129 0.021750392 0.067238639 0.027180356 -395.4615 0 1037563 -395.4615 -395.4615 0.084293514 0.09804479 0.0729362 0.081899552 -395.4615 0 Loop time of 1.45021 on 1 procs for 725 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.460303836 -395.461502323 -395.461502323 Force two-norm initial, final = 0.592293 0.000176637 Force max component initial, final = 0.447431 0.000117613 Final line search alpha, max atom move = 1 0.000117613 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2764 | 1.2764 | 1.2764 | 0.0 | 88.01 Neigh | 0.063035 | 0.063035 | 0.063035 | 0.0 | 4.35 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 1.37 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.05 Other | | 0.09011 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 59 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 : 1037563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037563 -395.47721 -395.47721 -92.390178 -203.95592 38.624273 -111.83888 -395.47721 0 1037600 -395.47739 -395.47739 -1.2390823 -3.3209194 0.33687514 -0.73320269 -395.47739 0 1037700 -395.47741 -395.47741 1.3395614 -0.17850763 2.8625335 1.3346584 -395.47741 0 1037800 -395.47741 -395.47741 -0.16644482 -0.37700262 -0.012689076 -0.10964276 -395.47741 0 1037900 -395.47741 -395.47741 -0.02791247 -0.2488849 0.014381879 0.15076561 -395.47741 0 1038000 -395.47741 -395.47741 -0.1072454 -0.054454569 -0.088216182 -0.17906544 -395.47741 0 1038100 -395.47741 -395.47741 -0.00064939786 -0.0058121455 0.001441509 0.0024224429 -395.47741 0 1038200 -395.47741 -395.47741 6.9140836e-05 -0.0035332269 0.005998889 -0.0022582396 -395.47741 0 1038300 -395.47741 -395.47741 -0.0013302756 -0.0015361773 -0.0014473718 -0.0010072776 -395.47741 0 1038400 -395.47741 -395.47741 -9.7176401e-05 -0.0001078726 -4.2853188e-05 -0.00014080342 -395.47741 0 1038500 -395.47741 -395.47741 -1.1488761e-05 -8.9489149e-06 -1.4153304e-05 -1.1364064e-05 -395.47741 0 1038600 -395.47741 -395.47741 -1.8313864e-08 5.1664822e-09 -7.2417524e-08 1.2309449e-08 -395.47741 0 1038670 -395.47741 -395.47741 -2.8801131e-09 -5.1538394e-09 -1.041941e-10 -3.3823058e-09 -395.47741 0 Loop time of 1.58196 on 1 procs for 1107 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.477212466 -395.47740667 -395.47740667 Force two-norm initial, final = 0.284649 8.07086e-12 Force max component initial, final = 0.244576 6.18099e-12 Final line search alpha, max atom move = 1 6.18099e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3731 | 1.3731 | 1.3731 | 0.0 | 86.80 Neigh | 0.020627 | 0.020627 | 0.020627 | 0.0 | 1.30 Comm | 0.073291 | 0.073291 | 0.073291 | 0.0 | 4.63 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0011251 | 0.0011251 | 0.0011251 | 0.0 | 0.07 Other | | 0.1135 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1038670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038670 -395.47178 -395.47178 58.138292 -13.88647 99.987122 88.314225 -395.47178 0 1038700 -395.47191 -395.47191 4.8333888 5.2270084 4.4643364 4.8088215 -395.47191 0 1038800 -395.47192 -395.47192 -1.1225973 -2.7741302 0.31390718 -0.90756891 -395.47192 0 1038900 -395.47192 -395.47192 -1.287774 -1.631211 -2.0051962 -0.22691482 -395.47192 0 1039000 -395.47192 -395.47192 0.22621562 0.5024762 0.49496042 -0.31878976 -395.47192 0 1039100 -395.47192 -395.47192 -0.050635495 -0.066370511 -0.061902706 -0.023633268 -395.47192 0 1039200 -395.47192 -395.47192 -0.050046389 -0.06092323 -0.051784235 -0.037431704 -395.47192 0 1039300 -395.47192 -395.47192 0.0088899394 0.0055650805 0.0098570615 0.011247676 -395.47192 0 1039400 -395.47192 -395.47192 6.8921168e-06 -0.00021889244 0.00030927256 -6.9703767e-05 -395.47192 0 1039500 -395.47192 -395.47192 3.4163313e-08 4.1969156e-08 4.7125325e-08 1.3395457e-08 -395.47192 0 1039600 -395.47192 -395.47192 5.7227836e-11 1.3226034e-09 -6.7325842e-10 -4.7766144e-10 -395.47192 0 1039697 -395.47192 -395.47192 3.6968766e-10 6.0141094e-10 3.166643e-10 1.9098773e-10 -395.47192 0 Loop time of 1.36473 on 1 procs for 1027 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.471777505 -395.471920133 -395.471920133 Force two-norm initial, final = 0.164332 1.23823e-12 Force max component initial, final = 0.119886 7.21214e-13 Final line search alpha, max atom move = 1 7.21214e-13 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1716 | 1.1716 | 1.1716 | 0.0 | 85.85 Neigh | 0.015257 | 0.015257 | 0.015257 | 0.0 | 1.12 Comm | 0.026139 | 0.026139 | 0.026139 | 0.0 | 1.92 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.02 Modify | 0.00098252 | 0.00098252 | 0.00098252 | 0.0 | 0.07 Other | | 0.1506 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1039697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039697 -395.44511 -395.44511 174.02396 125.08197 167.40292 229.58698 -395.44511 0 1039700 -395.44516 -395.44516 90.703781 114.2199 91.738565 66.152881 -395.44516 0 1039800 -395.44562 -395.44562 -0.35867365 -0.33759486 -0.12127777 -0.61714832 -395.44562 0 1039900 -395.44563 -395.44563 -0.3565008 -0.58737314 -0.85125217 0.36912289 -395.44563 0 1040000 -395.44563 -395.44563 -0.76750939 -0.64851278 -1.050124 -0.60389136 -395.44563 0 1040100 -395.44563 -395.44563 0.069517911 0.040558332 0.017927294 0.15006811 -395.44563 0 1040200 -395.44563 -395.44563 0.02037389 -0.0051413957 0.02848976 0.037773306 -395.44563 0 1040300 -395.44563 -395.44563 0.01087489 0.025110465 -0.0020636697 0.0095778736 -395.44563 0 1040400 -395.44563 -395.44563 0.00091149518 0.0035960467 -0.011603624 0.010742063 -395.44563 0 1040500 -395.44563 -395.44563 -0.0026983367 -0.0025449897 -0.0040545113 -0.0014955092 -395.44563 0 1040600 -395.44563 -395.44563 -3.6711129e-05 -0.00012111778 -4.5770535e-05 5.6754927e-05 -395.44563 0 1040700 -395.44563 -395.44563 -4.2633673e-06 -1.3301485e-06 -6.5999149e-06 -4.8600385e-06 -395.44563 0 1040800 -395.44563 -395.44563 -3.5469822e-06 -3.9400217e-06 -3.026587e-06 -3.6743379e-06 -395.44563 0 1040900 -395.44563 -395.44563 2.3315403e-09 -1.8181658e-09 8.2807404e-09 5.3204644e-10 -395.44563 0 1040995 -395.44563 -395.44563 2.1925112e-09 -6.8230541e-10 2.9895598e-09 4.2702792e-09 -395.44563 0 Loop time of 1.73036 on 1 procs for 1298 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.445108507 -395.445630981 -395.445630981 Force two-norm initial, final = 0.377862 6.40568e-12 Force max component initial, final = 0.275297 5.12083e-12 Final line search alpha, max atom move = 1 5.12083e-12 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4745 | 1.4745 | 1.4745 | 0.0 | 85.22 Neigh | 0.10324 | 0.10324 | 0.10324 | 0.0 | 5.97 Comm | 0.037453 | 0.037453 | 0.037453 | 0.0 | 2.16 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.01 Modify | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.08 Other | | 0.1135 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 76 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 : 1040995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040995 -395.39856 -395.39856 229.39789 168.50796 214.67669 305.00902 -395.39856 0 1041000 -395.39909 -395.39909 127.23345 24.93671 119.17582 237.58781 -395.39909 0 1041100 -395.39939 -395.39939 -3.3988392 -11.231253 4.8090513 -3.7743155 -395.39939 0 1041200 -395.3994 -395.3994 -0.45874068 -0.3440113 -1.1865772 0.15436643 -395.3994 0 1041300 -395.3994 -395.3994 0.14347562 0.44498299 0.45359447 -0.46815059 -395.3994 0 1041400 -395.3994 -395.3994 -0.050738683 -0.29608087 0.11624203 0.027622791 -395.3994 0 1041500 -395.3994 -395.3994 -0.046953311 -0.12910545 0.0025212284 -0.014275713 -395.3994 0 1041600 -395.3994 -395.3994 -0.033443906 -0.051756397 -0.058940166 0.010364846 -395.3994 0 1041700 -395.3994 -395.3994 -0.066981461 -0.097685928 -0.0022494002 -0.10100905 -395.3994 0 1041800 -395.3994 -395.3994 -0.0026993994 -0.0019434531 -0.0033156796 -0.0028390654 -395.3994 0 1041900 -395.3994 -395.3994 -0.0010732 -0.00098651168 -0.0015057798 -0.00072730866 -395.3994 0 1042000 -395.3994 -395.3994 -0.00045798182 -0.00097903881 -5.6584139e-05 -0.00033832252 -395.3994 0 1042100 -395.3994 -395.3994 -3.5838132e-06 4.6042037e-05 -9.3778557e-05 3.6985081e-05 -395.3994 0 1042200 -395.3994 -395.3994 -7.8451276e-09 -1.0846846e-10 -3.4692154e-08 1.126524e-08 -395.3994 0 1042300 -395.3994 -395.3994 4.3829541e-09 5.8412118e-09 2.8184885e-09 4.4891621e-09 -395.3994 0 1042321 -395.3994 -395.3994 -1.6026881e-10 -2.6677976e-10 8.1621501e-10 -1.0302417e-09 -395.3994 0 Loop time of 1.91058 on 1 procs for 1326 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.398558541 -395.399401364 -395.399401364 Force two-norm initial, final = 0.497417 1.98628e-12 Force max component initial, final = 0.365809 1.23573e-12 Final line search alpha, max atom move = 1 1.23573e-12 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6562 | 1.6562 | 1.6562 | 0.0 | 86.69 Neigh | 0.063804 | 0.063804 | 0.063804 | 0.0 | 3.34 Comm | 0.045783 | 0.045783 | 0.045783 | 0.0 | 2.40 Output | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.01 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.06 Other | | 0.1433 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1042321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042321 -395.33728 -395.33728 261.59995 175.63789 229.3924 379.76956 -395.33728 0 1042400 -395.33872 -395.33872 4.1498515 5.0513396 9.2068118 -1.8085968 -395.33872 0 1042500 -395.33876 -395.33876 0.00992877 -0.016512774 -0.0063104044 0.052609489 -395.33876 0 1042600 -395.33876 -395.33876 -0.71684263 -0.77139438 -0.62699618 -0.75213733 -395.33876 0 1042700 -395.33876 -395.33876 0.019731629 0.020889869 0.017837598 0.020467421 -395.33876 0 1042800 -395.33876 -395.33876 -0.0091315926 -0.01035599 -0.0083836637 -0.0086551238 -395.33876 0 1042900 -395.33876 -395.33876 3.0117778e-05 7.6170307e-05 -8.6193261e-05 0.00010037629 -395.33876 0 1043000 -395.33876 -395.33876 5.6434052e-08 5.8308589e-08 3.0900713e-08 8.0092853e-08 -395.33876 0 1043100 -395.33876 -395.33876 -1.8585582e-08 -8.757624e-10 -3.3010006e-08 -2.1870978e-08 -395.33876 0 1043175 -395.33876 -395.33876 2.2339746e-09 2.0605159e-09 1.6783753e-09 2.9630326e-09 -395.33876 0 Loop time of 0.976975 on 1 procs for 854 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.337283977 -395.338757198 -395.338757198 Force two-norm initial, final = 0.581758 5.04203e-12 Force max component initial, final = 0.455596 3.55494e-12 Final line search alpha, max atom move = 1 3.55494e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84735 | 0.84735 | 0.84735 | 0.0 | 86.73 Neigh | 0.023801 | 0.023801 | 0.023801 | 0.0 | 2.44 Comm | 0.022276 | 0.022276 | 0.022276 | 0.0 | 2.28 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.09 Other | | 0.08253 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1043175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043175 -395.27299 -395.27299 292.0375 198.27774 231.99196 445.84281 -395.27299 0 1043200 -395.27502 -395.27502 6.5335936 11.021465 10.814577 -2.2352613 -395.27502 0 1043300 -395.27528 -395.27528 -0.14401157 1.2010697 2.9293262 -4.5624306 -395.27528 0 1043400 -395.27529 -395.27529 -0.18608255 0.55827105 -0.18562916 -0.93088955 -395.27529 0 1043500 -395.27529 -395.27529 0.11411692 -0.039916106 0.019503692 0.36276319 -395.27529 0 1043600 -395.27529 -395.27529 -0.029255883 -0.072047995 -0.017427986 0.0017083315 -395.27529 0 1043700 -395.27529 -395.27529 -0.021817591 0.020654149 -0.052403591 -0.033703333 -395.27529 0 1043800 -395.27529 -395.27529 0.00042020355 -0.00046440095 0.00048907579 0.0012359358 -395.27529 0 1043867 -395.27529 -395.27529 -0.00053004296 -0.0012140065 -0.001015627 0.00063950464 -395.27529 0 Loop time of 0.945107 on 1 procs for 692 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272990478 -395.275287062 -395.275287062 Force two-norm initial, final = 0.660876 2.05786e-06 Force max component initial, final = 0.535039 1.45734e-06 Final line search alpha, max atom move = 1 1.45734e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78394 | 0.78394 | 0.78394 | 0.0 | 82.95 Neigh | 0.042456 | 0.042456 | 0.042456 | 0.0 | 4.49 Comm | 0.047466 | 0.047466 | 0.047466 | 0.0 | 5.02 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.07 Other | | 0.07038 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 84 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 : 1043867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043867 -395.21495 -395.21495 228.51202 123.78915 214.53059 347.21633 -395.21495 0 1043900 -395.21623 -395.21623 -4.7306039 -5.9904016 -5.2644684 -2.9369415 -395.21623 0 1044000 -395.21634 -395.21634 -0.64542304 -0.62616778 -0.50076077 -0.80934057 -395.21634 0 1044100 -395.21634 -395.21634 -0.20816637 0.033257333 -0.030739024 -0.62701743 -395.21634 0 1044200 -395.21634 -395.21634 0.15236182 0.084913296 0.19736985 0.17480233 -395.21634 0 1044300 -395.21634 -395.21634 -0.0097445633 -0.018890386 -0.002107935 -0.0082353689 -395.21634 0 1044400 -395.21634 -395.21634 -0.0023291278 0.0042801182 -0.0042814959 -0.0069860058 -395.21634 0 1044500 -395.21634 -395.21634 -5.4544604e-05 -2.508027e-05 -0.00015314889 1.4595347e-05 -395.21634 0 1044600 -395.21634 -395.21634 -3.4575844e-06 4.531902e-05 -4.3649234e-05 -1.2042539e-05 -395.21634 0 1044700 -395.21634 -395.21634 2.6789436e-08 -1.3030908e-08 5.9161816e-08 3.4237402e-08 -395.21634 0 1044755 -395.21634 -395.21634 -3.1322053e-09 -6.8410719e-09 3.1175193e-10 -2.8672961e-09 -395.21634 0 Loop time of 1.75405 on 1 procs for 888 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.214954406 -395.216337953 -395.216337953 Force two-norm initial, final = 0.521003 1.52214e-11 Force max component initial, final = 0.416846 8.21546e-12 Final line search alpha, max atom move = 1 8.21546e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5279 | 1.5279 | 1.5279 | 0.0 | 87.11 Neigh | 0.045264 | 0.045264 | 0.045264 | 0.0 | 2.58 Comm | 0.052367 | 0.052367 | 0.052367 | 0.0 | 2.99 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.05 Other | | 0.1274 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1044755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044755 -395.16459 -395.16459 153.40833 49.241322 163.93201 247.05164 -395.16459 0 1044800 -395.16522 -395.16522 -5.7785403 -11.133368 9.1967163 -15.398969 -395.16522 0 1044900 -395.16526 -395.16526 -0.86710117 -2.7331247 0.26633631 -0.13451512 -395.16526 0 1045000 -395.16526 -395.16526 0.32356489 0.86771041 0.16054897 -0.057564704 -395.16526 0 1045100 -395.16526 -395.16526 0.014391466 0.0076950951 0.0088225732 0.026656731 -395.16526 0 1045200 -395.16526 -395.16526 0.0018498167 0.00053549743 0.0010805464 0.0039334062 -395.16526 0 1045300 -395.16526 -395.16526 0.0020677953 0.0010235804 0.0027623971 0.0024174083 -395.16526 0 1045400 -395.16526 -395.16526 2.2742701e-05 5.1844154e-05 -6.7118613e-05 8.3502561e-05 -395.16526 0 1045500 -395.16526 -395.16526 -1.8495069e-08 7.2644348e-08 -1.0114502e-07 -2.6984536e-08 -395.16526 0 1045600 -395.16526 -395.16526 -8.9178303e-09 -3.1884345e-09 -9.5074362e-09 -1.405762e-08 -395.16526 0 1045603 -395.16526 -395.16526 -5.0658418e-09 -3.5598901e-09 -3.3105963e-09 -8.3270391e-09 -395.16526 0 Loop time of 1.18713 on 1 procs for 848 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.164588212 -395.165258055 -395.165258055 Force two-norm initial, final = 0.366226 1.22127e-11 Force max component initial, final = 0.296692 1.00006e-11 Final line search alpha, max atom move = 1 1.00006e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99537 | 0.99537 | 0.99537 | 0.0 | 83.85 Neigh | 0.035141 | 0.035141 | 0.035141 | 0.0 | 2.96 Comm | 0.038764 | 0.038764 | 0.038764 | 0.0 | 3.27 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.08 Other | | 0.1168 | | | 9.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1045603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045603 -395.12673 -395.12673 89.817652 7.7854007 88.196806 173.47075 -395.12673 0 1045700 -395.12702 -395.12702 -14.088907 -15.08203 -14.637881 -12.546811 -395.12702 0 1045800 -395.12702 -395.12702 -0.0188953 0.067664837 -0.11006741 -0.014283326 -395.12702 0 1045900 -395.12702 -395.12702 0.025758702 0.0204776 0.037070475 0.019728032 -395.12702 0 1046000 -395.12702 -395.12702 0.015596506 0.0065043095 0.0084407273 0.031844482 -395.12702 0 1046100 -395.12702 -395.12702 0.028916694 0.038383895 0.00064268664 0.0477235 -395.12702 0 1046200 -395.12702 -395.12702 0.0027113939 0.0046600717 0.0006662641 0.002807846 -395.12702 0 1046300 -395.12702 -395.12702 0.0037701474 0.0063238807 0.0046083154 0.00037824612 -395.12702 0 1046400 -395.12702 -395.12702 0.00083900897 0.0012076347 0.00069639696 0.00061299522 -395.12702 0 1046423 -395.12702 -395.12702 -5.6707005e-06 -3.6346384e-05 0.00012402442 -0.00010469013 -395.12702 0 Loop time of 1.31694 on 1 procs for 820 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.126730005 -395.127020839 -395.127020839 Force two-norm initial, final = 0.236723 2.09437e-07 Force max component initial, final = 0.208375 1.48999e-07 Final line search alpha, max atom move = 1 1.48999e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.173 | 1.173 | 1.173 | 0.0 | 89.07 Neigh | 0.028677 | 0.028677 | 0.028677 | 0.0 | 2.18 Comm | 0.039706 | 0.039706 | 0.039706 | 0.0 | 3.02 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.06 Other | | 0.07452 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 57 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 : 1046423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046423 -395.10539 -395.10539 28.760164 -18.60753 0.14742523 104.7406 -395.10539 0 1046500 -395.10547 -395.10547 -0.074233445 -1.1899871 -2.2427033 3.2099901 -395.10547 0 1046600 -395.10547 -395.10547 -0.25653079 -0.36849281 -0.20614754 -0.19495202 -395.10547 0 1046700 -395.10547 -395.10547 0.0046605026 -0.017616659 0.023840297 0.0077578698 -395.10547 0 1046800 -395.10547 -395.10547 -0.0093365836 0.01376072 -0.032511404 -0.0092590669 -395.10547 0 1046900 -395.10547 -395.10547 -0.00090867915 -0.0027852725 -0.0013624079 0.001421643 -395.10547 0 1047000 -395.10547 -395.10547 -0.00049274179 -0.00093618222 -0.00037919132 -0.00016285185 -395.10547 0 1047100 -395.10547 -395.10547 -5.3165356e-05 -7.0638943e-05 -9.346577e-06 -7.9510546e-05 -395.10547 0 1047200 -395.10547 -395.10547 -4.4056664e-09 -8.7719084e-09 2.5058761e-08 -2.9503852e-08 -395.10547 0 1047300 -395.10547 -395.10547 -5.6190043e-09 -1.2156868e-08 3.6619016e-10 -5.0663346e-09 -395.10547 0 1047333 -395.10547 -395.10547 8.5291652e-10 4.5981141e-10 4.8692996e-10 1.6120082e-09 -395.10547 0 Loop time of 0.89422 on 1 procs for 910 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105389761 -395.10546669 -395.10546669 Force two-norm initial, final = 0.128636 2.42796e-12 Force max component initial, final = 0.125835 1.9365e-12 Final line search alpha, max atom move = 1 1.9365e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79358 | 0.79358 | 0.79358 | 0.0 | 88.75 Neigh | 0.0112 | 0.0112 | 0.0112 | 0.0 | 1.25 Comm | 0.023197 | 0.023197 | 0.023197 | 0.0 | 2.59 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.09 Other | | 0.06521 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1047333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047333 -395.10157 -395.10157 -35.977414 -48.146967 -89.187958 29.402684 -395.10157 0 1047400 -395.10163 -395.10163 -0.41711018 -0.57497481 -0.61315979 -0.063195951 -395.10163 0 1047500 -395.10163 -395.10163 0.48212955 0.62061238 0.33989102 0.48588526 -395.10163 0 1047600 -395.10163 -395.10163 0.58658698 0.67122425 0.58308471 0.50545197 -395.10163 0 1047700 -395.10163 -395.10163 -0.017561353 0.0033366558 -0.0124123 -0.043608413 -395.10163 0 1047800 -395.10163 -395.10163 0.096958073 0.15173302 0.048689185 0.09045201 -395.10163 0 1047900 -395.10163 -395.10163 0.010742006 0.019739408 0.011834104 0.0006525058 -395.10163 0 1048000 -395.10163 -395.10163 0.0090237283 0.012147029 0.0060203954 0.0089037606 -395.10163 0 1048100 -395.10163 -395.10163 1.3057858e-06 5.3161205e-05 -4.3045174e-05 -6.1986737e-06 -395.10163 0 1048102 -395.10163 -395.10163 -0.00053234269 -0.00073004556 -0.0007466112 -0.0001203713 -395.10163 0 Loop time of 1.02519 on 1 procs for 769 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101570696 -395.101626793 -395.101626793 Force two-norm initial, final = 0.128883 1.26413e-06 Force max component initial, final = 0.107155 8.97054e-07 Final line search alpha, max atom move = 1 8.97054e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89463 | 0.89463 | 0.89463 | 0.0 | 87.26 Neigh | 0.0053592 | 0.0053592 | 0.0053592 | 0.0 | 0.52 Comm | 0.067253 | 0.067253 | 0.067253 | 0.0 | 6.56 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.07 Other | | 0.0571 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1048102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048102 -395.11329 -395.11329 -107.64219 -95.555605 -166.59882 -60.772142 -395.11329 0 1048200 -395.11358 -395.11358 0.14244189 0.66353461 0.12767774 -0.36388669 -395.11358 0 1048300 -395.11358 -395.11358 0.83327813 0.59807249 1.265877 0.6358849 -395.11358 0 1048400 -395.11358 -395.11358 0.52589146 0.042933655 0.69981326 0.83492746 -395.11358 0 1048500 -395.11358 -395.11358 0.072429963 0.072415499 0.10624562 0.038628769 -395.11358 0 1048600 -395.11358 -395.11358 0.0072823558 0.01183949 0.018412302 -0.0084047251 -395.11358 0 1048700 -395.11358 -395.11358 0.016723345 -0.10133645 0.082091683 0.069414808 -395.11358 0 1048800 -395.11358 -395.11358 0.033417254 0.028666764 0.0041276517 0.067457347 -395.11358 0 1048900 -395.11358 -395.11358 0.0035462821 -0.00031523447 0.008274827 0.0026792539 -395.11358 0 1049000 -395.11358 -395.11358 0.0057343681 0.0059998517 0.00031130827 0.010891944 -395.11358 0 1049100 -395.11358 -395.11358 0.00041558266 0.0013819065 0.00042064843 -0.00055580692 -395.11358 0 1049200 -395.11358 -395.11358 1.3067126e-06 1.8810508e-05 -1.6540038e-05 1.6496686e-06 -395.11358 0 1049300 -395.11358 -395.11358 -1.0057653e-09 -1.607229e-09 -1.1995103e-09 -2.1055665e-10 -395.11358 0 1049400 -395.11358 -395.11358 -2.9660214e-09 -1.0099075e-09 -5.9079962e-09 -1.9801606e-09 -395.11358 0 1049409 -395.11358 -395.11358 -1.7225305e-09 -3.1076929e-09 -4.2970882e-09 2.2371896e-09 -395.11358 0 Loop time of 1.88336 on 1 procs for 1307 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113293265 -395.113582002 -395.113582002 Force two-norm initial, final = 0.247044 7.00572e-12 Force max component initial, final = 0.200149 5.16216e-12 Final line search alpha, max atom move = 1 5.16216e-12 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6014 | 1.6014 | 1.6014 | 0.0 | 85.03 Neigh | 0.02006 | 0.02006 | 0.02006 | 0.0 | 1.07 Comm | 0.095635 | 0.095635 | 0.095635 | 0.0 | 5.08 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0013511 | 0.0013511 | 0.0013511 | 0.0 | 0.07 Other | | 0.1647 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15620 ave 15620 max 15620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15620 Ave neighs/atom = 134.655 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 : 1049409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049409 -395.13694 -395.13694 -182.57205 -162.27265 -215.42333 -170.02016 -395.13694 0 1049500 -395.13779 -395.13779 -1.2963587 -3.3369717 -2.6456556 2.0935512 -395.13779 0 1049600 -395.13781 -395.13781 0.079536396 0.16208156 0.045652726 0.030874906 -395.13781 0 1049700 -395.13781 -395.13781 0.14613977 -0.12746773 0.29818017 0.26770686 -395.13781 0 1049800 -395.13781 -395.13781 -0.11450115 -0.0081548544 0.494504 -0.82985258 -395.13781 0 1049900 -395.13781 -395.13781 0.018093394 0.03590787 0.0099624506 0.0084098624 -395.13781 0 1050000 -395.13781 -395.13781 0.066252078 0.056995943 0.031836918 0.10992337 -395.13781 0 1050100 -395.13781 -395.13781 0.032148205 0.047415064 0.021744652 0.027284901 -395.13781 0 1050200 -395.13781 -395.13781 0.003380237 0.0027485767 0.0060954836 0.0012966509 -395.13781 0 1050300 -395.13781 -395.13781 0.00084394644 0.00093735691 0.00052319993 0.0010712825 -395.13781 0 1050400 -395.13781 -395.13781 -1.7883475e-05 -1.8969198e-05 -1.1150263e-05 -2.3530964e-05 -395.13781 0 1050500 -395.13781 -395.13781 7.1176725e-09 -6.2285802e-08 -1.7251146e-07 2.5615028e-07 -395.13781 0 1050600 -395.13781 -395.13781 -2.0558158e-09 -2.4617908e-09 -1.3205431e-09 -2.3851136e-09 -395.13781 0 1050624 -395.13781 -395.13781 1.0115405e-09 1.4724216e-09 4.128851e-10 1.1493149e-09 -395.13781 0 Loop time of 2.46457 on 1 procs for 1215 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.136937281 -395.137807491 -395.137807491 Force two-norm initial, final = 0.391247 2.75349e-12 Force max component initial, final = 0.25876 1.76829e-12 Final line search alpha, max atom move = 1 1.76829e-12 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1718 | 2.1718 | 2.1718 | 0.0 | 88.12 Neigh | 0.030256 | 0.030256 | 0.030256 | 0.0 | 1.23 Comm | 0.069302 | 0.069302 | 0.069302 | 0.0 | 2.81 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0013287 | 0.0013287 | 0.0013287 | 0.0 | 0.05 Other | | 0.1917 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1050624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050624 -395.17004 -395.17004 -253.3412 -233.72253 -230.44402 -295.85703 -395.17004 0 1050700 -395.17188 -395.17188 6.0859054 3.7110979 8.9533558 5.5932625 -395.17188 0 1050800 -395.17191 -395.17191 0.49873838 1.2710209 0.34061245 -0.11541821 -395.17191 0 1050900 -395.17191 -395.17191 0.1375372 -0.24062178 0.050743 0.60249038 -395.17191 0 1051000 -395.17191 -395.17191 0.12206821 0.14906226 0.11949022 0.097652166 -395.17191 0 1051100 -395.17191 -395.17191 0.078421721 0.05331278 0.080628903 0.10132348 -395.17191 0 1051200 -395.17191 -395.17191 0.017050769 0.02993816 0.0089252442 0.012288902 -395.17191 0 1051300 -395.17191 -395.17191 0.027198034 0.047165164 0.045029712 -0.010600774 -395.17191 0 1051400 -395.17191 -395.17191 -0.0081099919 -0.023590293 -0.024255729 0.023516046 -395.17191 0 1051500 -395.17191 -395.17191 -0.0030194373 -0.001374569 -0.0012354828 -0.0064482599 -395.17191 0 1051600 -395.17191 -395.17191 -0.0054489516 -0.014982952 0.0018674238 -0.0032313265 -395.17191 0 1051700 -395.17191 -395.17191 0.00046068968 0.00011341178 -0.00014551713 0.0014141744 -395.17191 0 1051800 -395.17191 -395.17191 -0.00014877886 0.00070735899 1.6386495e-05 -0.0011700821 -395.17191 0 1051884 -395.17191 -395.17191 -0.00015134708 -0.00018303188 -0.00014644157 -0.0001245678 -395.17191 0 Loop time of 2.52261 on 1 procs for 1260 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.170037621 -395.171908763 -395.171908763 Force two-norm initial, final = 0.543069 3.19115e-07 Force max component initial, final = 0.355266 2.19731e-07 Final line search alpha, max atom move = 1 2.19731e-07 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1583 | 2.1583 | 2.1583 | 0.0 | 85.56 Neigh | 0.041219 | 0.041219 | 0.041219 | 0.0 | 1.63 Comm | 0.086585 | 0.086585 | 0.086585 | 0.0 | 3.43 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0013261 | 0.0013261 | 0.0013261 | 0.0 | 0.05 Other | | 0.2349 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 58 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 : 1051884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051884 -395.20866 -395.20866 -233.94316 -196.13456 -232.75363 -272.9413 -395.20866 0 1051900 -395.20976 -395.20976 38.57895 24.786861 117.62632 -26.676335 -395.20976 0 1052000 -395.20993 -395.20993 1.067258 1.094129 1.0935441 1.014101 -395.20993 0 1052100 -395.20994 -395.20994 -0.62151206 0.23812187 -0.89719052 -1.2054675 -395.20994 0 1052200 -395.20994 -395.20994 -0.49652217 -0.64307969 -0.88311043 0.036623614 -395.20994 0 1052300 -395.20994 -395.20994 0.12087801 0.61770057 -0.055969351 -0.1990972 -395.20994 0 1052400 -395.20994 -395.20994 -0.010564967 -0.051509316 -0.026162395 0.04597681 -395.20994 0 1052500 -395.20994 -395.20994 -0.0036543362 -0.0006241364 0.001496113 -0.011834985 -395.20994 0 1052600 -395.20994 -395.20994 0.0014180203 0.0051651949 0.0062646784 -0.0071758125 -395.20994 0 1052700 -395.20994 -395.20994 -2.9638056e-07 1.6009663e-07 -1.1447757e-06 9.5537438e-08 -395.20994 0 1052800 -395.20994 -395.20994 2.9530848e-07 -2.3543775e-06 1.8199752e-06 1.4203278e-06 -395.20994 0 1052884 -395.20994 -395.20994 8.8876183e-09 -7.2205289e-09 -3.7043568e-09 3.7587741e-08 -395.20994 0 Loop time of 1.36824 on 1 procs for 1000 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.208657443 -395.209939414 -395.209939414 Force two-norm initial, final = 0.501063 5.23484e-11 Force max component initial, final = 0.327613 4.51093e-11 Final line search alpha, max atom move = 1 4.51093e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0563 | 1.0563 | 1.0563 | 0.0 | 77.20 Neigh | 0.074008 | 0.074008 | 0.074008 | 0.0 | 5.41 Comm | 0.046346 | 0.046346 | 0.046346 | 0.0 | 3.39 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.02 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.07 Other | | 0.1904 | | | 13.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1052884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052884 -395.23996 -395.23996 -179.34492 -130.29978 -218.69464 -189.04034 -395.23996 0 1052900 -395.24044 -395.24044 -41.957288 8.305612 -36.516691 -97.660784 -395.24044 0 1053000 -395.24052 -395.24052 0.49278239 0.21438626 0.77979458 0.48416634 -395.24052 0 1053100 -395.24052 -395.24052 -0.21388525 0.06668287 -0.31396543 -0.39437318 -395.24052 0 1053200 -395.24052 -395.24052 -0.068758528 0.011010178 -0.12977291 -0.087512854 -395.24052 0 1053300 -395.24052 -395.24052 -0.0040004012 0.0030037738 -0.0056038897 -0.0094010878 -395.24052 0 1053383 -395.24052 -395.24052 0.039350883 0.050335102 0.032621788 0.03509576 -395.24052 0 Loop time of 0.493548 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 = -395.239963996 -395.240523823 -395.240523823 Force two-norm initial, final = 0.386351 8.92693e-05 Force max component initial, final = 0.262412 6.0383e-05 Final line search alpha, max atom move = 1 6.0383e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4181 | 0.4181 | 0.4181 | 0.0 | 84.71 Neigh | 0.019837 | 0.019837 | 0.019837 | 0.0 | 4.02 Comm | 0.014161 | 0.014161 | 0.014161 | 0.0 | 2.87 Output | 9.2506e-05 | 9.2506e-05 | 9.2506e-05 | 0.0 | 0.02 Modify | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.09 Other | | 0.0409 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1053383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053383 -395.25749 -395.25749 -120.41913 -54.577737 -171.92051 -134.75915 -395.25749 0 1053400 -395.25774 -395.25774 -3.1096901 7.5296856 -13.62348 -3.2352762 -395.25774 0 1053500 -395.25778 -395.25778 0.24366548 0.28093231 0.41753605 0.032528068 -395.25778 0 1053600 -395.25778 -395.25778 0.11092767 0.32726809 0.3417218 -0.33620689 -395.25778 0 1053700 -395.25778 -395.25778 0.31948288 0.79886116 0.27131332 -0.11172583 -395.25778 0 1053800 -395.25778 -395.25778 -0.042906211 -0.03528858 -0.007162069 -0.086267983 -395.25778 0 1053900 -395.25778 -395.25778 0.0038079871 0.018665896 0.0031356374 -0.010377572 -395.25778 0 1054000 -395.25778 -395.25778 0.0089791221 0.0061992612 0.011423526 0.0093145787 -395.25778 0 1054100 -395.25778 -395.25778 7.0332374e-07 5.5948766e-06 -3.3158862e-06 -1.6901919e-07 -395.25778 0 1054200 -395.25778 -395.25778 3.0717971e-09 6.5699846e-09 -3.1819209e-08 3.4464615e-08 -395.25778 0 1054300 -395.25778 -395.25778 -3.8624814e-09 4.6342215e-11 -7.9577634e-09 -3.6760231e-09 -395.25778 0 1054353 -395.25778 -395.25778 -1.9638281e-09 -1.5322049e-09 -1.70092e-09 -2.6583592e-09 -395.25778 0 Loop time of 1.19087 on 1 procs for 970 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257489718 -395.257780966 -395.257780966 Force two-norm initial, final = 0.274142 4.88218e-12 Force max component initial, final = 0.206237 3.1887e-12 Final line search alpha, max atom move = 1 3.1887e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0494 | 1.0494 | 1.0494 | 0.0 | 88.12 Neigh | 0.010196 | 0.010196 | 0.010196 | 0.0 | 0.86 Comm | 0.025149 | 0.025149 | 0.025149 | 0.0 | 2.11 Output | 0.000211 | 0.000211 | 0.000211 | 0.0 | 0.02 Modify | 0.00097513 | 0.00097513 | 0.00097513 | 0.0 | 0.08 Other | | 0.1049 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1054353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054353 -395.26055 -395.26055 -36.540007 68.297851 -118.37404 -59.543827 -395.26055 0 1054400 -395.26064 -395.26064 -0.094230905 0.77412103 -0.88042014 -0.17639361 -395.26064 0 1054500 -395.26064 -395.26064 1.1381034 2.1991697 0.022554393 1.1925862 -395.26064 0 1054600 -395.26064 -395.26064 1.0861339 1.174971 1.1239932 0.9594375 -395.26064 0 1054700 -395.26064 -395.26064 0.40965658 0.37555278 0.30324797 0.55016898 -395.26064 0 1054800 -395.26064 -395.26064 0.17264478 0.12101814 0.20664516 0.19027104 -395.26064 0 1054900 -395.26064 -395.26064 0.0044838742 0.0052429281 0.0023248154 0.005883879 -395.26064 0 1054944 -395.26064 -395.26064 4.7207341e-06 -3.4778499e-05 1.958907e-05 2.9351632e-05 -395.26064 0 Loop time of 0.777674 on 1 procs for 591 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.26055438 -395.260641676 -395.260641676 Force two-norm initial, final = 0.180282 1.55116e-07 Force max component initial, final = 0.141977 4.17042e-08 Final line search alpha, max atom move = 1 4.17042e-08 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68344 | 0.68344 | 0.68344 | 0.0 | 87.88 Neigh | 0.0055208 | 0.0055208 | 0.0055208 | 0.0 | 0.71 Comm | 0.014762 | 0.014762 | 0.014762 | 0.0 | 1.90 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.08 Other | | 0.07323 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1054944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054944 -395.24807 -395.24807 78.581258 229.52227 -70.679643 76.901151 -395.24807 0 1055000 -395.24822 -395.24822 -7.6103556 -8.8338128 -6.5364001 -7.460854 -395.24822 0 1055100 -395.24823 -395.24823 -0.15836835 -0.4190886 0.30597083 -0.36198728 -395.24823 0 1055200 -395.24823 -395.24823 0.29983337 0.19249962 0.53963228 0.16736821 -395.24823 0 1055300 -395.24823 -395.24823 -0.023980329 -0.023708217 -0.01926801 -0.028964759 -395.24823 0 1055400 -395.24823 -395.24823 0.012697497 0.0088010967 0.022592275 0.0066991183 -395.24823 0 1055500 -395.24823 -395.24823 0.0046977116 0.0042981744 0.0040127589 0.0057822014 -395.24823 0 1055600 -395.24823 -395.24823 0.00023558875 0.00030408363 -0.0003150085 0.00071769112 -395.24823 0 1055700 -395.24823 -395.24823 -2.8904136e-06 -3.2125245e-06 -3.9578625e-06 -1.5008538e-06 -395.24823 0 1055800 -395.24823 -395.24823 -4.1789091e-08 -1.5299466e-08 -5.6325403e-08 -5.3742404e-08 -395.24823 0 1055815 -395.24823 -395.24823 9.285787e-09 2.5714762e-08 3.204309e-09 -1.0617096e-09 -395.24823 0 Loop time of 1.04186 on 1 procs for 871 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.248066303 -395.248229979 -395.248229979 Force two-norm initial, final = 0.303973 3.2487e-11 Force max component initial, final = 0.275272 3.08352e-11 Final line search alpha, max atom move = 1 3.08352e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88377 | 0.88377 | 0.88377 | 0.0 | 84.83 Neigh | 0.028143 | 0.028143 | 0.028143 | 0.0 | 2.70 Comm | 0.021208 | 0.021208 | 0.021208 | 0.0 | 2.04 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.07 Other | | 0.1078 | | | 10.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1055815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055815 -395.2175 -395.2175 211.08187 394.48687 -21.046195 259.80493 -395.2175 0 1055900 -395.21857 -395.21857 -1.5236466 -2.5358307 -0.18310024 -1.8520089 -395.21857 0 1056000 -395.21859 -395.21859 0.23635423 -0.37508807 0.64141302 0.44273775 -395.21859 0 1056100 -395.21859 -395.21859 -0.37713354 -0.59154189 -0.42350996 -0.11634876 -395.21859 0 1056200 -395.21859 -395.21859 -0.051401638 -0.10077314 0.009500205 -0.062931982 -395.21859 0 1056300 -395.21859 -395.21859 -0.026873544 -0.080727583 0.017080978 -0.016974026 -395.21859 0 1056400 -395.21859 -395.21859 0.026765611 -0.0073167858 0.02234158 0.065272037 -395.21859 0 1056500 -395.21859 -395.21859 0.003504777 0.0027340539 0.0050202649 0.0027600122 -395.21859 0 1056592 -395.21859 -395.21859 -0.0085904085 -0.0077688806 -0.01079644 -0.007205905 -395.21859 0 Loop time of 0.910849 on 1 procs for 777 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.217499854 -395.218585977 -395.218585977 Force two-norm initial, final = 0.574554 1.84972e-05 Force max component initial, final = 0.473171 1.2957e-05 Final line search alpha, max atom move = 1 1.2957e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76614 | 0.76614 | 0.76614 | 0.0 | 84.11 Neigh | 0.029038 | 0.029038 | 0.029038 | 0.0 | 3.19 Comm | 0.040668 | 0.040668 | 0.040668 | 0.0 | 4.46 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.09 Other | | 0.07407 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 69 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 : 1056592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056592 -395.16928 -395.16928 300.44885 462.59515 26.031679 412.71972 -395.16928 0 1056600 -395.17116 -395.17116 12.973289 66.426139 -0.31427421 -27.191999 -395.17116 0 1056700 -395.17187 -395.17187 1.7764664 -6.1617684 11.707811 -0.21664338 -395.17187 0 1056800 -395.17188 -395.17188 0.15670421 0.55444413 -0.53181207 0.44748058 -395.17188 0 1056900 -395.17188 -395.17188 0.088545762 -0.11026529 0.29998352 0.075919056 -395.17188 0 1056944 -395.17188 -395.17188 -0.011605446 -0.0026680206 0.045086238 -0.077234556 -395.17188 0 Loop time of 0.701801 on 1 procs for 352 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.169277196 -395.171879917 -395.171879917 Force two-norm initial, final = 0.758974 0.000154364 Force max component initial, final = 0.555025 9.26828e-05 Final line search alpha, max atom move = 1 9.26828e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55286 | 0.55286 | 0.55286 | 0.0 | 78.78 Neigh | 0.037942 | 0.037942 | 0.037942 | 0.0 | 5.41 Comm | 0.010908 | 0.010908 | 0.010908 | 0.0 | 1.55 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.04 Other | | 0.09968 | | | 14.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1056944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056944 -395.10899 -395.10899 316.15414 382.57393 67.411325 498.47717 -395.10899 0 1057000 -395.11293 -395.11293 8.0648014 13.670482 3.056898 7.4670241 -395.11293 0 1057100 -395.1131 -395.1131 -10.11905 -9.9274153 -10.587708 -9.8420261 -395.1131 0 1057200 -395.1131 -395.1131 0.1057994 0.26702423 0.02652006 0.023853925 -395.1131 0 1057300 -395.1131 -395.1131 0.12758804 0.12929343 0.12607183 0.12739884 -395.1131 0 1057400 -395.1131 -395.1131 0.00017503273 0.0034320204 -0.00078270305 -0.0021242192 -395.1131 0 1057495 -395.1131 -395.1131 -1.797116e-05 -2.6265782e-05 -0.00010826227 8.0614572e-05 -395.1131 0 Loop time of 0.531806 on 1 procs for 551 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 = -395.108986534 -395.11309963 -395.11309963 Force two-norm initial, final = 0.780412 1.66544e-07 Force max component initial, final = 0.598341 1.30035e-07 Final line search alpha, max atom move = 1 1.30035e-07 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4366 | 0.4366 | 0.4366 | 0.0 | 82.10 Neigh | 0.033643 | 0.033643 | 0.033643 | 0.0 | 6.33 Comm | 0.015803 | 0.015803 | 0.015803 | 0.0 | 2.97 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.09 Other | | 0.04516 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1057495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057495 -395.04498 -395.04498 262.76287 189.67879 94.082805 504.527 -395.04498 0 1057500 -395.04791 -395.04791 100.31957 -106.23015 -182.11534 589.30418 -395.04791 0 1057600 -395.04971 -395.04971 -19.603395 -29.362785 -23.358963 -6.088437 -395.04971 0 1057700 -395.04974 -395.04974 -3.694557 -2.9141728 -4.9934573 -3.176041 -395.04974 0 1057800 -395.04974 -395.04974 -0.08368784 -0.096241325 -0.086121343 -0.068700853 -395.04974 0 1057900 -395.04974 -395.04974 -0.55509865 -0.52306279 -0.64893406 -0.49329909 -395.04974 0 1058000 -395.04974 -395.04974 -0.0048117245 -0.071756485 -0.027430435 0.084751747 -395.04974 0 1058100 -395.04974 -395.04974 -0.020216733 -0.0095348569 -0.051125017 9.6761493e-06 -395.04974 0 1058200 -395.04974 -395.04974 -0.031477755 -0.060131906 -0.0043782286 -0.029923131 -395.04974 0 1058300 -395.04974 -395.04974 -0.0069628225 -0.021278023 -0.0059641859 0.0063537414 -395.04974 0 1058400 -395.04974 -395.04974 0.007631441 0.0054179875 0.0024096423 0.015066693 -395.04974 0 1058500 -395.04974 -395.04974 0.00020943182 0.0003243394 0.00026393845 4.0017617e-05 -395.04974 0 1058600 -395.04974 -395.04974 -6.3133297e-06 -1.2964938e-05 -8.2156726e-06 2.2406209e-06 -395.04974 0 1058700 -395.04974 -395.04974 3.710856e-09 2.8767503e-09 4.5438875e-09 3.7119301e-09 -395.04974 0 1058717 -395.04974 -395.04974 -1.187833e-09 -9.4112629e-10 -1.0320687e-09 -1.5903042e-09 -395.04974 0 Loop time of 1.75236 on 1 procs for 1222 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.04497714 -395.049736367 -395.049736367 Force two-norm initial, final = 0.684824 3.18862e-12 Force max component initial, final = 0.605907 1.90981e-12 Final line search alpha, max atom move = 1 1.90981e-12 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5477 | 1.5477 | 1.5477 | 0.0 | 88.32 Neigh | 0.061709 | 0.061709 | 0.061709 | 0.0 | 3.52 Comm | 0.046326 | 0.046326 | 0.046326 | 0.0 | 2.64 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.07 Other | | 0.09516 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 114 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 : 1058717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058717 -394.98186 -394.98186 165.0688 -50.881727 102.46687 443.62125 -394.98186 0 1058800 -394.98625 -394.98625 2.2507388 11.814836 3.5096723 -8.5722923 -394.98625 0 1058900 -394.98631 -394.98631 0.84837381 1.3365547 3.1705502 -1.9619836 -394.98631 0 1059000 -394.98631 -394.98631 0.19283682 -0.66518656 1.3305177 -0.086820634 -394.98631 0 1059100 -394.98631 -394.98631 -0.32648997 -0.21088961 -0.37534407 -0.39323623 -394.98631 0 1059200 -394.98631 -394.98631 0.060495951 -0.090686293 0.1554916 0.11668255 -394.98631 0 1059300 -394.98631 -394.98631 -0.02241373 -0.04219377 0.00061460215 -0.025662023 -394.98631 0 1059400 -394.98631 -394.98631 -0.0088952362 -0.0091520618 -0.032481741 0.014948094 -394.98631 0 1059500 -394.98631 -394.98631 0.0065830959 0.003948622 0.0070677734 0.0087328923 -394.98631 0 1059600 -394.98631 -394.98631 0.00089259044 -0.00074039671 0.00061522359 0.0028029444 -394.98631 0 1059700 -394.98631 -394.98631 0.00021345101 2.0550823e-05 0.00028271736 0.00033708484 -394.98631 0 1059800 -394.98631 -394.98631 5.8818712e-07 1.564115e-06 1.7406369e-06 -1.5401905e-06 -394.98631 0 1059900 -394.98631 -394.98631 -9.6622686e-08 -7.1035486e-08 -5.3972772e-07 3.2089514e-07 -394.98631 0 1060000 -394.98631 -394.98631 -1.08666e-09 -3.1978276e-11 1.2603071e-09 -4.4883089e-09 -394.98631 0 1060024 -394.98631 -394.98631 8.2303783e-10 -9.8695121e-11 1.8210112e-10 2.3857075e-09 -394.98631 0 Loop time of 2.01056 on 1 procs for 1307 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.981856657 -394.986312293 -394.986312293 Force two-norm initial, final = 0.579751 4.41257e-12 Force max component initial, final = 0.533022 2.86602e-12 Final line search alpha, max atom move = 1 2.86602e-12 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6747 | 1.6747 | 1.6747 | 0.0 | 83.30 Neigh | 0.061038 | 0.061038 | 0.061038 | 0.0 | 3.04 Comm | 0.035108 | 0.035108 | 0.035108 | 0.0 | 1.75 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0012982 | 0.0012982 | 0.0012982 | 0.0 | 0.06 Other | | 0.2381 | | | 11.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060024 -394.92111 -394.92111 74.285435 -227.36963 100.2862 349.93973 -394.92111 0 1060100 -394.92433 -394.92433 25.670113 36.238272 40.853121 -0.081055057 -394.92433 0 1060200 -394.92439 -394.92439 -0.22363891 -0.16350463 -0.20848795 -0.29892415 -394.92439 0 1060300 -394.92439 -394.92439 0.18147999 0.85923164 -0.42928669 0.11449502 -394.92439 0 1060400 -394.92439 -394.92439 0.028406868 0.016375809 0.047467661 0.021377134 -394.92439 0 1060500 -394.92439 -394.92439 0.0037528672 -0.0028315484 0.0085769268 0.0055132233 -394.92439 0 1060600 -394.92439 -394.92439 0.00028478496 0.00036462085 0.00013255363 0.00035718039 -394.92439 0 1060700 -394.92439 -394.92439 1.5502395e-05 2.9826407e-05 9.7739104e-06 6.9068666e-06 -394.92439 0 1060800 -394.92439 -394.92439 2.9447325e-07 3.7903443e-07 2.4065441e-08 4.8031987e-07 -394.92439 0 1060813 -394.92439 -394.92439 5.0340766e-08 7.138513e-08 2.8645807e-08 5.0991361e-08 -394.92439 0 Loop time of 1.56265 on 1 procs for 789 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.921110807 -394.924387594 -394.924387594 Force two-norm initial, final = 0.54034 1.16465e-10 Force max component initial, final = 0.420625 8.58641e-11 Final line search alpha, max atom move = 1 8.58641e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2717 | 1.2717 | 1.2717 | 0.0 | 81.38 Neigh | 0.085577 | 0.085577 | 0.085577 | 0.0 | 5.48 Comm | 0.082079 | 0.082079 | 0.082079 | 0.0 | 5.25 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00086021 | 0.00086021 | 0.00086021 | 0.0 | 0.06 Other | | 0.1222 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1060813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060813 -394.86163 -394.86163 60.101032 -202.17919 84.065307 298.41697 -394.86163 0 1060900 -394.86424 -394.86424 0.9626976 1.4398026 0.96617166 0.48211851 -394.86424 0 1061000 -394.86426 -394.86426 0.94084996 1.4661099 0.90920676 0.44723324 -394.86426 0 1061100 -394.86426 -394.86426 -0.12094497 -0.17746797 0.068159873 -0.25352683 -394.86426 0 1061200 -394.86426 -394.86426 0.030745615 0.047103537 0.023814162 0.021319147 -394.86426 0 1061300 -394.86426 -394.86426 0.0045109764 0.008910175 0.0053346607 -0.00071190649 -394.86426 0 1061400 -394.86426 -394.86426 0.0062386871 0.0099347342 0.0054622191 0.0033191081 -394.86426 0 1061500 -394.86426 -394.86426 0.010166618 0.007770213 0.025911044 -0.0031814036 -394.86426 0 1061600 -394.86426 -394.86426 -0.0060326648 -0.013766267 -0.0068414574 0.0025097297 -394.86426 0 1061700 -394.86426 -394.86426 -0.0028691363 -0.0034347706 -0.0030891183 -0.0020835199 -394.86426 0 1061800 -394.86426 -394.86426 0.004895429 0.0054909675 0.0055505689 0.0036447507 -394.86426 0 1061900 -394.86426 -394.86426 -0.0019701675 -0.0020458092 -0.002036188 -0.0018285052 -394.86426 0 1062000 -394.86426 -394.86426 3.5241027e-07 3.196662e-07 -3.3820572e-07 1.0757703e-06 -394.86426 0 1062073 -394.86426 -394.86426 -6.1985892e-08 -6.2395291e-08 -6.2152237e-08 -6.1410149e-08 -394.86426 0 Loop time of 2.36174 on 1 procs for 1260 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.861627447 -394.864264739 -394.864264739 Force two-norm initial, final = 0.469138 1.47228e-10 Force max component initial, final = 0.358773 7.50583e-11 Final line search alpha, max atom move = 1 7.50583e-11 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9886 | 1.9886 | 1.9886 | 0.0 | 84.20 Neigh | 0.063629 | 0.063629 | 0.063629 | 0.0 | 2.69 Comm | 0.047581 | 0.047581 | 0.047581 | 0.0 | 2.01 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.01 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.06 Other | | 0.2604 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1062073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062073 -394.86009 -394.86009 14.173685 13.574564 -27.893832 56.840324 -394.86009 0 1062100 -394.86012 -394.86012 -9.5646628 -12.663477 -8.4050268 -7.6254842 -394.86012 0 1062200 -394.86013 -394.86013 0.018177142 -0.003434592 -0.0070885735 0.065054591 -394.86013 0 1062300 -394.86013 -394.86013 -0.036074892 -0.075926174 -0.078415168 0.046116666 -394.86013 0 1062400 -394.86013 -394.86013 -0.014799709 -0.021355976 -0.028150216 0.005107064 -394.86013 0 1062500 -394.86013 -394.86013 0.014644163 0.008607097 0.0060030803 0.029322312 -394.86013 0 1062523 -394.86013 -394.86013 -0.03847747 -0.04379492 -0.047947929 -0.023689562 -394.86013 0 Loop time of 0.500229 on 1 procs for 450 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.860093803 -394.860129647 -394.860129647 Force two-norm initial, final = 0.078987 8.62103e-05 Force max component initial, final = 0.0683507 5.76621e-05 Final line search alpha, max atom move = 1 5.76621e-05 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44869 | 0.44869 | 0.44869 | 0.0 | 89.70 Neigh | 0.0067854 | 0.0067854 | 0.0067854 | 0.0 | 1.36 Comm | 0.011114 | 0.011114 | 0.011114 | 0.0 | 2.22 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.08 Other | | 0.03313 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1062523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062523 -394.80221 -394.80221 102.41262 -100.13459 82.274468 325.09797 -394.80221 0 1062600 -394.80506 -394.80506 -18.472899 -25.891031 -13.65917 -15.868496 -394.80506 0 1062700 -394.80511 -394.80511 0.030171369 0.044535289 0.041023042 0.0049557761 -394.80511 0 1062800 -394.80512 -394.80512 -0.28733936 -0.026576197 -0.37213662 -0.46330525 -394.80512 0 1062832 -394.80512 -394.80512 -0.049480769 -0.027917414 -0.076730617 -0.043794275 -394.80512 0 Loop time of 0.346624 on 1 procs for 309 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.802205103 -394.805115363 -394.805115363 Force two-norm initial, final = 0.448939 0.000133408 Force max component initial, final = 0.390944 9.22823e-05 Final line search alpha, max atom move = 1 9.22823e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28672 | 0.28672 | 0.28672 | 0.0 | 82.72 Neigh | 0.026759 | 0.026759 | 0.026759 | 0.0 | 7.72 Comm | 0.0093524 | 0.0093524 | 0.0093524 | 0.0 | 2.70 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.08 Other | | 0.02345 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 70 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 : 1062832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062832 -394.75637 -394.75637 134.23387 -26.931633 73.515363 356.11788 -394.75637 0 1062900 -394.75936 -394.75936 -7.9292677 21.301053 -32.242962 -12.845895 -394.75936 0 1063000 -394.75945 -394.75945 0.39875881 0.50112953 0.39009459 0.30505229 -394.75945 0 1063100 -394.75945 -394.75945 -0.12460569 0.59301141 -0.88436588 -0.082462624 -394.75945 0 1063200 -394.75945 -394.75945 -0.015377157 0.058638581 -0.085024725 -0.019745326 -394.75945 0 1063254 -394.75945 -394.75945 -0.025208538 0.055184083 -0.051766991 -0.079042706 -394.75945 0 Loop time of 0.570097 on 1 procs for 422 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.75636987 -394.759447019 -394.759447019 Force two-norm initial, final = 0.466086 0.000132536 Force max component initial, final = 0.428359 9.50734e-05 Final line search alpha, max atom move = 1 9.50734e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45218 | 0.45218 | 0.45218 | 0.0 | 79.32 Neigh | 0.030141 | 0.030141 | 0.030141 | 0.0 | 5.29 Comm | 0.026012 | 0.026012 | 0.026012 | 0.0 | 4.56 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.07 Other | | 0.06131 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1063254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063254 -394.72146 -394.72146 151.69888 19.298885 58.354573 377.44318 -394.72146 0 1063300 -394.72422 -394.72422 14.85642 3.6359283 3.6944392 37.238894 -394.72422 0 1063400 -394.72437 -394.72437 3.7429944 7.7207472 -0.090085774 3.5983217 -394.72437 0 1063500 -394.72437 -394.72437 -0.4102463 -0.69544986 -0.12298329 -0.41230576 -394.72437 0 1063600 -394.72438 -394.72438 0.37254377 0.28118761 0.35383935 0.48260434 -394.72438 0 1063700 -394.72438 -394.72438 0.29216193 0.27025222 0.2459215 0.36031205 -394.72438 0 1063800 -394.72438 -394.72438 -0.032926349 -0.10233378 -4.681612e-05 0.003601553 -394.72438 0 1063900 -394.72438 -394.72438 3.4472268e-06 1.5215966e-05 -1.731738e-05 1.2443094e-05 -394.72438 0 1064000 -394.72438 -394.72438 1.2921417e-05 1.5487082e-05 1.8463816e-05 4.8133533e-06 -394.72438 0 1064050 -394.72438 -394.72438 1.459284e-09 -4.9703351e-09 8.8127599e-09 5.3542714e-10 -394.72438 0 Loop time of 0.842588 on 1 procs for 796 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.721455315 -394.724375677 -394.724375677 Force two-norm initial, final = 0.483752 1.70514e-11 Force max component initial, final = 0.45415 1.06068e-11 Final line search alpha, max atom move = 1 1.06068e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70687 | 0.70687 | 0.70687 | 0.0 | 83.89 Neigh | 0.03967 | 0.03967 | 0.03967 | 0.0 | 4.71 Comm | 0.024059 | 0.024059 | 0.024059 | 0.0 | 2.86 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.11 Other | | 0.07088 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1064050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064050 -394.69726 -394.69726 153.23765 44.954918 35.810922 378.94712 -394.69726 0 1064100 -394.69956 -394.69956 -2.0596686 0.82426856 -2.2944722 -4.7088021 -394.69956 0 1064200 -394.69967 -394.69967 -3.562631 3.5736399 -3.8484838 -10.413049 -394.69967 0 1064300 -394.69967 -394.69967 1.3192748 1.2608818 1.2209526 1.4759902 -394.69967 0 1064400 -394.69967 -394.69967 -0.28170705 -0.066363905 -0.040649752 -0.7381075 -394.69967 0 1064500 -394.69967 -394.69967 -0.023379201 -0.039160621 -0.010872674 -0.020104308 -394.69967 0 1064600 -394.69967 -394.69967 -0.025422878 -0.018142432 -0.028380715 -0.029745486 -394.69967 0 1064700 -394.69967 -394.69967 -0.010950239 -0.029108353 -0.0051859693 0.0014436037 -394.69967 0 1064718 -394.69967 -394.69967 -0.029193608 -0.093362312 0.0086211482 -0.0028396601 -394.69967 0 Loop time of 0.805234 on 1 procs for 668 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.697259045 -394.699674305 -394.699674305 Force two-norm initial, final = 0.479515 0.000120234 Force max component initial, final = 0.45611 0.000112412 Final line search alpha, max atom move = 1 0.000112412 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6536 | 0.6536 | 0.6536 | 0.0 | 81.17 Neigh | 0.029854 | 0.029854 | 0.029854 | 0.0 | 3.71 Comm | 0.035294 | 0.035294 | 0.035294 | 0.0 | 4.38 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.03 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.09 Other | | 0.08558 | | | 10.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1064718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064718 -394.68231 -394.68231 132.25981 47.184479 8.1687987 341.42616 -394.68231 0 1064800 -394.68391 -394.68391 -8.1763986 -9.4109989 -12.155779 -2.9624185 -394.68391 0 1064900 -394.68394 -394.68394 -0.45825437 -0.5701864 0.46296355 -1.2675403 -394.68394 0 1065000 -394.68394 -394.68394 -0.22470118 -0.25021125 -0.1045063 -0.31938598 -394.68394 0 1065100 -394.68394 -394.68394 -0.024078651 -0.02915892 -0.015912495 -0.027164538 -394.68394 0 1065200 -394.68394 -394.68394 -0.0096457209 -0.01369405 -0.003282748 -0.011960365 -394.68394 0 1065300 -394.68394 -394.68394 -0.0028726924 0.0011954022 -0.0052327138 -0.0045807655 -394.68394 0 1065400 -394.68394 -394.68394 -0.00014171888 -0.00039546119 0.00034516879 -0.00037486425 -394.68394 0 1065422 -394.68394 -394.68394 -1.0534802e-06 0.00041992854 -1.2640652e-05 -0.00041044833 -394.68394 0 Loop time of 1.37926 on 1 procs for 704 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.682307664 -394.683941123 -394.683941123 Force two-norm initial, final = 0.427894 7.16641e-07 Force max component initial, final = 0.41108 5.05732e-07 Final line search alpha, max atom move = 1 5.05732e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1597 | 1.1597 | 1.1597 | 0.0 | 84.08 Neigh | 0.044573 | 0.044573 | 0.044573 | 0.0 | 3.23 Comm | 0.085212 | 0.085212 | 0.085212 | 0.0 | 6.18 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.05 Other | | 0.0889 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1065422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065422 -394.67411 -394.67411 86.313264 24.558798 -19.049437 253.43043 -394.67411 0 1065500 -394.67491 -394.67491 -4.7885693 1.0890738 -17.026417 1.5716356 -394.67491 0 1065600 -394.67492 -394.67492 0.69725254 1.4343184 0.81946099 -0.16202178 -394.67492 0 1065700 -394.67492 -394.67492 0.35646104 1.7730508 0.070081538 -0.77374927 -394.67492 0 1065800 -394.67492 -394.67492 -0.42660448 -0.45107719 -0.43975451 -0.38898173 -394.67492 0 1065900 -394.67492 -394.67492 -0.15295542 -0.25138849 -0.15893129 -0.048546471 -394.67492 0 1066000 -394.67492 -394.67492 -0.17612219 -0.32063915 -0.04353274 -0.16419467 -394.67492 0 1066100 -394.67492 -394.67492 -0.14220678 -0.13898315 -0.0088859162 -0.27875128 -394.67492 0 1066200 -394.67492 -394.67492 0.047500901 0.029436421 0.03071333 0.082352953 -394.67492 0 1066300 -394.67492 -394.67492 -0.039322596 0.0066433046 -0.044836836 -0.079774257 -394.67492 0 1066400 -394.67492 -394.67492 -0.019902409 0.0038911587 -0.024679488 -0.038918896 -394.67492 0 1066500 -394.67492 -394.67492 -0.023498784 -0.021899887 -0.024411087 -0.024185379 -394.67492 0 1066600 -394.67492 -394.67492 -3.8621924e-06 -0.00042170329 -0.00032436342 0.00073448013 -394.67492 0 1066700 -394.67492 -394.67492 -3.301626e-08 1.1076958e-07 -3.7873066e-07 1.689123e-07 -394.67492 0 1066800 -394.67492 -394.67492 -1.2541778e-09 8.6876748e-08 -1.1326933e-07 2.2630045e-08 -394.67492 0 1066900 -394.67492 -394.67492 -1.0582649e-08 -4.0189951e-08 -1.8099785e-08 2.6541788e-08 -394.67492 0 1067000 -394.67492 -394.67492 4.902553e-09 4.7318402e-09 5.2796732e-09 4.6961455e-09 -394.67492 0 1067054 -394.67492 -394.67492 2.7754473e-10 5.4907853e-10 -4.0335773e-12 2.8758923e-10 -394.67492 0 Loop time of 2.32538 on 1 procs for 1632 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674113817 -394.674921225 -394.674921225 Force two-norm initial, final = 0.315702 1.23087e-12 Force max component initial, final = 0.305211 6.61383e-13 Final line search alpha, max atom move = 1 6.61383e-13 Iterations, force evaluations = 1632 3264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0018 | 2.0018 | 2.0018 | 0.0 | 86.09 Neigh | 0.051024 | 0.051024 | 0.051024 | 0.0 | 2.19 Comm | 0.047805 | 0.047805 | 0.047805 | 0.0 | 2.06 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0018103 | 0.0018103 | 0.0018103 | 0.0 | 0.08 Other | | 0.2226 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 66 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 : 1067054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067054 -394.67017 -394.67017 39.030058 7.2911959 -35.572719 145.3717 -394.67017 0 1067100 -394.67042 -394.67042 4.942678 36.655143 -15.255509 -6.5716007 -394.67042 0 1067200 -394.67043 -394.67043 0.22877312 0.32195824 0.064575004 0.2997861 -394.67043 0 1067300 -394.67043 -394.67043 0.30392613 0.38470966 0.21390588 0.31316284 -394.67043 0 1067400 -394.67043 -394.67043 0.18847856 0.17137059 0.083457114 0.31060796 -394.67043 0 1067500 -394.67043 -394.67043 0.16032122 -0.044375797 0.099313749 0.42602572 -394.67043 0 1067600 -394.67043 -394.67043 0.20337048 0.32761767 0.31368545 -0.031191693 -394.67043 0 1067700 -394.67043 -394.67043 0.062366678 0.14116253 -0.076377626 0.12231513 -394.67043 0 1067800 -394.67043 -394.67043 0.012332217 0.025382128 -0.02318631 0.034800831 -394.67043 0 1067900 -394.67043 -394.67043 0.028087995 0.0020067931 -0.0015831497 0.083840343 -394.67043 0 1067933 -394.67043 -394.67043 -0.07908833 -0.041560476 -0.10581819 -0.08988632 -394.67043 0 Loop time of 1.09291 on 1 procs for 879 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670174662 -394.670432102 -394.670432102 Force two-norm initial, final = 0.184843 0.000175366 Force max component initial, final = 0.175103 0.000127479 Final line search alpha, max atom move = 1 0.000127479 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95615 | 0.95615 | 0.95615 | 0.0 | 87.49 Neigh | 0.020999 | 0.020999 | 0.020999 | 0.0 | 1.92 Comm | 0.040472 | 0.040472 | 0.040472 | 0.0 | 3.70 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.02 Modify | 0.00087118 | 0.00087118 | 0.00087118 | 0.0 | 0.08 Other | | 0.07423 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 44 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 : 1067933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067933 -394.66911 -394.66911 9.7353995 20.853044 -36.212135 44.56529 -394.66911 0 1068000 -394.66914 -394.66914 -0.085161425 -0.2664798 -0.051128299 0.062123821 -394.66914 0 1068100 -394.66914 -394.66914 -0.37103345 -0.49283481 0.42283892 -1.0431045 -394.66914 0 1068200 -394.66914 -394.66914 -0.29139273 -0.44803511 -0.45201521 0.025872123 -394.66914 0 1068300 -394.66914 -394.66914 -0.019316679 -0.0041018206 -0.073302816 0.019454601 -394.66914 0 1068400 -394.66914 -394.66914 0.013151393 0.011501342 0.00014678999 0.027806046 -394.66914 0 1068500 -394.66914 -394.66914 0.0020414293 -0.0086705902 0.010104253 0.0046906254 -394.66914 0 1068600 -394.66914 -394.66914 -0.00057593663 -0.00095871199 -0.0010308566 0.00026175867 -394.66914 0 1068700 -394.66914 -394.66914 -2.4844481e-06 3.0669778e-05 1.0229249e-05 -4.8352371e-05 -394.66914 0 1068800 -394.66914 -394.66914 -2.3454925e-08 -3.9435855e-08 -1.6888158e-08 -1.4040762e-08 -394.66914 0 1068886 -394.66914 -394.66914 -6.298748e-10 -2.5002952e-10 -1.1814651e-09 -4.5812981e-10 -394.66914 0 Loop time of 1.19897 on 1 procs for 953 steps with 116 atoms 80.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669105257 -394.669138775 -394.669138775 Force two-norm initial, final = 0.0748551 3.16161e-12 Force max component initial, final = 0.053684 1.42333e-12 Final line search alpha, max atom move = 1 1.42333e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0209 | 1.0209 | 1.0209 | 0.0 | 85.15 Neigh | 0.0085359 | 0.0085359 | 0.0085359 | 0.0 | 0.71 Comm | 0.041935 | 0.041935 | 0.041935 | 0.0 | 3.50 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.08 Other | | 0.1265 | | | 10.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068886 -394.67071 -394.67071 -11.092601 48.349886 -29.043041 -52.584648 -394.67071 0 1068900 -394.67074 -394.67074 -4.30175 -3.8587858 -1.8130306 -7.2334337 -394.67074 0 1069000 -394.67075 -394.67075 0.92569277 0.81077508 0.54477505 1.4215282 -394.67075 0 1069100 -394.67075 -394.67075 0.14708863 0.14352721 0.51608834 -0.21834965 -394.67075 0 1069200 -394.67075 -394.67075 0.050740516 -0.22170916 0.36309968 0.010831027 -394.67075 0 1069300 -394.67075 -394.67075 0.013268168 0.028487905 -0.014059048 0.025375646 -394.67075 0 1069400 -394.67075 -394.67075 0.0010261107 0.0019416472 0.0002717172 0.00086496771 -394.67075 0 1069500 -394.67075 -394.67075 -0.00010320463 -0.0004567802 -8.6551291e-05 0.0002337176 -394.67075 0 1069600 -394.67075 -394.67075 3.585962e-06 -3.1142474e-05 -2.3650267e-05 6.5550628e-05 -394.67075 0 1069700 -394.67075 -394.67075 1.3844932e-07 1.3612882e-07 1.4170698e-07 1.3751217e-07 -394.67075 0 1069800 -394.67075 -394.67075 3.6602814e-10 1.0724079e-09 -7.7094909e-09 7.7351675e-09 -394.67075 0 1069850 -394.67075 -394.67075 -1.3088819e-08 -1.4212391e-08 -1.2619949e-08 -1.2434118e-08 -394.67075 0 Loop time of 1.22029 on 1 procs for 964 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670706705 -394.670753023 -394.670753023 Force two-norm initial, final = 0.0942008 2.75275e-11 Force max component initial, final = 0.0633455 1.7119e-11 Final line search alpha, max atom move = 1 1.7119e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0885 | 1.0885 | 1.0885 | 0.0 | 89.20 Neigh | 0.0072622 | 0.0072622 | 0.0072622 | 0.0 | 0.60 Comm | 0.027057 | 0.027057 | 0.027057 | 0.0 | 2.22 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.02 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.09 Other | | 0.0962 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 1069850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069850 -394.6758 -394.6758 -43.756802 55.701992 -29.011768 -157.96063 -394.6758 0 1069900 -394.6761 -394.6761 -13.110571 -9.5847076 -12.986185 -16.76082 -394.6761 0 1070000 -394.67612 -394.67612 0.6660628 2.4462092 -1.5566689 1.1086481 -394.67612 0 1070100 -394.67612 -394.67612 0.47089541 0.6856349 0.33731266 0.38973866 -394.67612 0 1070200 -394.67612 -394.67612 -0.021399105 0.043972071 -0.082374839 -0.025794547 -394.67612 0 1070300 -394.67612 -394.67612 0.011055369 0.023894383 0.0033362968 0.0059354274 -394.67612 0 1070400 -394.67612 -394.67612 6.239904e-05 0.0003552347 -0.00023789135 6.9853769e-05 -394.67612 0 1070480 -394.67612 -394.67612 1.5100078e-07 -3.8697819e-08 7.3414165e-07 -2.4244148e-07 -394.67612 0 Loop time of 0.972078 on 1 procs for 630 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675802321 -394.676117202 -394.676117202 Force two-norm initial, final = 0.2089 2.41469e-09 Force max component initial, final = 0.190281 8.84298e-10 Final line search alpha, max atom move = 1 8.84298e-10 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83443 | 0.83443 | 0.83443 | 0.0 | 85.84 Neigh | 0.015073 | 0.015073 | 0.015073 | 0.0 | 1.55 Comm | 0.033438 | 0.033438 | 0.033438 | 0.0 | 3.44 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.08 Other | | 0.08824 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1070480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070480 -394.68622 -394.68622 -97.100837 28.12585 -43.436621 -275.99174 -394.68622 0 1070500 -394.68702 -394.68702 -72.580343 -36.543207 -134.82445 -46.373371 -394.68702 0 1070600 -394.68719 -394.68719 -2.5120423 -6.2601457 -2.4597425 1.1837612 -394.68719 0 1070700 -394.68719 -394.68719 0.94631877 1.4815288 1.1470774 0.21035011 -394.68719 0 1070800 -394.68719 -394.68719 0.031350656 -0.065196582 0.19331797 -0.034069423 -394.68719 0 1070900 -394.68719 -394.68719 -0.048605794 0.12150893 -0.20885344 -0.058472869 -394.68719 0 1071000 -394.68719 -394.68719 -0.030571698 -0.0096510944 -0.063129562 -0.018934437 -394.68719 0 1071100 -394.68719 -394.68719 -0.0030417235 -0.0048524433 0.0018617264 -0.0061344536 -394.68719 0 1071200 -394.68719 -394.68719 -0.004296249 -0.0044759825 -0.0040520278 -0.0043607366 -394.68719 0 1071300 -394.68719 -394.68719 0.00013738317 0.00012469189 0.00017220657 0.00011525104 -394.68719 0 1071400 -394.68719 -394.68719 4.5236888e-07 -3.881192e-07 7.3058944e-07 1.0146364e-06 -394.68719 0 1071500 -394.68719 -394.68719 -2.9952037e-10 -1.219031e-08 9.2313771e-09 2.0603722e-09 -394.68719 0 1071508 -394.68719 -394.68719 -3.3837356e-08 -4.5558422e-08 -2.3318399e-08 -3.2635248e-08 -394.68719 0 Loop time of 1.44912 on 1 procs for 1028 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686219561 -394.687189805 -394.687189805 Force two-norm initial, final = 0.345671 7.42809e-11 Force max component initial, final = 0.332432 5.48588e-11 Final line search alpha, max atom move = 1 5.48588e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2559 | 1.2559 | 1.2559 | 0.0 | 86.67 Neigh | 0.018363 | 0.018363 | 0.018363 | 0.0 | 1.27 Comm | 0.029288 | 0.029288 | 0.029288 | 0.0 | 2.02 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0010314 | 0.0010314 | 0.0010314 | 0.0 | 0.07 Other | | 0.1443 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071508 -394.70505 -394.70505 -158.74514 -14.076509 -66.781621 -395.3773 -394.70505 0 1071600 -394.7071 -394.7071 3.7820682 12.262026 -4.1288781 3.2130569 -394.7071 0 1071700 -394.70713 -394.70713 -0.37689641 -0.43157274 -0.26933573 -0.42978077 -394.70713 0 1071800 -394.70713 -394.70713 -0.16226924 1.2529508 -1.6958304 -0.043928145 -394.70713 0 1071900 -394.70713 -394.70713 0.097370579 0.084767769 0.20172146 0.0056225094 -394.70713 0 1071945 -394.70713 -394.70713 0.036681908 0.020915918 0.045418139 0.043711667 -394.70713 0 Loop time of 0.976735 on 1 procs for 437 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.705053846 -394.707130465 -394.707130465 Force two-norm initial, final = 0.494121 9.10694e-05 Force max component initial, final = 0.476138 5.46766e-05 Final line search alpha, max atom move = 1 5.46766e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81395 | 0.81395 | 0.81395 | 0.0 | 83.33 Neigh | 0.078484 | 0.078484 | 0.078484 | 0.0 | 8.04 Comm | 0.029724 | 0.029724 | 0.029724 | 0.0 | 3.04 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.05 Other | | 0.05401 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 70 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 : 1071945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071945 -394.73644 -394.73644 -208.86805 -43.943319 -88.809041 -493.85179 -394.73644 0 1072000 -394.73964 -394.73964 -5.8300303 -29.443965 28.680664 -16.726789 -394.73964 0 1072100 -394.73981 -394.73981 -8.6843285 -14.096283 -10.418331 -1.5383722 -394.73981 0 1072200 -394.73981 -394.73981 0.65268078 1.6597625 -0.2108179 0.50909769 -394.73981 0 1072300 -394.73981 -394.73981 0.010504888 0.047368687 0.015831782 -0.031685807 -394.73981 0 1072400 -394.73981 -394.73981 0.0032307849 0.0010517686 -0.0029597847 0.011600371 -394.73981 0 1072500 -394.73981 -394.73981 1.5336446e-05 0.0016133909 -0.001722545 0.00015516345 -394.73981 0 1072600 -394.73981 -394.73981 3.2192575e-06 -6.9095242e-07 -1.1542073e-05 2.1890798e-05 -394.73981 0 1072700 -394.73981 -394.73981 -3.7956775e-08 2.7558324e-07 9.9153028e-07 -1.3809838e-06 -394.73981 0 1072800 -394.73981 -394.73981 -3.6378134e-09 -1.4920965e-08 3.9495146e-09 5.8009921e-11 -394.73981 0 1072900 -394.73981 -394.73981 1.2621172e-08 1.4261645e-08 1.4205809e-08 9.3960614e-09 -394.73981 0 1073000 -394.73981 -394.73981 1.3046832e-08 1.1950954e-08 1.374035e-08 1.3449193e-08 -394.73981 0 1073003 -394.73981 -394.73981 4.8029915e-10 1.0765504e-09 4.7102246e-11 3.1724481e-10 -394.73981 0 Loop time of 1.6349 on 1 procs for 1058 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.736443312 -394.73981093 -394.73981093 Force two-norm initial, final = 0.620984 2.33924e-12 Force max component initial, final = 0.594535 1.29543e-12 Final line search alpha, max atom move = 1 1.29543e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3573 | 1.3573 | 1.3573 | 0.0 | 83.02 Neigh | 0.094239 | 0.094239 | 0.094239 | 0.0 | 5.76 Comm | 0.049786 | 0.049786 | 0.049786 | 0.0 | 3.05 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.06 Other | | 0.1323 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1073003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073003 -394.78389 -394.78389 -233.25892 -46.705028 -102.13406 -550.93765 -394.78389 0 1073100 -394.78815 -394.78815 5.9042884 2.2335054 11.149713 4.3296466 -394.78815 0 1073200 -394.78819 -394.78819 0.38143228 0.38618119 0.37596252 0.38215312 -394.78819 0 1073300 -394.78819 -394.78819 -0.27029719 -0.46289166 -0.034260609 -0.31373929 -394.78819 0 1073400 -394.78819 -394.78819 -0.032330916 0.014292087 -0.066807115 -0.044477721 -394.78819 0 1073500 -394.78819 -394.78819 -0.0008997301 -0.00039423367 -0.00079101711 -0.0015139395 -394.78819 0 1073600 -394.78819 -394.78819 -0.00035434266 -0.00096700543 0.00010534183 -0.00020136437 -394.78819 0 1073649 -394.78819 -394.78819 0.0011329947 -0.00072574221 0.0030279118 0.0010968145 -394.78819 0 Loop time of 0.734459 on 1 procs for 646 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.783886898 -394.788187611 -394.788187611 Force two-norm initial, final = 0.694775 4.0362e-06 Force max component initial, final = 0.662979 3.64193e-06 Final line search alpha, max atom move = 1 3.64193e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62532 | 0.62532 | 0.62532 | 0.0 | 85.14 Neigh | 0.040314 | 0.040314 | 0.040314 | 0.0 | 5.49 Comm | 0.018454 | 0.018454 | 0.018454 | 0.0 | 2.51 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.08 Other | | 0.04967 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 88 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 : 1073649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073649 -394.8482 -394.8482 -227.21665 -14.213162 -105.36655 -562.07024 -394.8482 0 1073700 -394.85252 -394.85252 -1.0904994 -5.8922203 0.40505944 2.2156626 -394.85252 0 1073800 -394.85271 -394.85271 -3.84872 3.1714257 -13.257914 -1.4596715 -394.85271 0 1073900 -394.85273 -394.85273 0.78871062 -0.73498014 3.6041055 -0.50299354 -394.85273 0 1074000 -394.85273 -394.85273 0.11216669 0.16313087 -0.02631243 0.19968163 -394.85273 0 1074100 -394.85273 -394.85273 0.051086825 0.033686044 0.07644491 0.043129522 -394.85273 0 1074161 -394.85273 -394.85273 -0.013618203 -0.010677944 0.0035106599 -0.033687325 -394.85273 0 Loop time of 0.616658 on 1 procs for 512 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.848201665 -394.852727145 -394.852727145 Force two-norm initial, final = 0.708936 5.86922e-05 Force max component initial, final = 0.676069 4.05238e-05 Final line search alpha, max atom move = 1 4.05238e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49919 | 0.49919 | 0.49919 | 0.0 | 80.95 Neigh | 0.044711 | 0.044711 | 0.044711 | 0.0 | 7.25 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 2.56 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.08 Other | | 0.05638 | | | 9.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1074161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074161 -394.92674 -394.92674 -193.73233 59.40449 -103.45584 -537.14563 -394.92674 0 1074200 -394.93054 -394.93054 32.274392 59.665081 27.419844 9.7382499 -394.93054 0 1074300 -394.93088 -394.93088 3.3937787 3.6217567 3.4249696 3.1346098 -394.93088 0 1074400 -394.93089 -394.93089 -0.14540221 -0.1100554 -0.033760598 -0.29239065 -394.93089 0 1074500 -394.93089 -394.93089 0.28256086 0.27114765 0.16469858 0.41183634 -394.93089 0 1074600 -394.93089 -394.93089 -0.064099468 -0.14156914 -0.10338883 0.052659574 -394.93089 0 1074700 -394.93089 -394.93089 -0.0018495309 -0.0028649061 -0.0022871584 -0.00039652827 -394.93089 0 1074800 -394.93089 -394.93089 -0.00081041918 -0.00023165758 -0.00067761067 -0.0015219893 -394.93089 0 1074900 -394.93089 -394.93089 -0.0067750862 -0.004136235 -0.0067996644 -0.0093893593 -394.93089 0 1075000 -394.93089 -394.93089 -0.00013015042 -0.00015576614 -1.0926896e-05 -0.00022375822 -394.93089 0 1075085 -394.93089 -394.93089 1.5773658e-07 7.7733585e-07 -4.7245696e-07 1.6833084e-07 -394.93089 0 Loop time of 1.50414 on 1 procs for 924 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.926743726 -394.93088766 -394.93088766 Force two-norm initial, final = 0.683405 1.84627e-09 Force max component initial, final = 0.64582 9.34109e-10 Final line search alpha, max atom move = 1 9.34109e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1788 | 1.1788 | 1.1788 | 0.0 | 78.37 Neigh | 0.10064 | 0.10064 | 0.10064 | 0.0 | 6.69 Comm | 0.052992 | 0.052992 | 0.052992 | 0.0 | 3.52 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.0010452 | 0.0010452 | 0.0010452 | 0.0 | 0.07 Other | | 0.1705 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1075085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075085 -395.01371 -395.01371 -141.24049 176.11054 -105.04856 -494.78346 -395.01371 0 1075100 -395.01681 -395.01681 0.29243661 6.4377016 -7.2383512 1.6779595 -395.01681 0 1075200 -395.01729 -395.01729 -9.8079222 -5.0993606 -21.895888 -2.428518 -395.01729 0 1075300 -395.0173 -395.0173 -0.9385187 -1.4993143 -1.5719825 0.25574072 -395.0173 0 1075400 -395.0173 -395.0173 -0.49267357 -0.82978183 -0.89507378 0.2468349 -395.0173 0 1075500 -395.0173 -395.0173 0.80045481 0.22358827 1.2750999 0.90267631 -395.0173 0 1075600 -395.0173 -395.0173 -0.010918227 -0.0091706778 -0.080602059 0.057018055 -395.0173 0 1075700 -395.0173 -395.0173 -0.012172739 -0.010904268 -0.0080250341 -0.017588914 -395.0173 0 1075800 -395.0173 -395.0173 -0.0071955774 -0.0075386552 -0.0065838201 -0.0074642569 -395.0173 0 1075900 -395.0173 -395.0173 -0.00010354264 -8.8012465e-05 -0.00012191514 -0.00010070032 -395.0173 0 1076000 -395.0173 -395.0173 -6.0202537e-07 6.3757991e-06 -9.2501253e-06 1.06825e-06 -395.0173 0 1076100 -395.0173 -395.0173 -3.4613821e-07 -2.4250694e-07 -3.5332922e-07 -4.4257847e-07 -395.0173 0 1076158 -395.0173 -395.0173 1.6950352e-08 1.8578545e-08 1.7990118e-08 1.4282392e-08 -395.0173 0 Loop time of 1.30912 on 1 procs for 1073 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.013710074 -395.017304677 -395.017304677 Force two-norm initial, final = 0.664167 4.28053e-11 Force max component initial, final = 0.59469 2.23162e-11 Final line search alpha, max atom move = 1 2.23162e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 87.05 Neigh | 0.040088 | 0.040088 | 0.040088 | 0.0 | 3.06 Comm | 0.032224 | 0.032224 | 0.032224 | 0.0 | 2.46 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.08 Other | | 0.09592 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1076158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076158 -395.10245 -395.10245 -146.65468 194.66733 -121.41903 -513.21233 -395.10245 0 1076200 -395.10632 -395.10632 28.911169 69.363384 15.548493 1.8216294 -395.10632 0 1076300 -395.10659 -395.10659 -32.250238 -21.170039 -12.145435 -63.435239 -395.10659 0 1076400 -395.10661 -395.10661 -0.39766621 0.41386569 -1.9608913 0.354027 -395.10661 0 1076500 -395.10661 -395.10661 0.78592278 0.97782567 0.81663047 0.56331221 -395.10661 0 1076600 -395.10661 -395.10661 0.26270637 0.1459639 0.34439286 0.29776234 -395.10661 0 1076700 -395.10661 -395.10661 0.12832055 0.03774674 0.20366037 0.14355453 -395.10661 0 1076800 -395.10661 -395.10661 0.10839775 0.12310181 0.12391748 0.078173944 -395.10661 0 1076900 -395.10661 -395.10661 -0.11187643 -0.079445099 -0.1266032 -0.12958098 -395.10661 0 1077000 -395.10661 -395.10661 -0.068706013 -0.09217925 -0.082203276 -0.031735513 -395.10661 0 1077100 -395.10661 -395.10661 -0.028685661 -0.017982893 -0.0097977464 -0.058276345 -395.10661 0 1077200 -395.10661 -395.10661 -0.035076877 -0.039760313 -0.025137106 -0.040333211 -395.10661 0 1077300 -395.10661 -395.10661 -0.0044196653 -0.0072019978 -0.0031913127 -0.0028656853 -395.10661 0 1077400 -395.10661 -395.10661 -0.00014252628 -0.00037424803 0.00033966664 -0.00039299745 -395.10661 0 1077500 -395.10661 -395.10661 -0.00084153418 -0.00094284086 -0.00055608543 -0.0010256763 -395.10661 0 1077600 -395.10661 -395.10661 -2.6379828e-05 -3.6521679e-05 -4.9249237e-05 6.6314323e-06 -395.10661 0 1077700 -395.10661 -395.10661 -2.4708996e-09 -1.0872439e-08 -4.8380433e-10 3.9435448e-09 -395.10661 0 1077772 -395.10661 -395.10661 -1.0333527e-08 -6.4967186e-09 -1.2106766e-08 -1.2397098e-08 -395.10661 0 Loop time of 3.19096 on 1 procs for 1614 steps with 116 atoms 54.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102453564 -395.106614055 -395.106614055 Force two-norm initial, final = 0.697292 2.39635e-11 Force max component initial, final = 0.6167 1.49016e-11 Final line search alpha, max atom move = 1 1.49016e-11 Iterations, force evaluations = 1614 3228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7537 | 2.7537 | 2.7537 | 0.0 | 86.30 Neigh | 0.084575 | 0.084575 | 0.084575 | 0.0 | 2.65 Comm | 0.096686 | 0.096686 | 0.096686 | 0.0 | 3.03 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.01 Modify | 0.0018437 | 0.0018437 | 0.0018437 | 0.0 | 0.06 Other | | 0.2538 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 97 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 : 1077772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077772 -395.19307 -395.19307 -253.8153 0.68903026 -144.86826 -617.26666 -395.19307 0 1077800 -395.19853 -395.19853 76.737172 89.038198 71.102331 70.070987 -395.19853 0 1077900 -395.19894 -395.19894 -5.6732415 -2.1163212 -10.3593 -4.5441029 -395.19894 0 1078000 -395.19895 -395.19895 0.70865032 -0.79737374 1.3178556 1.6054691 -395.19895 0 1078100 -395.19895 -395.19895 0.38240039 0.028232185 1.1864103 -0.06744131 -395.19895 0 1078200 -395.19895 -395.19895 -0.33089746 -0.44317312 0.098712408 -0.64823168 -395.19895 0 1078300 -395.19895 -395.19895 -0.10676693 -0.075999916 -0.058122229 -0.18617864 -395.19895 0 1078400 -395.19895 -395.19895 -0.03280998 -0.082499465 0.036049188 -0.051979663 -395.19895 0 1078456 -395.19895 -395.19895 -0.015249783 0.039766989 -0.048896044 -0.036620295 -395.19895 0 Loop time of 0.846066 on 1 procs for 684 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.193068868 -395.198953516 -395.198953516 Force two-norm initial, final = 0.789757 9.24426e-05 Force max component initial, final = 0.741558 5.87219e-05 Final line search alpha, max atom move = 1 5.87219e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71153 | 0.71153 | 0.71153 | 0.0 | 84.10 Neigh | 0.040603 | 0.040603 | 0.040603 | 0.0 | 4.80 Comm | 0.020571 | 0.020571 | 0.020571 | 0.0 | 2.43 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.02 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.09 Other | | 0.07247 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 88 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 : 1078456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078456 -395.28576 -395.28576 -332.72932 -222.54597 -137.45295 -638.18903 -395.28576 0 1078500 -395.29099 -395.29099 -7.8911899 -9.1175368 -7.7732492 -6.7827836 -395.29099 0 1078600 -395.29125 -395.29125 -1.4537652 0.21523188 -1.5311279 -3.0453995 -395.29125 0 1078700 -395.29125 -395.29125 -1.947663 -1.5605074 -1.2096773 -3.0728042 -395.29125 0 1078800 -395.29125 -395.29125 0.015831314 0.032196961 0.032561671 -0.01726469 -395.29125 0 1078900 -395.29125 -395.29125 -0.0013004324 -0.0012910423 -0.00053281622 -0.0020774388 -395.29125 0 1079000 -395.29125 -395.29125 0.00013399474 0.00012105082 0.00020400011 7.6933279e-05 -395.29125 0 1079100 -395.29125 -395.29125 1.0226124e-08 -5.6018903e-07 5.3929849e-07 5.1568911e-08 -395.29125 0 1079200 -395.29125 -395.29125 1.6003001e-10 -2.9696296e-09 2.3654301e-09 1.0842896e-09 -395.29125 0 1079300 -395.29125 -395.29125 -7.9992712e-10 -9.8801392e-10 -8.464566e-10 -5.6531085e-10 -395.29125 0 Loop time of 1.22069 on 1 procs for 844 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.285756783 -395.291252736 -395.291252736 Force two-norm initial, final = 0.855437 1.90336e-12 Force max component initial, final = 0.766409 1.18602e-12 Final line search alpha, max atom move = 1 1.18602e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0635 | 1.0635 | 1.0635 | 0.0 | 87.12 Neigh | 0.027916 | 0.027916 | 0.027916 | 0.0 | 2.29 Comm | 0.0446 | 0.0446 | 0.0446 | 0.0 | 3.65 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.01 Modify | 0.00083399 | 0.00083399 | 0.00083399 | 0.0 | 0.07 Other | | 0.08368 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1079300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079300 -395.36937 -395.36937 -355.20317 -395.55728 -103.63931 -566.41293 -395.36937 0 1079400 -395.37323 -395.37323 3.4844779 7.2921703 4.1025078 -0.94124454 -395.37323 0 1079500 -395.37326 -395.37326 -1.6854226 -1.9189388 -2.1935963 -0.9437326 -395.37326 0 1079600 -395.37326 -395.37326 0.20263062 -0.35539156 0.080144718 0.88313869 -395.37326 0 1079700 -395.37326 -395.37326 0.1074365 0.04977029 0.23707764 0.035461572 -395.37326 0 1079800 -395.37326 -395.37326 0.04836253 0.022693779 0.03772139 0.084672423 -395.37326 0 1079900 -395.37326 -395.37326 0.02857193 0.053913943 0.023282157 0.0085196897 -395.37326 0 1080000 -395.37326 -395.37326 0.025751152 0.061370119 0.0098824537 0.0060008839 -395.37326 0 1080064 -395.37326 -395.37326 0.0059801018 0.0060679436 0.0076402649 0.0042320967 -395.37326 0 Loop time of 0.895281 on 1 procs for 764 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 = -395.36937057 -395.373264427 -395.373264427 Force two-norm initial, final = 0.858869 1.91022e-05 Force max component initial, final = 0.67993 9.16581e-06 Final line search alpha, max atom move = 1 9.16581e-06 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7563 | 0.7563 | 0.7563 | 0.0 | 84.48 Neigh | 0.036375 | 0.036375 | 0.036375 | 0.0 | 4.06 Comm | 0.025105 | 0.025105 | 0.025105 | 0.0 | 2.80 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.10 Other | | 0.07648 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080064 -395.43304 -395.43304 -343.44701 -474.30313 -76.552807 -479.4851 -395.43304 0 1080100 -395.43563 -395.43563 41.565904 26.746776 10.255965 87.694972 -395.43563 0 1080200 -395.43581 -395.43581 -1.9063197 -1.2920739 -4.3259558 -0.10092947 -395.43581 0 1080300 -395.43581 -395.43581 0.33242034 0.56893818 0.41232217 0.016000675 -395.43581 0 1080400 -395.43581 -395.43581 -0.0067213591 -0.05900689 0.043352292 -0.0045094785 -395.43581 0 1080500 -395.43581 -395.43581 -0.041712803 -0.04535437 -0.032716735 -0.047067305 -395.43581 0 1080600 -395.43581 -395.43581 -0.0057106952 -0.0075175065 -0.0044344697 -0.0051801094 -395.43581 0 1080623 -395.43581 -395.43581 0.0022061841 0.00020514423 -8.105764e-05 0.0064944658 -395.43581 0 Loop time of 0.874426 on 1 procs for 559 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.433038293 -395.435808376 -395.435808376 Force two-norm initial, final = 0.828529 1.58633e-05 Force max component initial, final = 0.575345 7.7921e-06 Final line search alpha, max atom move = 1 7.7921e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75687 | 0.75687 | 0.75687 | 0.0 | 86.56 Neigh | 0.039663 | 0.039663 | 0.039663 | 0.0 | 4.54 Comm | 0.019498 | 0.019498 | 0.019498 | 0.0 | 2.23 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.02 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.08 Other | | 0.05756 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 78 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 : 1080623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080623 -395.47349 -395.47349 -257.32782 -390.74166 -39.174838 -342.06696 -395.47349 0 1080700 -395.47489 -395.47489 -1.866298 -5.3261751 -17.422682 17.149963 -395.47489 0 1080800 -395.47492 -395.47492 -0.3976695 -0.52886873 -0.31881257 -0.3453272 -395.47492 0 1080900 -395.47492 -395.47492 -1.0070648 -1.4475809 -0.6676032 -0.90601033 -395.47492 0 1081000 -395.47492 -395.47492 0.56052969 -0.015125766 0.47650824 1.2202066 -395.47492 0 1081100 -395.47492 -395.47492 0.028582258 -0.0037377456 0.10464458 -0.01516006 -395.47492 0 1081200 -395.47492 -395.47492 0.045109348 0.062254653 0.034207712 0.03886568 -395.47492 0 1081300 -395.47492 -395.47492 0.0078288153 0.0099210423 0.016137341 -0.0025719373 -395.47492 0 1081400 -395.47492 -395.47492 0.0047158152 0.0014466813 0.0066447755 0.0060559888 -395.47492 0 1081500 -395.47492 -395.47492 0.0011279895 0.00073000862 0.0015605556 0.0010934043 -395.47492 0 1081600 -395.47492 -395.47492 1.4716807e-05 6.9747012e-06 1.8901783e-05 1.8273937e-05 -395.47492 0 1081631 -395.47492 -395.47492 -1.8148973e-06 2.8273745e-06 -9.6050142e-06 1.3329478e-06 -395.47492 0 Loop time of 1.42127 on 1 procs for 1008 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.473488636 -395.474922062 -395.474922062 Force two-norm initial, final = 0.633086 1.22297e-08 Force max component initial, final = 0.468672 1.1514e-08 Final line search alpha, max atom move = 1 1.1514e-08 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2281 | 1.2281 | 1.2281 | 0.0 | 86.41 Neigh | 0.041639 | 0.041639 | 0.041639 | 0.0 | 2.93 Comm | 0.032038 | 0.032038 | 0.032038 | 0.0 | 2.25 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.08 Other | | 0.1181 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1081631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081631 -395.49092 -395.49092 -115.99657 -214.97291 15.675023 -148.69181 -395.49092 0 1081700 -395.49122 -395.49122 -4.3121324 -2.5079335 -7.2585031 -3.1699607 -395.49122 0 1081800 -395.49122 -395.49122 -0.5099105 1.1357562 -2.5428407 -0.122647 -395.49122 0 1081900 -395.49123 -395.49123 -1.0634559 -0.76313478 -1.0833184 -1.3439145 -395.49123 0 1082000 -395.49123 -395.49123 -1.5857014 -1.947287 -1.3684808 -1.4413365 -395.49123 0 1082100 -395.49123 -395.49123 -0.0012568588 0.0044051277 -0.012422083 0.0042463786 -395.49123 0 1082200 -395.49123 -395.49123 -0.029502514 -0.018587342 -0.046769243 -0.023150957 -395.49123 0 1082300 -395.49123 -395.49123 0.0022912947 0.0076004567 -0.0025270628 0.0018004902 -395.49123 0 1082328 -395.49123 -395.49123 -4.7210097e-05 8.5286414e-05 0.0011269631 -0.0013538798 -395.49123 0 Loop time of 1.20999 on 1 procs for 697 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.490915162 -395.49122588 -395.49122588 Force two-norm initial, final = 0.317032 3.67851e-06 Force max component initial, final = 0.257763 1.62328e-06 Final line search alpha, max atom move = 1 1.62328e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0686 | 1.0686 | 1.0686 | 0.0 | 88.31 Neigh | 0.035912 | 0.035912 | 0.035912 | 0.0 | 2.97 Comm | 0.018513 | 0.018513 | 0.018513 | 0.0 | 1.53 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.06 Other | | 0.08619 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1082328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082328 -395.48622 -395.48622 43.300179 -16.777694 85.845521 60.83271 -395.48622 0 1082400 -395.4863 -395.4863 -0.96090993 -3.2431277 -0.44163477 0.80203266 -395.4863 0 1082500 -395.48631 -395.48631 -0.44947034 -0.090182139 -0.60187402 -0.65635486 -395.48631 0 1082600 -395.48631 -395.48631 -0.011155113 -0.46407259 -0.19648001 0.62708727 -395.48631 0 1082700 -395.48631 -395.48631 -0.085855275 -0.4208438 0.2329188 -0.069640826 -395.48631 0 1082800 -395.48631 -395.48631 0.04270246 0.025769439 0.00793277 0.094405169 -395.48631 0 1082900 -395.48631 -395.48631 0.035266224 0.0062551188 0.0857844 0.013759154 -395.48631 0 1083000 -395.48631 -395.48631 0.058739801 0.041999349 0.051523534 0.082696519 -395.48631 0 1083039 -395.48631 -395.48631 0.011521 0.033123566 -0.0073019435 0.0087413779 -395.48631 0 Loop time of 1.00834 on 1 procs for 711 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.486217924 -395.486309643 -395.486309643 Force two-norm initial, final = 0.130009 7.16198e-05 Force max component initial, final = 0.102917 3.9716e-05 Final line search alpha, max atom move = 1 3.9716e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87147 | 0.87147 | 0.87147 | 0.0 | 86.43 Neigh | 0.015824 | 0.015824 | 0.015824 | 0.0 | 1.57 Comm | 0.032637 | 0.032637 | 0.032637 | 0.0 | 3.24 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00072908 | 0.00072908 | 0.00072908 | 0.0 | 0.07 Other | | 0.08755 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083039 -395.46041 -395.46041 169.19971 128.43746 162.05843 217.10324 -395.46041 0 1083100 -395.46084 -395.46084 -6.3896956 -10.375189 -9.5577253 0.7638278 -395.46084 0 1083200 -395.46085 -395.46085 -0.53748402 -0.99430579 -0.226918 -0.39122825 -395.46085 0 1083300 -395.46085 -395.46085 0.19676915 0.48632002 -0.12427637 0.22826381 -395.46085 0 1083400 -395.46085 -395.46085 -2.0038085 -2.7505841 -1.2224165 -2.0384248 -395.46085 0 1083500 -395.46085 -395.46085 -0.12117157 -0.27217917 -0.040211164 -0.05112438 -395.46085 0 1083600 -395.46085 -395.46085 -0.04974289 -0.0028791701 -0.051982963 -0.094366537 -395.46085 0 1083700 -395.46085 -395.46085 -0.036467591 -0.070426785 -0.0053907632 -0.033585226 -395.46085 0 1083800 -395.46085 -395.46085 0.017855386 0.0096654262 0.027277585 0.016623147 -395.46085 0 1083900 -395.46085 -395.46085 0.0018239613 0.0031896607 0.0012808457 0.0010013775 -395.46085 0 1083968 -395.46085 -395.46085 0.0045437699 0.0063055575 0.0024399822 0.00488577 -395.46085 0 Loop time of 1.36196 on 1 procs for 929 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.460410717 -395.460852635 -395.460852635 Force two-norm initial, final = 0.363854 1.03887e-05 Force max component initial, final = 0.260291 7.56139e-06 Final line search alpha, max atom move = 1 7.56139e-06 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 87.05 Neigh | 0.017721 | 0.017721 | 0.017721 | 0.0 | 1.30 Comm | 0.04668 | 0.04668 | 0.04668 | 0.0 | 3.43 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.07 Other | | 0.1108 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 38 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 : 1083968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083968 -395.41452 -395.41452 237.86248 182.48625 227.24828 303.8529 -395.41452 0 1084000 -395.41525 -395.41525 -6.7271086 -8.9028111 -1.2652167 -10.013298 -395.41525 0 1084100 -395.41532 -395.41532 0.52091472 -0.25270472 1.0665417 0.74890722 -395.41532 0 1084200 -395.41532 -395.41532 1.0255999 1.0284136 1.0721467 0.97623942 -395.41532 0 1084300 -395.41532 -395.41532 -0.014050328 -0.048552361 -0.27267574 0.27907712 -395.41532 0 1084400 -395.41532 -395.41532 0.058073675 0.088197557 0.055103453 0.030920014 -395.41532 0 1084500 -395.41532 -395.41532 0.026800797 0.01492057 0.017743828 0.047737993 -395.41532 0 1084600 -395.41532 -395.41532 0.029057904 0.0019984299 0.059236757 0.025938525 -395.41532 0 1084700 -395.41532 -395.41532 -0.016821424 -0.012908896 -0.021708883 -0.015846493 -395.41532 0 1084800 -395.41532 -395.41532 -0.0033181215 -0.016352996 -0.00098716408 0.0073857958 -395.41532 0 1084900 -395.41532 -395.41532 -0.00050432161 0.0018366754 -0.0034133961 6.375586e-05 -395.41532 0 1085000 -395.41532 -395.41532 -0.00043188763 0.0017766049 -0.00024890535 -0.0028233624 -395.41532 0 1085100 -395.41532 -395.41532 3.3458412e-05 2.3686541e-05 2.7898636e-05 4.8790058e-05 -395.41532 0 1085200 -395.41532 -395.41532 1.3041518e-08 1.2869723e-08 1.2019742e-08 1.4235089e-08 -395.41532 0 1085300 -395.41532 -395.41532 1.0693601e-08 1.097819e-08 1.4857829e-09 1.9616829e-08 -395.41532 0 1085326 -395.41532 -395.41532 1.1542826e-09 -8.4798851e-11 2.4911555e-09 1.0564912e-09 -395.41532 0 Loop time of 1.93933 on 1 procs for 1358 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.414517633 -395.415323585 -395.415323585 Force two-norm initial, final = 0.51059 3.44118e-12 Force max component initial, final = 0.364372 2.9879e-12 Final line search alpha, max atom move = 1 2.9879e-12 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6699 | 1.6699 | 1.6699 | 0.0 | 86.10 Neigh | 0.034428 | 0.034428 | 0.034428 | 0.0 | 1.78 Comm | 0.054958 | 0.054958 | 0.054958 | 0.0 | 2.83 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.02 Modify | 0.0015187 | 0.0015187 | 0.0015187 | 0.0 | 0.08 Other | | 0.1783 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1085326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085326 -395.35255 -395.35255 278.72446 193.26001 260.12161 382.79176 -395.35255 0 1085400 -395.35396 -395.35396 12.29757 -1.7581047 32.797025 5.8537888 -395.35396 0 1085500 -395.35401 -395.35401 -0.66916734 1.9048384 -2.4892339 -1.4231066 -395.35401 0 1085600 -395.35401 -395.35401 1.5240688 2.3396999 0.074863419 2.1576432 -395.35401 0 1085700 -395.35401 -395.35401 0.13694131 0.2368176 0.13323873 0.040767593 -395.35401 0 1085800 -395.35401 -395.35401 -0.11685873 -0.15880423 -0.028171383 -0.16360059 -395.35401 0 1085900 -395.35401 -395.35401 -0.068753312 -0.025372981 -0.032952911 -0.14793404 -395.35401 0 1085927 -395.35401 -395.35401 -0.056067315 -0.031956673 -0.061182778 -0.075062495 -395.35401 0 Loop time of 0.950341 on 1 procs for 601 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.352550806 -395.354012853 -395.354012853 Force two-norm initial, final = 0.610134 0.000125444 Force max component initial, final = 0.459164 9.00487e-05 Final line search alpha, max atom move = 1 9.00487e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82747 | 0.82747 | 0.82747 | 0.0 | 87.07 Neigh | 0.027962 | 0.027962 | 0.027962 | 0.0 | 2.94 Comm | 0.034787 | 0.034787 | 0.034787 | 0.0 | 3.66 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.07 Other | | 0.0593 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1085927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085927 -395.28584 -395.28584 310.98439 214.04262 262.01802 456.89251 -395.28584 0 1086000 -395.2882 -395.2882 -4.9968706 -12.713115 -0.87454623 -1.4029507 -395.2882 0 1086100 -395.28828 -395.28828 0.0095784496 0.054366986 0.0054115053 -0.031043142 -395.28828 0 1086200 -395.28829 -395.28829 -0.01404246 0.06564121 -0.0033266549 -0.10444193 -395.28829 0 1086300 -395.28829 -395.28829 0.0025206242 -0.0051287088 -0.0030583001 0.015748881 -395.28829 0 1086400 -395.28829 -395.28829 0.0025122476 -0.013069729 0.045553349 -0.024946878 -395.28829 0 1086500 -395.28829 -395.28829 -5.7858991e-05 -1.3638029e-05 -2.3326596e-07 -0.00015970568 -395.28829 0 1086600 -395.28829 -395.28829 2.8585382e-07 3.1346584e-06 1.6642311e-06 -3.9413281e-06 -395.28829 0 1086700 -395.28829 -395.28829 -2.6216553e-08 -3.227984e-08 -6.5689408e-08 1.9319589e-08 -395.28829 0 1086800 -395.28829 -395.28829 -2.9937035e-09 2.5634095e-09 -7.0160939e-09 -4.5284261e-09 -395.28829 0 1086872 -395.28829 -395.28829 1.8869664e-10 2.1130185e-10 2.3354173e-10 1.2124633e-10 -395.28829 0 Loop time of 1.65452 on 1 procs for 945 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.28583909 -395.288285471 -395.288285471 Force two-norm initial, final = 0.694405 6.91681e-13 Force max component initial, final = 0.548243 2.80348e-13 Final line search alpha, max atom move = 1 2.80348e-13 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3933 | 1.3933 | 1.3933 | 0.0 | 84.21 Neigh | 0.081204 | 0.081204 | 0.081204 | 0.0 | 4.91 Comm | 0.026192 | 0.026192 | 0.026192 | 0.0 | 1.58 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.06 Other | | 0.1527 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1086872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086872 -395.22548 -395.22548 239.31961 132.54393 227.79285 357.62206 -395.22548 0 1086900 -395.22686 -395.22686 -7.2570761 -8.8862625 -0.12403296 -12.760933 -395.22686 0 1087000 -395.22701 -395.22701 -0.71701547 -0.32003989 -0.95097427 -0.88003227 -395.22701 0 1087100 -395.22701 -395.22701 -0.32633357 -0.61216298 -0.2069942 -0.15984353 -395.22701 0 1087200 -395.22701 -395.22701 0.11977413 0.079663374 -0.049684893 0.32934391 -395.22701 0 1087300 -395.22701 -395.22701 -0.0050020097 0.14069417 -0.037488645 -0.11821156 -395.22701 0 1087400 -395.22701 -395.22701 -0.017998224 -0.0025653817 -0.037514863 -0.013914427 -395.22701 0 1087500 -395.22701 -395.22701 -0.010349582 -0.0090303503 -0.012352614 -0.0096657832 -395.22701 0 1087600 -395.22701 -395.22701 -0.00046923713 -0.0010382227 0.0004418449 -0.0008113336 -395.22701 0 1087700 -395.22701 -395.22701 -6.9816952e-05 -0.00052382793 0.0010820676 -0.00076769049 -395.22701 0 1087800 -395.22701 -395.22701 -0.00019413298 -0.00031382475 -0.00010005606 -0.00016851812 -395.22701 0 1087900 -395.22701 -395.22701 -2.043757e-06 -5.3824359e-06 1.7743284e-06 -2.5231634e-06 -395.22701 0 1088000 -395.22701 -395.22701 -9.2401365e-10 2.1382257e-09 -4.53309e-09 -3.771766e-10 -395.22701 0 1088048 -395.22701 -395.22701 3.0688632e-10 -3.3309881e-09 3.3533008e-09 8.9834631e-10 -395.22701 0 Loop time of 1.84677 on 1 procs for 1176 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.225476212 -395.227006756 -395.227006756 Force two-norm initial, final = 0.542443 1.19939e-11 Force max component initial, final = 0.42931 4.02663e-12 Final line search alpha, max atom move = 1 4.02663e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6577 | 1.6577 | 1.6577 | 0.0 | 89.76 Neigh | 0.039464 | 0.039464 | 0.039464 | 0.0 | 2.14 Comm | 0.045532 | 0.045532 | 0.045532 | 0.0 | 2.47 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.06 Other | | 0.1027 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 86 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 : 1088048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088048 -395.17334 -395.17334 152.69866 46.823804 166.44821 244.82395 -395.17334 0 1088100 -395.17399 -395.17399 -1.4160417 -1.7451693 0.25363193 -2.7565877 -395.17399 0 1088200 -395.17404 -395.17404 -0.36120298 -0.27715371 -0.42479849 -0.38165675 -395.17404 0 1088300 -395.17404 -395.17404 -0.13236266 -0.24440342 -0.10820979 -0.044474765 -395.17404 0 1088400 -395.17404 -395.17404 0.00070820468 0.0010008603 -0.00058148028 0.001705234 -395.17404 0 1088500 -395.17404 -395.17404 0.00051291227 0.002090772 0.0013489593 -0.0019009945 -395.17404 0 1088600 -395.17404 -395.17404 0.00012501693 0.00026534973 7.6508617e-05 3.3192454e-05 -395.17404 0 1088700 -395.17404 -395.17404 7.8298414e-06 6.9400042e-06 7.3711122e-06 9.1784076e-06 -395.17404 0 1088800 -395.17404 -395.17404 8.672688e-09 4.1128611e-08 4.7173739e-07 -4.8684794e-07 -395.17404 0 1088900 -395.17404 -395.17404 5.9493871e-08 2.8915901e-08 3.8357419e-08 1.1120829e-07 -395.17404 0 1088929 -395.17404 -395.17404 -7.059342e-10 8.2698452e-09 1.4741146e-09 -1.1861762e-08 -395.17404 0 Loop time of 1.69258 on 1 procs for 881 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.173341042 -395.174036529 -395.174036529 Force two-norm initial, final = 0.365166 1.93821e-11 Force max component initial, final = 0.294005 1.42453e-11 Final line search alpha, max atom move = 1 1.42453e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4039 | 1.4039 | 1.4039 | 0.0 | 82.94 Neigh | 0.066268 | 0.066268 | 0.066268 | 0.0 | 3.92 Comm | 0.039423 | 0.039423 | 0.039423 | 0.0 | 2.33 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.05 Other | | 0.182 | | | 10.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1088929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088929 -395.13434 -395.13434 85.981229 2.9762534 87.271013 167.69642 -395.13434 0 1089000 -395.13462 -395.13462 4.091201 3.3494247 4.1953053 4.728873 -395.13462 0 1089100 -395.13463 -395.13463 -0.13907146 -0.048493637 0.58290507 -0.9516258 -395.13463 0 1089200 -395.13463 -395.13463 1.2059049 0.67668589 1.5045458 1.436483 -395.13463 0 1089300 -395.13463 -395.13463 0.076937202 0.41468603 0.02353116 -0.20740559 -395.13463 0 1089400 -395.13463 -395.13463 -0.0032418424 -0.00071035457 -0.0042477807 -0.0047673918 -395.13463 0 1089419 -395.13463 -395.13463 0.02331237 0.013002785 0.036878383 0.020055941 -395.13463 0 Loop time of 0.594232 on 1 procs for 490 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.134337597 -395.134627624 -395.134627624 Force two-norm initial, final = 0.229809 5.33507e-05 Force max component initial, final = 0.201434 4.43031e-05 Final line search alpha, max atom move = 1 4.43031e-05 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47437 | 0.47437 | 0.47437 | 0.0 | 79.83 Neigh | 0.036183 | 0.036183 | 0.036183 | 0.0 | 6.09 Comm | 0.044968 | 0.044968 | 0.044968 | 0.0 | 7.57 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.08 Other | | 0.03814 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1089419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089419 -395.11275 -395.11275 24.915562 -22.1362 -1.9895864 98.872473 -395.11275 0 1089500 -395.11282 -395.11282 5.9638339 1.9479521 10.778535 5.1650144 -395.11282 0 1089600 -395.11282 -395.11282 0.28387617 0.31233689 0.64676492 -0.10747331 -395.11282 0 1089700 -395.11282 -395.11282 -0.052142303 -0.14109019 0.043350604 -0.058687322 -395.11282 0 1089800 -395.11282 -395.11282 -0.05782312 -0.072247888 -0.10388646 0.0026649891 -395.11282 0 1089900 -395.11282 -395.11282 -0.058826444 -0.19255482 -0.0044821288 0.020557613 -395.11282 0 1090000 -395.11282 -395.11282 -0.027484779 -0.0062348751 -0.041025795 -0.035193669 -395.11282 0 1090100 -395.11282 -395.11282 -0.00064745927 -0.0017871298 0.0010926747 -0.0012479228 -395.11282 0 1090200 -395.11282 -395.11282 1.8018826e-06 2.5349356e-05 -2.1941304e-05 1.9975954e-06 -395.11282 0 1090300 -395.11282 -395.11282 3.4621273e-08 2.7814303e-08 4.0736742e-08 3.5312773e-08 -395.11282 0 1090400 -395.11282 -395.11282 -2.6795544e-08 -2.2371781e-08 -4.4821587e-08 -1.3193264e-08 -395.11282 0 1090409 -395.11282 -395.11282 -1.4039325e-08 -1.7561435e-08 -2.1191788e-08 -3.3647511e-09 -395.11282 0 Loop time of 1.41566 on 1 procs for 990 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112750098 -395.112822492 -395.112822492 Force two-norm initial, final = 0.122532 3.48249e-11 Force max component initial, final = 0.118782 2.54612e-11 Final line search alpha, max atom move = 1 2.54612e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.277 | 1.277 | 1.277 | 0.0 | 90.21 Neigh | 0.013056 | 0.013056 | 0.013056 | 0.0 | 0.92 Comm | 0.03709 | 0.03709 | 0.03709 | 0.0 | 2.62 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.07 Other | | 0.08736 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1090409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090409 -395.10958 -395.10958 -40.088241 -50.930127 -93.578664 24.244067 -395.10958 0 1090500 -395.10964 -395.10964 -0.42469449 -0.44983189 -0.44000738 -0.3842442 -395.10964 0 1090600 -395.10964 -395.10964 -0.2753445 0.089217317 -0.099559838 -0.81569099 -395.10964 0 1090700 -395.10964 -395.10964 -0.086600633 0.066194054 -0.0080328396 -0.31796311 -395.10964 0 1090800 -395.10964 -395.10964 -0.036546826 0.014498336 -0.077465271 -0.046673543 -395.10964 0 1090900 -395.10964 -395.10964 0.0014273268 0.00077814978 -0.0019999379 0.0055037687 -395.10964 0 1091000 -395.10964 -395.10964 0.00016729899 -0.00052039946 9.5868818e-06 0.0010127096 -395.10964 0 1091025 -395.10964 -395.10964 -0.00020072496 -0.00020040282 5.9405193e-05 -0.00046117725 -395.10964 0 Loop time of 0.876454 on 1 procs for 616 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.109581768 -395.109640131 -395.109640131 Force two-norm initial, final = 0.133284 6.3857e-07 Force max component initial, final = 0.112428 5.53988e-07 Final line search alpha, max atom move = 1 5.53988e-07 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76958 | 0.76958 | 0.76958 | 0.0 | 87.81 Neigh | 0.004631 | 0.004631 | 0.004631 | 0.0 | 0.53 Comm | 0.014841 | 0.014841 | 0.014841 | 0.0 | 1.69 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.02 Modify | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.07 Other | | 0.08662 | | | 9.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1091025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091025 -395.12261 -395.12261 -115.5133 -101.83966 -176.99148 -67.70877 -395.12261 0 1091100 -395.12293 -395.12293 3.1601477 -1.5901848 3.1263985 7.9442294 -395.12293 0 1091200 -395.12294 -395.12294 0.10579653 -0.90634451 0.32117317 0.90256092 -395.12294 0 1091300 -395.12294 -395.12294 -0.46920094 -0.29049677 -1.5814702 0.46436416 -395.12294 0 1091400 -395.12294 -395.12294 0.00413012 0.027666585 -0.0020711505 -0.013205074 -395.12294 0 1091500 -395.12294 -395.12294 0.00067252671 0.00071717431 -0.0038788101 0.0051792159 -395.12294 0 1091600 -395.12294 -395.12294 0.00025726715 0.00033005554 0.00087106585 -0.00042931996 -395.12294 0 1091700 -395.12294 -395.12294 4.3606039e-05 3.8496802e-05 3.3552597e-05 5.8768718e-05 -395.12294 0 1091780 -395.12294 -395.12294 2.0471622e-07 1.105107e-07 1.7936993e-07 3.2426803e-07 -395.12294 0 Loop time of 1.1724 on 1 procs for 755 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12261463 -395.122938078 -395.122938078 Force two-norm initial, final = 0.263347 5.63199e-10 Force max component initial, final = 0.212627 3.89478e-10 Final line search alpha, max atom move = 1 3.89478e-10 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99586 | 0.99586 | 0.99586 | 0.0 | 84.94 Neigh | 0.016154 | 0.016154 | 0.016154 | 0.0 | 1.38 Comm | 0.053005 | 0.053005 | 0.053005 | 0.0 | 4.52 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.0007906 | 0.0007906 | 0.0007906 | 0.0 | 0.07 Other | | 0.1064 | | | 9.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1091780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091780 -395.14784 -395.14784 -201.81226 -181.48778 -239.16966 -184.77935 -395.14784 0 1091800 -395.14871 -395.14871 2.9930269 1.8454848 9.4322397 -2.2986439 -395.14871 0 1091900 -395.14885 -395.14885 -9.7413487 -12.873117 -6.2961621 -10.054767 -395.14885 0 1092000 -395.14886 -395.14886 0.40756166 0.16559654 0.90810028 0.14898816 -395.14886 0 1092100 -395.14886 -395.14886 0.10705716 0.28190294 0.03422635 0.0050421963 -395.14886 0 1092200 -395.14886 -395.14886 -0.20119393 -0.33959318 -0.15045347 -0.11353513 -395.14886 0 1092300 -395.14886 -395.14886 -0.042769426 -0.024868749 -0.059108205 -0.044331325 -395.14886 0 1092400 -395.14886 -395.14886 -0.029663231 -0.022718188 -0.049079644 -0.017191861 -395.14886 0 1092500 -395.14886 -395.14886 -0.085831135 -0.036889701 -0.082219289 -0.13838442 -395.14886 0 1092600 -395.14886 -395.14886 0.001489095 -0.0008350252 0.0012681476 0.0040341626 -395.14886 0 1092700 -395.14886 -395.14886 -2.1412557e-06 2.5490286e-06 8.1201005e-06 -1.7092896e-05 -395.14886 0 1092800 -395.14886 -395.14886 -3.1781536e-07 -1.2909936e-06 -4.6189441e-07 7.9944196e-07 -395.14886 0 1092900 -395.14886 -395.14886 -2.4808284e-07 -1.6109438e-07 -2.8468945e-07 -2.9846468e-07 -395.14886 0 1092949 -395.14886 -395.14886 -2.0370861e-09 -3.2866916e-09 -2.180608e-09 -6.4395868e-10 -395.14886 0 Loop time of 1.83172 on 1 procs for 1169 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.147840587 -395.148860544 -395.148860544 Force two-norm initial, final = 0.431719 5.56159e-12 Force max component initial, final = 0.287266 3.94679e-12 Final line search alpha, max atom move = 1 3.94679e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5694 | 1.5694 | 1.5694 | 0.0 | 85.68 Neigh | 0.05371 | 0.05371 | 0.05371 | 0.0 | 2.93 Comm | 0.031529 | 0.031529 | 0.031529 | 0.0 | 1.72 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.07 Other | | 0.1756 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1092949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092949 -395.18248 -395.18248 -279.02693 -260.79074 -265.62666 -310.66339 -395.18248 0 1093000 -395.18448 -395.18448 -9.6168063 13.056648 -29.008043 -12.899025 -395.18448 0 1093100 -395.18454 -395.18454 -0.36726965 -1.4615253 0.42081066 -0.061094299 -395.18454 0 1093200 -395.18454 -395.18454 -0.035105852 -0.015832883 -0.12738659 0.037901914 -395.18454 0 1093300 -395.18454 -395.18454 0.033726347 0.056228232 0.062419897 -0.017469088 -395.18454 0 1093400 -395.18454 -395.18454 0.0022487233 -0.00090891022 -0.0046547305 0.012309811 -395.18454 0 1093500 -395.18454 -395.18454 0.00022975956 -0.0029638841 -0.0015866927 0.0052398555 -395.18454 0 1093600 -395.18454 -395.18454 0.0053016372 0.0047881665 0.0051240374 0.0059927076 -395.18454 0 1093700 -395.18454 -395.18454 -2.4687939e-05 -1.1508507e-05 -5.1105785e-05 -1.1449524e-05 -395.18454 0 1093800 -395.18454 -395.18454 -2.9183006e-08 -8.3506445e-07 2.0744306e-06 -1.3269152e-06 -395.18454 0 1093900 -395.18454 -395.18454 -9.5233405e-09 -3.4449467e-08 -1.1620815e-09 7.0415272e-09 -395.18454 0 Loop time of 1.64355 on 1 procs for 951 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.182484377 -395.184538505 -395.184538505 Force two-norm initial, final = 0.594317 4.25395e-11 Force max component initial, final = 0.37301 4.13517e-11 Final line search alpha, max atom move = 1 4.13517e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 87.04 Neigh | 0.026574 | 0.026574 | 0.026574 | 0.0 | 1.62 Comm | 0.042748 | 0.042748 | 0.042748 | 0.0 | 2.60 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.06 Other | | 0.1426 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 66 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 : 1093900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093900 -395.22144 -395.22144 -239.59198 -202.98604 -256.43528 -259.35462 -395.22144 0 1094000 -395.2226 -395.2226 -4.9685547 -11.564049 0.025133348 -3.3667484 -395.2226 0 1094100 -395.22261 -395.22261 0.013616442 0.2602535 0.79593777 -1.015342 -395.22261 0 1094200 -395.22261 -395.22261 -0.26230974 -1.3819241 1.2008933 -0.60589847 -395.22261 0 1094300 -395.22261 -395.22261 0.24887444 0.27318012 0.18352507 0.28991812 -395.22261 0 1094400 -395.22261 -395.22261 0.0075960094 0.015705974 0.028037044 -0.020954989 -395.22261 0 1094500 -395.22261 -395.22261 0.00024023331 0.00037966607 0.00061945168 -0.00027841784 -395.22261 0 1094600 -395.22261 -395.22261 8.4685419e-05 8.1309659e-05 3.5326205e-05 0.00013742039 -395.22261 0 1094700 -395.22261 -395.22261 9.3491166e-08 9.6096944e-08 1.2704521e-07 5.7331341e-08 -395.22261 0 1094774 -395.22261 -395.22261 -1.1729761e-08 -1.2609644e-08 -1.0460778e-08 -1.211886e-08 -395.22261 0 Loop time of 1.3925 on 1 procs for 874 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.221440774 -395.222614362 -395.222614362 Force two-norm initial, final = 0.509942 2.46496e-11 Force max component initial, final = 0.311264 1.51293e-11 Final line search alpha, max atom move = 1 1.51293e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2104 | 1.2104 | 1.2104 | 0.0 | 86.93 Neigh | 0.073792 | 0.073792 | 0.073792 | 0.0 | 5.30 Comm | 0.026176 | 0.026176 | 0.026176 | 0.0 | 1.88 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.07 Other | | 0.08085 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1094774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094774 -395.25155 -395.25155 -171.91591 -127.67227 -221.44644 -166.62901 -395.25155 0 1094800 -395.25194 -395.25194 2.2261053 -3.445225 5.9610169 4.162524 -395.25194 0 1094900 -395.25199 -395.25199 0.041900008 -0.34940231 0.22236918 0.25273315 -395.25199 0 1095000 -395.25199 -395.25199 0.028162441 -0.0009000454 0.04807133 0.037316037 -395.25199 0 1095100 -395.25199 -395.25199 0.038755456 0.00042367525 0.11202506 0.0038176327 -395.25199 0 1095200 -395.25199 -395.25199 -0.0033219317 0.0083171734 0.0075757888 -0.025858757 -395.25199 0 1095300 -395.25199 -395.25199 0.00039653335 0.00011772115 0.0002219093 0.0008499696 -395.25199 0 1095400 -395.25199 -395.25199 -0.00035834769 -0.00037558098 -0.00043190244 -0.00026755965 -395.25199 0 1095500 -395.25199 -395.25199 -1.5352345e-07 -5.4156486e-06 5.0715746e-06 -1.1649636e-07 -395.25199 0 1095567 -395.25199 -395.25199 -2.3867252e-08 -3.1469687e-08 -1.7889817e-08 -2.224225e-08 -395.25199 0 Loop time of 0.904698 on 1 procs for 793 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.251547153 -395.251994882 -395.251994882 Force two-norm initial, final = 0.370664 5.18864e-11 Force max component initial, final = 0.265677 3.77465e-11 Final line search alpha, max atom move = 1 3.77465e-11 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80548 | 0.80548 | 0.80548 | 0.0 | 89.03 Neigh | 0.010237 | 0.010237 | 0.010237 | 0.0 | 1.13 Comm | 0.021274 | 0.021274 | 0.021274 | 0.0 | 2.35 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00079274 | 0.00079274 | 0.00079274 | 0.0 | 0.09 Other | | 0.06674 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1095567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095567 -395.26785 -395.26785 -106.37417 -48.460218 -163.41104 -107.25125 -395.26785 0 1095600 -395.26803 -395.26803 -10.221001 -13.169481 4.1817354 -21.675258 -395.26803 0 1095700 -395.26804 -395.26804 -0.021733169 -0.18866166 0.00058208397 0.12288007 -395.26804 0 1095800 -395.26804 -395.26804 -0.35308158 -0.98446646 -1.161813 1.0870348 -395.26804 0 1095900 -395.26804 -395.26804 -0.062680703 0.021007627 -0.008188278 -0.20086146 -395.26804 0 1096000 -395.26804 -395.26804 0.0070797034 0.02162307 -0.0027283396 0.0023443796 -395.26804 0 1096100 -395.26804 -395.26804 0.010221206 0.019152708 0.00020788584 0.011303024 -395.26804 0 1096200 -395.26804 -395.26804 0.0034399599 0.0034592533 0.00096567744 0.0058949491 -395.26804 0 1096300 -395.26804 -395.26804 0.00036016106 0.001078719 -0.00025044525 0.00025220942 -395.26804 0 1096400 -395.26804 -395.26804 7.9159075e-05 8.8252856e-05 4.8347367e-05 0.000100877 -395.26804 0 1096500 -395.26804 -395.26804 2.8239405e-08 1.3766741e-06 -1.6706654e-07 -1.1248894e-06 -395.26804 0 1096600 -395.26804 -395.26804 -3.5239941e-08 -2.4590374e-08 3.9473431e-09 -8.5076792e-08 -395.26804 0 1096626 -395.26804 -395.26804 -6.1836398e-09 -1.0699434e-08 -6.4262415e-09 -1.4252441e-09 -395.26804 0 Loop time of 1.6839 on 1 procs for 1059 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267851826 -395.268043999 -395.268043999 Force two-norm initial, final = 0.244302 1.54399e-11 Force max component initial, final = 0.196002 1.28307e-11 Final line search alpha, max atom move = 1 1.28307e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4482 | 1.4482 | 1.4482 | 0.0 | 86.00 Neigh | 0.021909 | 0.021909 | 0.021909 | 0.0 | 1.30 Comm | 0.042613 | 0.042613 | 0.042613 | 0.0 | 2.53 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.07 Other | | 0.1698 | | | 10.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1096626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096626 -395.26998 -395.26998 -20.097098 74.343411 -106.70876 -27.925941 -395.26998 0 1096700 -395.27002 -395.27002 0.28055155 0.075220743 1.6855224 -0.9190885 -395.27002 0 1096800 -395.27002 -395.27002 0.064641705 1.0289155 0.18609891 -1.0210893 -395.27002 0 1096900 -395.27002 -395.27002 -0.19755068 -0.12372447 -0.26501655 -0.20391103 -395.27002 0 1097000 -395.27002 -395.27002 0.15371869 0.1039938 0.25148764 0.10567463 -395.27002 0 1097100 -395.27002 -395.27002 -0.014526267 -0.037520306 -0.0038481251 -0.0022103702 -395.27002 0 1097200 -395.27002 -395.27002 -0.0058643254 -0.012550298 0.0043341355 -0.0093768133 -395.27002 0 1097300 -395.27002 -395.27002 -0.010311621 -0.027374394 -0.0057494025 0.0021889336 -395.27002 0 1097400 -395.27002 -395.27002 -0.0097423353 -0.0094059622 -0.0093806248 -0.010440419 -395.27002 0 1097500 -395.27002 -395.27002 -4.2944537e-05 -9.4152145e-05 -8.3973394e-06 -2.6284126e-05 -395.27002 0 1097600 -395.27002 -395.27002 -3.6846151e-05 -4.0612301e-05 -4.9995338e-05 -1.9930815e-05 -395.27002 0 1097700 -395.27002 -395.27002 1.6452337e-06 1.2252245e-06 2.0406064e-06 1.6698702e-06 -395.27002 0 1097764 -395.27002 -395.27002 3.2148814e-09 2.4437343e-08 8.7445344e-09 -2.3537233e-08 -395.27002 0 Loop time of 1.56106 on 1 procs for 1138 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.269978848 -395.27002343 -395.27002343 Force two-norm initial, final = 0.160135 4.24787e-11 Force max component initial, final = 0.127971 2.93012e-11 Final line search alpha, max atom move = 1 2.93012e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3813 | 1.3813 | 1.3813 | 0.0 | 88.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04268 | 0.04268 | 0.04268 | 0.0 | 2.73 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.02 Modify | 0.0011604 | 0.0011604 | 0.0011604 | 0.0 | 0.07 Other | | 0.1357 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097764 -395.25671 -395.25671 98.721252 239.10444 -52.743991 109.8033 -395.25671 0 1097800 -395.25694 -395.25694 -0.071398827 -3.6608366 5.6797769 -2.2331369 -395.25694 0 1097900 -395.25696 -395.25696 -1.0681357 -2.5059566 0.38690685 -1.0853574 -395.25696 0 1098000 -395.25696 -395.25696 0.18014386 0.048845991 0.22789953 0.26368607 -395.25696 0 1098100 -395.25696 -395.25696 -0.0012590288 -0.015890272 0.0050081841 0.0071050017 -395.25696 0 1098200 -395.25696 -395.25696 0.0060874202 -0.0065076118 0.01093835 0.013831522 -395.25696 0 1098300 -395.25696 -395.25696 0.00053694025 -0.0050845455 0.0093678233 -0.0026724571 -395.25696 0 1098400 -395.25696 -395.25696 -0.0013565035 -0.00088900535 -0.0021288804 -0.0010516248 -395.25696 0 1098500 -395.25696 -395.25696 -2.5936863e-05 0.0001801928 -0.00026016907 2.1656842e-06 -395.25696 0 1098600 -395.25696 -395.25696 -6.8572971e-08 -1.798084e-06 1.9871413e-06 -3.9477617e-07 -395.25696 0 1098700 -395.25696 -395.25696 5.7843386e-08 7.150663e-08 3.1310169e-08 7.0713358e-08 -395.25696 0 1098775 -395.25696 -395.25696 3.4887414e-09 4.8946283e-09 2.5919435e-11 5.5456766e-09 -395.25696 0 Loop time of 1.344 on 1 procs for 1011 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.256712438 -395.256960839 -395.256960839 Force two-norm initial, final = 0.324318 1.06001e-11 Force max component initial, final = 0.286737 6.65095e-12 Final line search alpha, max atom move = 1 6.65095e-12 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.206 | 1.206 | 1.206 | 0.0 | 89.73 Neigh | 0.014885 | 0.014885 | 0.014885 | 0.0 | 1.11 Comm | 0.027469 | 0.027469 | 0.027469 | 0.0 | 2.04 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0039928 | 0.0039928 | 0.0039928 | 0.0 | 0.30 Other | | 0.0914 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1098775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098775 -395.22536 -395.22536 231.81443 411.97337 -1.7646176 285.23453 -395.22536 0 1098800 -395.22644 -395.22644 16.141192 16.93905 13.188345 18.296183 -395.22644 0 1098900 -395.2266 -395.2266 -0.41495088 -0.59768547 -0.27239997 -0.37476718 -395.2266 0 1099000 -395.2266 -395.2266 -0.46139001 -0.35198288 -0.3615546 -0.67063255 -395.2266 0 1099100 -395.2266 -395.2266 -0.099676446 -0.10202138 -0.057011646 -0.13999631 -395.2266 0 1099200 -395.2266 -395.2266 0.004094142 0.0038688005 0.0043987277 0.0040148977 -395.2266 0 1099300 -395.2266 -395.2266 0.00018289579 0.00016152087 0.00017787078 0.00020929571 -395.2266 0 1099400 -395.2266 -395.2266 3.2755809e-05 2.5073301e-05 3.211426e-05 4.1079867e-05 -395.2266 0 1099500 -395.2266 -395.2266 -1.2684908e-06 -1.5118434e-06 -9.1567452e-07 -1.3779545e-06 -395.2266 0 1099600 -395.2266 -395.2266 -8.269536e-10 -3.137933e-09 -6.346545e-11 7.2053763e-10 -395.2266 0 1099639 -395.2266 -395.2266 2.2587796e-10 5.5183651e-10 2.1191779e-10 -8.6120432e-11 -395.2266 0 Loop time of 1.5999 on 1 procs for 864 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.225356131 -395.226601185 -395.226601185 Force two-norm initial, final = 0.609291 1.48295e-12 Force max component initial, final = 0.494114 6.61815e-13 Final line search alpha, max atom move = 1 6.61815e-13 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3264 | 1.3264 | 1.3264 | 0.0 | 82.91 Neigh | 0.068278 | 0.068278 | 0.068278 | 0.0 | 4.27 Comm | 0.038242 | 0.038242 | 0.038242 | 0.0 | 2.39 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00091314 | 0.00091314 | 0.00091314 | 0.0 | 0.06 Other | | 0.1659 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1099639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099639 -395.1753 -395.1753 316.11053 487.09918 38.066531 423.16587 -395.1753 0 1099700 -395.17783 -395.17783 29.192564 15.810019 9.643858 62.123816 -395.17783 0 1099800 -395.17789 -395.17789 -0.33872299 0.47507492 -0.083071788 -1.4081721 -395.17789 0 1099900 -395.17789 -395.17789 0.038203997 0.09495192 0.8058537 -0.78619363 -395.17789 0 1100000 -395.17789 -395.17789 0.013176038 -0.18911549 0.088208042 0.14043556 -395.17789 0 1100100 -395.17789 -395.17789 -0.15834592 -0.19489613 -0.076845794 -0.20329585 -395.17789 0 1100200 -395.17789 -395.17789 -0.014799267 -0.026520225 -0.0024925194 -0.015385057 -395.17789 0 1100300 -395.17789 -395.17789 -0.0097910001 0.0059869742 -0.01506535 -0.020294625 -395.17789 0 1100400 -395.17789 -395.17789 -0.0034748375 -0.0033723819 -0.0048642097 -0.002187921 -395.17789 0 1100500 -395.17789 -395.17789 -0.00012249101 -8.2027526e-05 -6.9561117e-05 -0.00021588439 -395.17789 0 1100600 -395.17789 -395.17789 -2.9335255e-05 -1.4717113e-05 -4.3866017e-05 -2.9422634e-05 -395.17789 0 1100700 -395.17789 -395.17789 -1.447906e-07 -1.3285011e-07 -1.9309295e-07 -1.0842875e-07 -395.17789 0 1100778 -395.17789 -395.17789 4.4436401e-08 5.4049008e-08 3.7300923e-08 4.1959271e-08 -395.17789 0 Loop time of 1.03601 on 1 procs for 1139 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.175298078 -395.177893734 -395.177893734 Force two-norm initial, final = 0.78995 9.37959e-11 Force max component initial, final = 0.5844 6.48468e-11 Final line search alpha, max atom move = 1 6.48468e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88826 | 0.88826 | 0.88826 | 0.0 | 85.74 Neigh | 0.032246 | 0.032246 | 0.032246 | 0.0 | 3.11 Comm | 0.029918 | 0.029918 | 0.029918 | 0.0 | 2.89 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010965 | 0.0010965 | 0.0010965 | 0.0 | 0.11 Other | | 0.08428 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1100778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100778 -395.1111 -395.1111 316.48951 386.21066 68.524727 494.73314 -395.1111 0 1100800 -395.1145 -395.1145 94.139554 135.70706 36.77584 109.93576 -395.1145 0 1100900 -395.11497 -395.11497 11.549315 9.4236461 27.460472 -2.2361727 -395.11497 0 1101000 -395.11498 -395.11498 0.55572108 1.7475733 1.6683053 -1.7487154 -395.11498 0 1101100 -395.11498 -395.11498 -0.29487871 -0.077738473 -0.18166866 -0.62522899 -395.11498 0 1101200 -395.11498 -395.11498 0.22883497 0.15430704 0.18863439 0.34356348 -395.11498 0 1101300 -395.11498 -395.11498 0.1431417 -0.0030048533 0.068973965 0.36345599 -395.11498 0 1101367 -395.11498 -395.11498 -0.032038419 -0.045241614 0.037884653 -0.088758295 -395.11498 0 Loop time of 1.12172 on 1 procs for 589 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111100628 -395.11498414 -395.11498414 Force two-norm initial, final = 0.779214 0.000138202 Force max component initial, final = 0.593824 0.000106545 Final line search alpha, max atom move = 1 0.000106545 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92649 | 0.92649 | 0.92649 | 0.0 | 82.60 Neigh | 0.059602 | 0.059602 | 0.059602 | 0.0 | 5.31 Comm | 0.018413 | 0.018413 | 0.018413 | 0.0 | 1.64 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.06 Other | | 0.1164 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1101367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101367 -395.04194 -395.04194 283.37739 195.75765 107.97345 546.40107 -395.04194 0 1101400 -395.04715 -395.04715 -153.70492 -189.09735 -127.4726 -144.5448 -395.04715 0 1101500 -395.04762 -395.04762 -4.1243142 -5.7656904 -3.9681998 -2.6390524 -395.04762 0 1101600 -395.04766 -395.04766 1.1872516 0.86165824 1.1445814 1.5555151 -395.04766 0 1101700 -395.04766 -395.04766 0.25515818 0.28228595 0.26415361 0.21903497 -395.04766 0 1101800 -395.04766 -395.04766 -0.0060616662 -0.051039415 0.0021236724 0.030730744 -395.04766 0 1101900 -395.04766 -395.04766 0.0073742236 0.046757094 -0.016821399 -0.0078130242 -395.04766 0 1102000 -395.04766 -395.04766 0.0067456687 0.010179907 0.013261194 -0.0032040949 -395.04766 0 1102100 -395.04766 -395.04766 -3.2349306e-05 -8.858433e-05 9.9122919e-05 -0.00010758651 -395.04766 0 1102200 -395.04766 -395.04766 -3.5656843e-07 -9.6659273e-07 2.0367599e-06 -2.1398725e-06 -395.04766 0 1102300 -395.04766 -395.04766 -1.3242743e-07 -1.318349e-07 -1.3246934e-07 -1.3297804e-07 -395.04766 0 1102398 -395.04766 -395.04766 -1.9543989e-09 6.1551488e-09 -4.451943e-09 -7.5664024e-09 -395.04766 0 Loop time of 1.54605 on 1 procs for 1031 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.041936838 -395.047660629 -395.047660629 Force two-norm initial, final = 0.738499 1.54438e-11 Force max component initial, final = 0.656157 9.08594e-12 Final line search alpha, max atom move = 1 9.08594e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2815 | 1.2815 | 1.2815 | 0.0 | 82.89 Neigh | 0.11075 | 0.11075 | 0.11075 | 0.0 | 7.16 Comm | 0.031468 | 0.031468 | 0.031468 | 0.0 | 2.04 Output | 0.00025201 | 0.00025201 | 0.00025201 | 0.0 | 0.02 Modify | 0.0011821 | 0.0011821 | 0.0011821 | 0.0 | 0.08 Other | | 0.1209 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102398 -394.97816 -394.97816 192.85583 -38.687119 125.14839 492.10622 -394.97816 0 1102400 -394.9784 -394.9784 -30.573725 16.074513 -2.76535 -105.03034 -394.9784 0 1102500 -394.9835 -394.9835 -48.050098 -19.513236 -65.513338 -59.123719 -394.9835 0 1102600 -394.98356 -394.98356 0.53436425 0.91801681 -0.063124371 0.7482003 -394.98356 0 1102700 -394.98356 -394.98356 0.20712895 0.19790977 -0.48085429 0.90433137 -394.98356 0 1102800 -394.98356 -394.98356 0.079974534 0.21561363 0.193452 -0.16914203 -394.98356 0 1102900 -394.98356 -394.98356 0.029420483 0.032195473 0.006080947 0.049985029 -394.98356 0 1103000 -394.98356 -394.98356 0.036160354 0.042605831 0.016944121 0.04893111 -394.98356 0 1103100 -394.98356 -394.98356 0.0068576929 0.017365748 0.0051909287 -0.0019835976 -394.98356 0 1103200 -394.98356 -394.98356 0.00032384726 -9.9493391e-05 0.0026542661 -0.0015832309 -394.98356 0 1103300 -394.98356 -394.98356 0.00037547185 0.00027355758 0.00027690848 0.0005759495 -394.98356 0 1103400 -394.98356 -394.98356 2.7982257e-05 0.00014542684 -0.00011367312 5.2193053e-05 -394.98356 0 1103406 -394.98356 -394.98356 0.00022176497 0.00035066559 4.8619404e-05 0.00026600993 -394.98356 0 Loop time of 1.68705 on 1 procs for 1008 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.978163697 -394.983558897 -394.983558897 Force two-norm initial, final = 0.643289 5.81124e-07 Force max component initial, final = 0.591282 4.21656e-07 Final line search alpha, max atom move = 1 4.21656e-07 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3809 | 1.3809 | 1.3809 | 0.0 | 81.85 Neigh | 0.093629 | 0.093629 | 0.093629 | 0.0 | 5.55 Comm | 0.032168 | 0.032168 | 0.032168 | 0.0 | 1.91 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.001189 | 0.001189 | 0.001189 | 0.0 | 0.07 Other | | 0.1789 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1103406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103406 -394.91808 -394.91808 68.28427 -234.58108 106.37189 333.062 -394.91808 0 1103500 -394.92107 -394.92107 4.2022611 -9.8366104 3.3902907 19.053103 -394.92107 0 1103600 -394.92109 -394.92109 0.44608651 -2.7310827 2.9513647 1.1179776 -394.92109 0 1103700 -394.92109 -394.92109 0.12036358 0.11939479 0.11572144 0.1259745 -394.92109 0 1103800 -394.92109 -394.92109 -0.0059091427 0.0093062523 -0.0267005 -0.00033318039 -394.92109 0 1103829 -394.92109 -394.92109 0.0046996196 0.0084126933 0.024458381 -0.018772215 -394.92109 0 Loop time of 0.48981 on 1 procs for 423 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 = -394.918075238 -394.921085596 -394.921085596 Force two-norm initial, final = 0.529534 3.86547e-05 Force max component initial, final = 0.400362 2.93997e-05 Final line search alpha, max atom move = 1 2.93997e-05 Iterations, force evaluations = 423 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39792 | 0.39792 | 0.39792 | 0.0 | 81.24 Neigh | 0.035254 | 0.035254 | 0.035254 | 0.0 | 7.20 Comm | 0.014662 | 0.014662 | 0.014662 | 0.0 | 2.99 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.09 Other | | 0.04143 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1103829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103829 -394.85741 -394.85741 59.423226 -206.62484 90.310201 294.58431 -394.85741 0 1103900 -394.85997 -394.85997 -4.2874313 -8.697831 -24.387527 20.223064 -394.85997 0 1104000 -394.86 -394.86 -0.48804005 0.6279498 -0.19024993 -1.90182 -394.86 0 1104100 -394.86 -394.86 -0.53822087 0.12129828 -1.009997 -0.7259639 -394.86 0 1104200 -394.86 -394.86 -0.086048713 -0.091244779 -0.072894108 -0.094007254 -394.86 0 1104254 -394.86 -394.86 -0.018614653 -0.026269681 -0.012101714 -0.017472565 -394.86 0 Loop time of 0.691866 on 1 procs for 425 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.857407329 -394.859999471 -394.859999471 Force two-norm initial, final = 0.46994 5.26243e-05 Force max component initial, final = 0.354179 3.16022e-05 Final line search alpha, max atom move = 1 3.16022e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5519 | 0.5519 | 0.5519 | 0.0 | 79.77 Neigh | 0.023142 | 0.023142 | 0.023142 | 0.0 | 3.34 Comm | 0.049446 | 0.049446 | 0.049446 | 0.0 | 7.15 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.07 Other | | 0.06681 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1104254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104254 -394.85803 -394.85803 6.1989545 6.6576143 -15.76373 27.702979 -394.85803 0 1104300 -394.85804 -394.85804 -2.4577155 -5.0058092 -2.801362 0.43402458 -394.85804 0 1104400 -394.85804 -394.85804 0.51177552 0.91917993 0.28068825 0.33545837 -394.85804 0 1104500 -394.85804 -394.85804 0.015352723 0.014907297 0.01521852 0.015932352 -394.85804 0 1104600 -394.85804 -394.85804 0.012851108 0.0079629886 0.013530522 0.017059813 -394.85804 0 1104700 -394.85804 -394.85804 0.00028843994 0.00021530215 0.00027704022 0.00037297744 -394.85804 0 1104800 -394.85804 -394.85804 -1.8452059e-06 -1.8213711e-06 -1.022686e-06 -2.6915606e-06 -394.85804 0 1104900 -394.85804 -394.85804 -2.3957397e-09 -3.88381e-08 2.0559892e-08 1.1090989e-08 -394.85804 0 1105000 -394.85804 -394.85804 -6.0081124e-09 -5.2746489e-09 -5.6173825e-09 -7.1323058e-09 -394.85804 0 1105022 -394.85804 -394.85804 -5.8459926e-10 -2.1796764e-10 8.2589362e-11 -1.6184195e-09 -394.85804 0 Loop time of 1.03241 on 1 procs for 768 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.858031919 -394.858040406 -394.858040406 Force two-norm initial, final = 0.0396688 2.83036e-12 Force max component initial, final = 0.033314 1.94618e-12 Final line search alpha, max atom move = 1 1.94618e-12 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88499 | 0.88499 | 0.88499 | 0.0 | 85.72 Neigh | 0.0063493 | 0.0063493 | 0.0063493 | 0.0 | 0.61 Comm | 0.034871 | 0.034871 | 0.034871 | 0.0 | 3.38 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.09 Other | | 0.1051 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105022 -394.79972 -394.79972 104.20262 -100.85467 86.085247 327.37729 -394.79972 0 1105100 -394.80261 -394.80261 10.267865 3.2274506 15.630698 11.945447 -394.80261 0 1105200 -394.80266 -394.80266 -1.3157202 -0.19165736 -2.1595265 -1.5959768 -394.80266 0 1105300 -394.80266 -394.80266 0.3062643 -0.037308545 0.38431043 0.57179102 -394.80266 0 1105400 -394.80266 -394.80266 0.21740488 0.054649914 -0.1910133 0.78857802 -394.80266 0 1105500 -394.80266 -394.80266 0.11434213 -0.034795964 0.2773629 0.10045944 -394.80266 0 1105600 -394.80266 -394.80266 0.026451345 0.041095221 -0.0021238993 0.040382715 -394.80266 0 1105700 -394.80266 -394.80266 0.014228698 -0.0076674727 0.028994626 0.021358942 -394.80266 0 1105800 -394.80266 -394.80266 0.0018562439 0.0040174574 0.0022737911 -0.00072251692 -394.80266 0 1105900 -394.80266 -394.80266 0.0010948303 0.00047002667 0.0072218658 -0.0044074016 -394.80266 0 1106000 -394.80266 -394.80266 0.00090588719 0.0015139629 0.00096772034 0.00023597839 -394.80266 0 1106100 -394.80266 -394.80266 0.00018000885 -0.0019228928 0.0018294202 0.00063349915 -394.80266 0 1106200 -394.80266 -394.80266 1.154499e-06 8.7768692e-07 4.3709199e-06 -1.7851097e-06 -394.80266 0 1106300 -394.80266 -394.80266 4.1838073e-08 -2.8015762e-08 4.5908757e-07 -3.0555759e-07 -394.80266 0 1106396 -394.80266 -394.80266 -2.58582e-08 -3.3059098e-08 -4.228289e-08 -2.2326116e-09 -394.80266 0 Loop time of 2.15441 on 1 procs for 1374 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.799715548 -394.802661289 -394.802661289 Force two-norm initial, final = 0.452941 6.77103e-11 Force max component initial, final = 0.39369 5.08534e-11 Final line search alpha, max atom move = 1 5.08534e-11 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8112 | 1.8112 | 1.8112 | 0.0 | 84.07 Neigh | 0.064049 | 0.064049 | 0.064049 | 0.0 | 2.97 Comm | 0.053735 | 0.053735 | 0.053735 | 0.0 | 2.49 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.01 Modify | 0.0015321 | 0.0015321 | 0.0015321 | 0.0 | 0.07 Other | | 0.2236 | | | 10.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1106396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106396 -394.75377 -394.75377 136.84852 -26.679429 77.413118 359.81186 -394.75377 0 1106400 -394.75416 -394.75416 -135.89698 -300.62675 -313.15024 206.08605 -394.75416 0 1106500 -394.75688 -394.75688 -4.9157379 -1.9540686 -3.3143668 -9.4787783 -394.75688 0 1106600 -394.7569 -394.7569 -3.2683327 -2.8018807 -2.3252938 -4.6778234 -394.7569 0 1106700 -394.7569 -394.7569 -1.2533725 -3.0442169 -0.061562973 -0.65433755 -394.7569 0 1106800 -394.7569 -394.7569 0.13418763 0.44398847 0.11035306 -0.15177863 -394.7569 0 1106900 -394.7569 -394.7569 -0.091331514 -0.159151 -0.083237317 -0.031606223 -394.7569 0 1107000 -394.7569 -394.7569 0.0063563569 0.014040319 0.0031746251 0.0018541268 -394.7569 0 1107100 -394.7569 -394.7569 0.0039218289 0.0025480882 0.0098806329 -0.00066323441 -394.7569 0 1107200 -394.7569 -394.7569 0.00019703232 0.00020794423 0.0002781225 0.00010503024 -394.7569 0 1107300 -394.7569 -394.7569 5.2642064e-08 3.0838948e-08 -1.9780825e-08 1.4686807e-07 -394.7569 0 1107400 -394.7569 -394.7569 -7.0068871e-09 4.3833474e-10 9.8365719e-09 -3.1295568e-08 -394.7569 0 1107442 -394.7569 -394.7569 -4.6559333e-09 2.7569251e-09 -2.8409065e-09 -1.3883819e-08 -394.7569 0 Loop time of 1.75406 on 1 procs for 1046 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.753765037 -394.756896606 -394.756896606 Force two-norm initial, final = 0.471528 1.91925e-11 Force max component initial, final = 0.43281 1.66999e-11 Final line search alpha, max atom move = 1 1.66999e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5116 | 1.5116 | 1.5116 | 0.0 | 86.18 Neigh | 0.037514 | 0.037514 | 0.037514 | 0.0 | 2.14 Comm | 0.050441 | 0.050441 | 0.050441 | 0.0 | 2.88 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.06 Other | | 0.1532 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107442 -394.71903 -394.71903 154.24333 19.837514 61.881257 381.01121 -394.71903 0 1107500 -394.72193 -394.72193 -71.913632 -103.22017 -48.732332 -63.788395 -394.72193 0 1107600 -394.72199 -394.72199 3.0557442 6.4999607 -0.98160447 3.6488764 -394.72199 0 1107700 -394.722 -394.722 0.47207212 0.89108804 0.086425706 0.43870261 -394.722 0 1107800 -394.722 -394.722 -0.0096762374 0.035109681 -0.041592542 -0.022545851 -394.722 0 1107900 -394.722 -394.722 0.064602188 -0.012155607 0.024292539 0.18166963 -394.722 0 1108000 -394.722 -394.722 0.056775034 -0.042929049 0.093264809 0.11998934 -394.722 0 1108100 -394.722 -394.722 0.022090123 0.033398801 -0.019664177 0.052535743 -394.722 0 1108101 -394.722 -394.722 -0.03274563 -0.025251173 -0.058471721 -0.014513996 -394.722 0 Loop time of 1.34237 on 1 procs for 659 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.719034912 -394.721999167 -394.721999167 Force two-norm initial, final = 0.488813 8.28798e-05 Force max component initial, final = 0.458453 7.03764e-05 Final line search alpha, max atom move = 1 7.03764e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 83.00 Neigh | 0.080588 | 0.080588 | 0.080588 | 0.0 | 6.00 Comm | 0.041478 | 0.041478 | 0.041478 | 0.0 | 3.09 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.05 Other | | 0.1052 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1108101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108101 -394.69522 -394.69522 155.05109 45.39016 38.444295 381.31882 -394.69522 0 1108200 -394.69763 -394.69763 -2.2805247 -4.6390589 -1.6915435 -0.51097169 -394.69763 0 1108300 -394.69765 -394.69765 0.91567239 0.83831018 0.93608883 0.97261815 -394.69765 0 1108400 -394.69765 -394.69765 -0.96822973 -1.3635733 -1.4654503 -0.075665666 -394.69765 0 1108500 -394.69765 -394.69765 0.028263438 0.03771606 0.028616321 0.018457933 -394.69765 0 1108600 -394.69765 -394.69765 0.019003098 0.020224312 0.022389262 0.014395719 -394.69765 0 1108700 -394.69765 -394.69765 0.0077452188 0.020381368 -0.01933331 0.022187598 -394.69765 0 1108800 -394.69765 -394.69765 0.0050801418 0.013650202 -0.0058800561 0.0074702797 -394.69765 0 1108900 -394.69765 -394.69765 -6.3985335e-05 0.00010781856 -0.00047439836 0.0001746238 -394.69765 0 1109000 -394.69765 -394.69765 -5.6984742e-06 4.760301e-05 -1.0875919e-05 -5.3822514e-05 -394.69765 0 1109100 -394.69765 -394.69765 -3.7465505e-08 -5.9915574e-08 5.0467473e-08 -1.0294841e-07 -394.69765 0 1109200 -394.69765 -394.69765 -5.3121654e-08 -8.8303794e-08 -2.1209165e-08 -4.9852002e-08 -394.69765 0 1109300 -394.69765 -394.69765 9.8265939e-10 1.2801141e-09 5.9461426e-10 1.0732498e-09 -394.69765 0 1109326 -394.69765 -394.69765 3.4686603e-10 5.3476381e-10 4.5922589e-11 4.5991169e-10 -394.69765 0 Loop time of 1.45913 on 1 procs for 1225 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695217308 -394.697653637 -394.697653637 Force two-norm initial, final = 0.482759 1.09574e-12 Force max component initial, final = 0.458976 6.43895e-13 Final line search alpha, max atom move = 1 6.43895e-13 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.247 | 1.247 | 1.247 | 0.0 | 85.46 Neigh | 0.046114 | 0.046114 | 0.046114 | 0.0 | 3.16 Comm | 0.037354 | 0.037354 | 0.037354 | 0.0 | 2.56 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.02 Modify | 0.0013998 | 0.0013998 | 0.0013998 | 0.0 | 0.10 Other | | 0.127 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 93 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 : 1109326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109326 -394.6807 -394.6807 133.10061 47.110576 9.8765279 342.31473 -394.6807 0 1109400 -394.68228 -394.68228 1.0578824 1.1811327 3.5505849 -1.5580703 -394.68228 0 1109500 -394.68233 -394.68233 0.31866191 -0.034863544 0.39299284 0.59785642 -394.68233 0 1109600 -394.68233 -394.68233 -0.12720983 -0.12780597 -0.048522974 -0.20530055 -394.68233 0 1109700 -394.68233 -394.68233 -0.047902047 -0.018183031 -0.15382718 0.028304072 -394.68233 0 1109800 -394.68233 -394.68233 -0.0099330971 0.021312954 -0.0096250317 -0.041487214 -394.68233 0 1109900 -394.68233 -394.68233 -0.048050695 -0.058290675 -0.056682477 -0.029178933 -394.68233 0 1110000 -394.68233 -394.68233 -0.0043869247 -0.013791401 -0.00023646886 0.00086709587 -394.68233 0 1110100 -394.68233 -394.68233 0.0008293765 7.2881704e-05 0.004053769 -0.0016385212 -394.68233 0 1110200 -394.68233 -394.68233 -0.00087779944 -0.0015058458 -0.0061510798 0.0050235272 -394.68233 0 1110300 -394.68233 -394.68233 -0.0028270242 -0.0037260295 -0.0038541922 -0.00090085102 -394.68233 0 1110365 -394.68233 -394.68233 0.00018535139 1.3156035e-05 -0.00060972353 0.0011526217 -394.68233 0 Loop time of 1.88392 on 1 procs for 1039 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.680700758 -394.682333654 -394.682333654 Force two-norm initial, final = 0.428989 3.84613e-06 Force max component initial, final = 0.41216 1.38771e-06 Final line search alpha, max atom move = 1 1.38771e-06 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6523 | 1.6523 | 1.6523 | 0.0 | 87.71 Neigh | 0.052479 | 0.052479 | 0.052479 | 0.0 | 2.79 Comm | 0.045285 | 0.045285 | 0.045285 | 0.0 | 2.40 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.06 Other | | 0.1325 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3649 ave 3649 max 3649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 51 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 : 1110365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110365 -394.67286 -394.67286 84.757177 21.445588 -18.894445 251.72039 -394.67286 0 1110400 -394.67359 -394.67359 -3.4223959 -5.191463 -3.2833923 -1.7923323 -394.67359 0 1110500 -394.67365 -394.67365 -1.2519366 -2.9376646 -2.6543888 1.8362434 -394.67365 0 1110600 -394.67366 -394.67366 1.7570039 1.4492002 1.1196049 2.7022065 -394.67366 0 1110700 -394.67366 -394.67366 0.028323475 0.076929459 -0.0088377231 0.016878691 -394.67366 0 1110800 -394.67366 -394.67366 0.0026690379 -0.023031845 0.025665151 0.0053738078 -394.67366 0 1110900 -394.67366 -394.67366 0.0015422785 -0.0024816209 0.01278493 -0.0056764741 -394.67366 0 1111000 -394.67366 -394.67366 -0.0083289894 -0.019146454 -0.0021805769 -0.0036599374 -394.67366 0 1111100 -394.67366 -394.67366 0.00080909436 0.00060449976 0.0010072792 0.00081550417 -394.67366 0 1111131 -394.67366 -394.67366 -1.9826454e-05 0.00070913794 0.00040323973 -0.001171857 -394.67366 0 Loop time of 1.51343 on 1 procs for 766 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672860888 -394.673655264 -394.673655264 Force two-norm initial, final = 0.313286 1.9447e-06 Force max component initial, final = 0.30316 1.41121e-06 Final line search alpha, max atom move = 1 1.41121e-06 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3478 | 1.3478 | 1.3478 | 0.0 | 89.06 Neigh | 0.02739 | 0.02739 | 0.02739 | 0.0 | 1.81 Comm | 0.032826 | 0.032826 | 0.032826 | 0.0 | 2.17 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076294 | 0.00076294 | 0.00076294 | 0.0 | 0.05 Other | | 0.1045 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1111131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111131 -394.66917 -394.66917 35.134612 0.99249752 -37.009413 141.42075 -394.66917 0 1111200 -394.6694 -394.6694 -5.9298995 2.2812147 -14.887422 -5.1834913 -394.6694 0 1111300 -394.66941 -394.66941 0.82200943 1.9529043 0.99409694 -0.48097293 -394.66941 0 1111400 -394.66941 -394.66941 0.50679157 0.22968482 0.20797056 1.0827193 -394.66941 0 1111500 -394.66941 -394.66941 -0.68487815 -0.82888247 -0.26770427 -0.9580477 -394.66941 0 1111600 -394.66941 -394.66941 0.018733345 -0.015384084 0.0089723804 0.062611737 -394.66941 0 1111693 -394.66941 -394.66941 -0.0091916763 -0.021595947 0.0093669386 -0.015346021 -394.66941 0 Loop time of 1.1278 on 1 procs for 562 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669167269 -394.669412253 -394.669412253 Force two-norm initial, final = 0.180377 3.44803e-05 Force max component initial, final = 0.170348 2.60154e-05 Final line search alpha, max atom move = 1 2.60154e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96232 | 0.96232 | 0.96232 | 0.0 | 85.33 Neigh | 0.044884 | 0.044884 | 0.044884 | 0.0 | 3.98 Comm | 0.04267 | 0.04267 | 0.04267 | 0.0 | 3.78 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.05 Other | | 0.07722 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1111693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111693 -394.66823 -394.66823 7.9464044 18.783662 -36.911719 41.96727 -394.66823 0 1111700 -394.66825 -394.66825 -2.7929035 -1.3578191 -3.3229755 -3.697916 -394.66825 0 1111800 -394.66826 -394.66826 -0.08147306 -0.21984569 0.038067687 -0.062641181 -394.66826 0 1111900 -394.66826 -394.66826 -0.004001097 -0.016148888 0.0153844 -0.011238803 -394.66826 0 1112000 -394.66826 -394.66826 0.0010200008 -0.028527874 0.022363344 0.0092245319 -394.66826 0 1112100 -394.66826 -394.66826 3.9945353e-05 4.3234551e-05 7.3168461e-05 3.4330481e-06 -394.66826 0 1112200 -394.66826 -394.66826 0.00010874091 -5.4509551e-05 9.4405106e-05 0.00028632716 -394.66826 0 1112300 -394.66826 -394.66826 1.2234164e-05 -6.3140949e-06 -1.4032857e-05 5.7049444e-05 -394.66826 0 1112319 -394.66826 -394.66826 -5.9596012e-07 -1.6992701e-06 -2.7325758e-06 2.6439655e-06 -394.66826 0 Loop time of 1.18782 on 1 procs for 626 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.668225556 -394.668256681 -394.668256681 Force two-norm initial, final = 0.0722638 1.12355e-08 Force max component initial, final = 0.0505552 3.29201e-09 Final line search alpha, max atom move = 1 3.29201e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0392 | 1.0392 | 1.0392 | 0.0 | 87.48 Neigh | 0.0037072 | 0.0037072 | 0.0037072 | 0.0 | 0.31 Comm | 0.047753 | 0.047753 | 0.047753 | 0.0 | 4.02 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.06 Other | | 0.09631 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1112319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112319 -394.66983 -394.66983 -10.821257 51.09675 -29.130782 -54.429739 -394.66983 0 1112400 -394.66987 -394.66987 -0.24017004 -0.45292457 -0.23778876 -0.029796792 -394.66987 0 1112500 -394.66987 -394.66987 0.55899867 0.55043754 -0.1298098 1.2563683 -394.66987 0 1112600 -394.66988 -394.66988 0.13317168 0.090228332 0.16207029 0.14721641 -394.66988 0 1112700 -394.66988 -394.66988 0.11717582 0.28125682 -0.016073429 0.086344065 -394.66988 0 1112800 -394.66988 -394.66988 -0.015620934 -0.010749188 0.020000326 -0.056113941 -394.66988 0 1112900 -394.66988 -394.66988 0.03226892 0.024354033 0.034278229 0.0381745 -394.66988 0 1113000 -394.66988 -394.66988 0.00081502106 -0.00084060023 0.0047875098 -0.0015018464 -394.66988 0 1113100 -394.66988 -394.66988 -0.00083387227 -0.0012083326 0.0012035921 -0.0024968763 -394.66988 0 1113200 -394.66988 -394.66988 -0.0001707848 -5.12691e-05 -2.7337337e-05 -0.00043374795 -394.66988 0 1113300 -394.66988 -394.66988 -1.1583414e-06 -5.2997455e-06 2.0074075e-06 -1.8268613e-07 -394.66988 0 1113400 -394.66988 -394.66988 -6.6168169e-08 -4.8172544e-08 -8.6763624e-08 -6.3568337e-08 -394.66988 0 1113479 -394.66988 -394.66988 -9.0106377e-09 -1.4968745e-08 9.4273909e-10 -1.3005907e-08 -394.66988 0 Loop time of 1.43414 on 1 procs for 1160 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669828461 -394.669875317 -394.669875317 Force two-norm initial, final = 0.0978002 2.54545e-11 Force max component initial, final = 0.065569 1.80302e-11 Final line search alpha, max atom move = 1 1.80302e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2714 | 1.2714 | 1.2714 | 0.0 | 88.65 Neigh | 0.0048621 | 0.0048621 | 0.0048621 | 0.0 | 0.34 Comm | 0.030846 | 0.030846 | 0.030846 | 0.0 | 2.15 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.01 Modify | 0.0012047 | 0.0012047 | 0.0012047 | 0.0 | 0.08 Other | | 0.1257 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 1113479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113479 -394.67484 -394.67484 -41.843125 61.979266 -28.731563 -158.77708 -394.67484 0 1113500 -394.67511 -394.67511 16.104238 13.557861 14.155656 20.599196 -394.67511 0 1113600 -394.67515 -394.67515 -1.4990779 -1.0748826 -1.1221917 -2.3001594 -394.67515 0 1113700 -394.67515 -394.67515 0.020173261 -0.17999165 -0.13636331 0.37687475 -394.67515 0 1113800 -394.67515 -394.67515 -0.68733504 -0.62828495 -0.86993323 -0.56378693 -394.67515 0 1113900 -394.67515 -394.67515 0.002620668 0.0045648806 0.012032385 -0.0087352617 -394.67515 0 1114000 -394.67515 -394.67515 0.00038231098 0.00041000967 0.00071569944 2.1223836e-05 -394.67515 0 1114100 -394.67515 -394.67515 0.00014983141 -0.00014137281 -0.00012731386 0.0007181809 -394.67515 0 1114200 -394.67515 -394.67515 -3.8183754e-05 -3.0103031e-05 -2.6284794e-05 -5.8163435e-05 -394.67515 0 1114300 -394.67515 -394.67515 9.2870293e-09 5.4874737e-08 -1.3274304e-07 1.0572939e-07 -394.67515 0 1114366 -394.67515 -394.67515 9.9609565e-10 7.0170228e-09 -2.5634917e-09 -1.4652442e-09 -394.67515 0 Loop time of 1.15734 on 1 procs for 887 steps with 116 atoms 76.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674838617 -394.675150744 -394.675150744 Force two-norm initial, final = 0.212231 9.3732e-12 Force max component initial, final = 0.191267 8.45113e-12 Final line search alpha, max atom move = 1 8.45113e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99121 | 0.99121 | 0.99121 | 0.0 | 85.65 Neigh | 0.015904 | 0.015904 | 0.015904 | 0.0 | 1.37 Comm | 0.038851 | 0.038851 | 0.038851 | 0.0 | 3.36 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.08 Other | | 0.1103 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 1114366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114366 -394.68508 -394.68508 -97.585336 30.774291 -45.083664 -278.44663 -394.68508 0 1114400 -394.68596 -394.68596 -20.044222 -18.244879 2.9089163 -44.796704 -394.68596 0 1114500 -394.68605 -394.68605 -3.3687014 -3.2366244 -0.95658778 -5.9128921 -394.68605 0 1114600 -394.68605 -394.68605 -0.43136539 0.064893546 -0.02211333 -1.3368764 -394.68605 0 1114700 -394.68605 -394.68605 -0.69478107 -0.11388403 -0.27918953 -1.6912697 -394.68605 0 1114800 -394.68605 -394.68605 0.088705762 0.054883082 0.068025165 0.14320904 -394.68605 0 1114900 -394.68605 -394.68605 -0.057788074 -0.055659288 -0.00072438608 -0.11698055 -394.68605 0 1115000 -394.68605 -394.68605 -0.0056613636 -0.0053070972 -0.0068035293 -0.0048734643 -394.68605 0 1115100 -394.68605 -394.68605 0.004530578 0.00063581458 0.0043508994 0.0086050201 -394.68605 0 1115200 -394.68605 -394.68605 0.00011311995 0.00041429218 -8.4941355e-05 1.0009025e-05 -394.68605 0 1115300 -394.68605 -394.68605 3.1347094e-06 7.3196643e-06 1.1124462e-05 -9.0399977e-06 -394.68605 0 1115400 -394.68605 -394.68605 1.6730545e-06 -3.9211032e-06 7.7900981e-06 1.1501685e-06 -394.68605 0 1115500 -394.68605 -394.68605 6.1066813e-10 3.2239215e-09 -5.0822014e-09 3.6902843e-09 -394.68605 0 1115600 -394.68605 -394.68605 7.6624473e-09 -1.0446946e-09 9.5030994e-09 1.4528937e-08 -394.68605 0 1115650 -394.68605 -394.68605 -4.7458232e-10 -2.1350908e-10 -2.8844869e-10 -9.2178919e-10 -394.68605 0 Loop time of 1.66938 on 1 procs for 1284 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685076748 -394.686051339 -394.686051339 Force two-norm initial, final = 0.349177 1.82044e-12 Force max component initial, final = 0.335394 1.11042e-12 Final line search alpha, max atom move = 1 1.11042e-12 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4878 | 1.4878 | 1.4878 | 0.0 | 89.13 Neigh | 0.024454 | 0.024454 | 0.024454 | 0.0 | 1.46 Comm | 0.034955 | 0.034955 | 0.034955 | 0.0 | 2.09 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.02 Modify | 0.0013299 | 0.0013299 | 0.0013299 | 0.0 | 0.08 Other | | 0.1205 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1115650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115650 -394.70369 -394.70369 -162.35944 -14.118366 -70.626805 -402.33315 -394.70369 0 1115700 -394.70569 -394.70569 10.720118 12.789239 9.3066386 10.064477 -394.70569 0 1115800 -394.70581 -394.70581 2.3357316 1.7970432 3.0587692 2.1513824 -394.70581 0 1115900 -394.70581 -394.70581 -0.8534432 -1.0649697 -0.99962894 -0.49573096 -394.70581 0 1116000 -394.70581 -394.70581 -0.57472553 -0.82050471 -0.7194707 -0.18420118 -394.70581 0 1116100 -394.70581 -394.70581 0.062903885 0.055551222 0.061609502 0.071550933 -394.70581 0 1116200 -394.70581 -394.70581 -0.015188459 -0.020697902 -0.027447994 0.0025805211 -394.70581 0 1116300 -394.70581 -394.70581 0.00059557077 -0.023214026 0.0037303649 0.021270374 -394.70581 0 1116361 -394.70581 -394.70581 -0.00037053426 -2.7946417e-06 -0.001290359 0.00018155087 -394.70581 0 Loop time of 0.920539 on 1 procs for 711 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -394.703690623 -394.705810027 -394.705810027 Force two-norm initial, final = 0.503144 2.74162e-06 Force max component initial, final = 0.484523 1.55342e-06 Final line search alpha, max atom move = 0.5 7.76709e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78088 | 0.78088 | 0.78088 | 0.0 | 84.83 Neigh | 0.034847 | 0.034847 | 0.034847 | 0.0 | 3.79 Comm | 0.035559 | 0.035559 | 0.035559 | 0.0 | 3.86 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.07 Other | | 0.06846 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1116361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116361 -394.73504 -394.73504 -214.2897 -45.346741 -93.808523 -503.71385 -394.73504 0 1116400 -394.73821 -394.73821 -5.1280312 -6.059072 2.741032 -12.066054 -394.73821 0 1116500 -394.73848 -394.73848 -1.0180306 -0.62750619 -0.98133775 -1.4452478 -394.73848 0 1116600 -394.73849 -394.73849 0.57905999 1.2525356 0.73176573 -0.24712133 -394.73849 0 1116700 -394.73849 -394.73849 -0.38364773 -0.90968488 -0.63485918 0.39360086 -394.73849 0 1116800 -394.73849 -394.73849 0.061418951 -0.0018365503 0.039412824 0.14668058 -394.73849 0 1116900 -394.73849 -394.73849 -0.0085605674 -0.014490519 -0.0057300749 -0.0054611084 -394.73849 0 1117000 -394.73849 -394.73849 -0.0011565372 -0.00089544053 -0.0021262264 -0.00044794459 -394.73849 0 1117080 -394.73849 -394.73849 -0.00045652425 -0.00086611194 -0.00088003959 0.00037657878 -394.73849 0 Loop time of 1.21878 on 1 procs for 719 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.735039848 -394.738490858 -394.738490858 Force two-norm initial, final = 0.633864 1.56815e-06 Force max component initial, final = 0.606416 1.05898e-06 Final line search alpha, max atom move = 1 1.05898e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 82.76 Neigh | 0.098171 | 0.098171 | 0.098171 | 0.0 | 8.05 Comm | 0.022032 | 0.022032 | 0.022032 | 0.0 | 1.81 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00076318 | 0.00076318 | 0.00076318 | 0.0 | 0.06 Other | | 0.08903 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 81 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 : 1117080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117080 -394.78275 -394.78275 -237.8609 -47.76849 -106.46561 -559.34861 -394.78275 0 1117100 -394.78652 -394.78652 48.33321 -104.40913 129.27026 120.1385 -394.78652 0 1117200 -394.7871 -394.7871 1.0131957 1.6337244 1.0174484 0.38841421 -394.7871 0 1117300 -394.78714 -394.78714 -0.25725366 -0.43396115 -0.15736798 -0.18043186 -394.78714 0 1117400 -394.78714 -394.78714 0.74454359 1.6016428 0.8485634 -0.21657541 -394.78714 0 1117500 -394.78714 -394.78714 0.032083805 0.022829666 0.0468504 0.02657135 -394.78714 0 1117600 -394.78714 -394.78714 0.030073759 0.020141464 0.028619145 0.041460669 -394.78714 0 1117700 -394.78714 -394.78714 0.014108677 0.015354961 0.014363887 0.012607184 -394.78714 0 1117713 -394.78714 -394.78714 -0.021796981 -0.027500732 -0.019256888 -0.018633323 -394.78714 0 Loop time of 0.903547 on 1 procs for 633 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.78275383 -394.787139024 -394.787139024 Force two-norm initial, final = 0.705869 6.14304e-05 Force max component initial, final = 0.673106 3.30771e-05 Final line search alpha, max atom move = 1 3.30771e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76501 | 0.76501 | 0.76501 | 0.0 | 84.67 Neigh | 0.038221 | 0.038221 | 0.038221 | 0.0 | 4.23 Comm | 0.019374 | 0.019374 | 0.019374 | 0.0 | 2.14 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.0007143 | 0.0007143 | 0.0007143 | 0.0 | 0.08 Other | | 0.08007 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1117713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117713 -394.84761 -394.84761 -230.93253 -14.682311 -109.22954 -568.88573 -394.84761 0 1117800 -394.85215 -394.85215 10.730881 -28.394424 54.985513 5.6015538 -394.85215 0 1117900 -394.85221 -394.85221 -1.4916248 -1.6252769 -0.82283451 -2.0267629 -394.85221 0 1118000 -394.85221 -394.85221 0.16325995 -0.097204431 0.45611564 0.13086864 -394.85221 0 1118100 -394.85221 -394.85221 -0.21075021 -0.38135151 -0.37981347 0.12891436 -394.85221 0 1118200 -394.85221 -394.85221 -0.0035925519 -0.0028844078 0.0014326359 -0.0093258838 -394.85221 0 1118300 -394.85221 -394.85221 -0.001403346 0.0011879692 -0.0017020846 -0.0036959226 -394.85221 0 1118400 -394.85221 -394.85221 -0.0010307309 -0.0015604273 0.00057304786 -0.0021048132 -394.85221 0 1118500 -394.85221 -394.85221 -3.2142356e-06 9.2221294e-06 -5.985452e-05 4.0989684e-05 -394.85221 0 1118600 -394.85221 -394.85221 1.7228782e-06 1.4940097e-06 2.2759615e-06 1.3986633e-06 -394.85221 0 1118645 -394.85221 -394.85221 1.1181651e-07 1.6382089e-07 1.5479105e-07 1.683758e-08 -394.85221 0 Loop time of 1.43635 on 1 procs for 932 steps with 116 atoms 71.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.847613115 -394.852209317 -394.852209317 Force two-norm initial, final = 0.718041 2.72462e-10 Force max component initial, final = 0.68427 1.96948e-10 Final line search alpha, max atom move = 1 1.96948e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1654 | 1.1654 | 1.1654 | 0.0 | 81.14 Neigh | 0.11875 | 0.11875 | 0.11875 | 0.0 | 8.27 Comm | 0.048145 | 0.048145 | 0.048145 | 0.0 | 3.35 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00099611 | 0.00099611 | 0.00099611 | 0.0 | 0.07 Other | | 0.1029 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1118645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118645 -394.92689 -394.92689 -196.05293 60.199624 -106.81305 -541.54535 -394.92689 0 1118700 -394.9309 -394.9309 -7.2365077 -5.9792001 -5.6950764 -10.035246 -394.9309 0 1118800 -394.93106 -394.93106 -2.1363964 3.3323066 -4.6853285 -5.0561673 -394.93106 0 1118900 -394.93106 -394.93106 0.046254956 0.027534982 0.50213018 -0.3909003 -394.93106 0 1119000 -394.93106 -394.93106 0.0011652506 9.7647269e-05 0.0014550161 0.0019430883 -394.93106 0 1119100 -394.93106 -394.93106 0.071517679 0.074980715 0.057832797 0.081739524 -394.93106 0 1119200 -394.93106 -394.93106 0.0077531886 0.013682192 0.0048010141 0.0047763594 -394.93106 0 1119300 -394.93106 -394.93106 0.012226817 0.018214445 0.0015420216 0.016923986 -394.93106 0 1119400 -394.93106 -394.93106 0.0066952425 0.006344838 0.0065715579 0.0071693316 -394.93106 0 1119493 -394.93106 -394.93106 -0.010473512 -0.008861645 -0.012486295 -0.010072597 -394.93106 0 Loop time of 0.990347 on 1 procs for 848 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.926885459 -394.931064722 -394.931064722 Force two-norm initial, final = 0.689579 2.50625e-05 Force max component initial, final = 0.651112 1.50081e-05 Final line search alpha, max atom move = 1 1.50081e-05 Iterations, force evaluations = 848 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82626 | 0.82626 | 0.82626 | 0.0 | 83.43 Neigh | 0.048797 | 0.048797 | 0.048797 | 0.0 | 4.93 Comm | 0.024969 | 0.024969 | 0.024969 | 0.0 | 2.52 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.09 Other | | 0.08929 | | | 9.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1119493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119493 -395.01455 -395.01455 -141.47137 178.49373 -107.89887 -495.00898 -395.01455 0 1119500 -395.01713 -395.01713 -70.424147 -68.535473 -67.597667 -75.139301 -395.01713 0 1119600 -395.01808 -395.01808 2.4907361 3.5540722 3.6645411 0.25359504 -395.01808 0 1119700 -395.01812 -395.01812 0.6253508 0.7689756 1.0171903 0.089886517 -395.01812 0 1119800 -395.01812 -395.01812 0.65351128 0.91250529 1.27776 -0.2297315 -395.01812 0 1119900 -395.01812 -395.01812 0.36865651 0.58276531 0.13233805 0.39086618 -395.01812 0 1120000 -395.01812 -395.01812 0.038464078 0.04583376 -0.011658805 0.081217279 -395.01812 0 1120100 -395.01812 -395.01812 0.014514038 0.018696864 0.010394722 0.014450528 -395.01812 0 1120200 -395.01812 -395.01812 0.11889415 0.13862532 0.14186505 0.076192061 -395.01812 0 1120300 -395.01812 -395.01812 0.00046362005 -0.0033307257 0.006767363 -0.0020457771 -395.01812 0 1120400 -395.01812 -395.01812 0.0004077284 0.0003502053 0.00047115261 0.00040182728 -395.01812 0 1120500 -395.01812 -395.01812 9.1556457e-06 2.1613567e-05 -1.3780968e-05 1.9634338e-05 -395.01812 0 1120600 -395.01812 -395.01812 4.889264e-09 -4.1875099e-08 2.2069936e-08 3.4472955e-08 -395.01812 0 1120700 -395.01812 -395.01812 -2.1829611e-09 -7.2418553e-09 -1.021314e-08 1.0906112e-08 -395.01812 0 1120800 -395.01812 -395.01812 -4.8519056e-09 -9.0558799e-09 5.0909614e-11 -5.5507464e-09 -395.01812 0 1120900 -395.01812 -395.01812 -1.2615375e-08 -8.399109e-09 -1.2582886e-08 -1.6864131e-08 -395.01812 0 1121000 -395.01812 -395.01812 9.754483e-10 -1.0664413e-10 1.7799869e-09 1.2530022e-09 -395.01812 0 Loop time of 2.41442 on 1 procs for 1507 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014554018 -395.01811571 -395.01811571 Force two-norm initial, final = 0.665998 2.85384e-12 Force max component initial, final = 0.594963 2.13918e-12 Final line search alpha, max atom move = 1 2.13918e-12 Iterations, force evaluations = 1507 3014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1505 | 2.1505 | 2.1505 | 0.0 | 89.07 Neigh | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.90 Comm | 0.05379 | 0.05379 | 0.05379 | 0.0 | 2.23 Output | 0.00030255 | 0.00030255 | 0.00030255 | 0.0 | 0.01 Modify | 0.0014658 | 0.0014658 | 0.0014658 | 0.0 | 0.06 Other | | 0.1866 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1121000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121000 -395.1036 -395.1036 -144.17282 197.60388 -123.62548 -506.49685 -395.1036 0 1121100 -395.10758 -395.10758 -8.6702513 -17.506959 -5.045254 -3.4585413 -395.10758 0 1121200 -395.10762 -395.10762 -0.15446285 0.048691835 -0.28878469 -0.22329569 -395.10762 0 1121300 -395.10762 -395.10762 -0.89993231 -1.0217145 -1.3027675 -0.37531501 -395.10762 0 1121400 -395.10762 -395.10762 -0.044709254 0.011067588 -0.12476187 -0.020433477 -395.10762 0 1121500 -395.10762 -395.10762 -0.0053012735 -0.015306956 -0.039072613 0.038475748 -395.10762 0 1121600 -395.10762 -395.10762 -0.057994082 -0.040688033 -0.043455684 -0.089838528 -395.10762 0 1121700 -395.10762 -395.10762 -0.037730007 -0.028530713 -0.068846817 -0.015812491 -395.10762 0 1121800 -395.10762 -395.10762 -0.022687573 -0.010444219 -0.032726458 -0.024892041 -395.10762 0 1121836 -395.10762 -395.10762 -0.0017167015 0.0040527062 -0.005836024 -0.0033667868 -395.10762 0 Loop time of 1.72916 on 1 procs for 836 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103603328 -395.107624404 -395.107624404 Force two-norm initial, final = 0.691372 1.17459e-05 Force max component initial, final = 0.608635 7.01216e-06 Final line search alpha, max atom move = 1 7.01216e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4425 | 1.4425 | 1.4425 | 0.0 | 83.42 Neigh | 0.13744 | 0.13744 | 0.13744 | 0.0 | 7.95 Comm | 0.048526 | 0.048526 | 0.048526 | 0.0 | 2.81 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.05 Other | | 0.09964 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1121836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121836 -395.19428 -395.19428 -271.10721 -9.4874034 -158.93554 -644.89869 -395.19428 0 1121900 -395.2008 -395.2008 -9.4758813 -14.812441 4.1824354 -17.797638 -395.2008 0 1122000 -395.20096 -395.20096 -6.908971 -4.2621315 -10.424954 -6.039828 -395.20096 0 1122100 -395.20096 -395.20096 0.066031692 0.26082162 -0.11250446 0.049777915 -395.20096 0 1122200 -395.20096 -395.20096 -0.30743454 -0.2411672 -0.14447949 -0.53665694 -395.20096 0 1122300 -395.20096 -395.20096 -0.038198763 -0.018420146 -0.061534181 -0.034641961 -395.20096 0 1122400 -395.20096 -395.20096 -0.025815486 -0.051338972 0.0066482741 -0.032755761 -395.20096 0 1122500 -395.20096 -395.20096 -0.012561414 -0.021922553 0.0019913706 -0.017753059 -395.20096 0 1122600 -395.20096 -395.20096 -0.0020172828 0.013727324 -0.0079073223 -0.01187185 -395.20096 0 1122656 -395.20096 -395.20096 0.0043653744 0.0099251356 0.0060148075 -0.0028438198 -395.20096 0 Loop time of 1.713 on 1 procs for 820 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.194282992 -395.200960571 -395.200960571 Force two-norm initial, final = 0.827388 1.46549e-05 Force max component initial, final = 0.774765 1.19157e-05 Final line search alpha, max atom move = 1 1.19157e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.442 | 1.442 | 1.442 | 0.0 | 84.18 Neigh | 0.071503 | 0.071503 | 0.071503 | 0.0 | 4.17 Comm | 0.051737 | 0.051737 | 0.051737 | 0.0 | 3.02 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.05 Other | | 0.1467 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 77 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 : 1122656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122656 -395.29008 -395.29008 -342.26217 -226.77053 -143.5643 -656.45167 -395.29008 0 1122700 -395.29552 -395.29552 9.7813687 3.0190307 16.825473 9.4996021 -395.29552 0 1122800 -395.29579 -395.29579 -0.53737296 1.6049762 -0.095368729 -3.1217263 -395.29579 0 1122900 -395.2958 -395.2958 -0.431973 0.37865646 -1.0043032 -0.67027223 -395.2958 0 1123000 -395.2958 -395.2958 -0.20909329 -0.31389758 -0.22312228 -0.090259999 -395.2958 0 1123100 -395.2958 -395.2958 -0.13393353 -0.042275151 -0.23204768 -0.12747776 -395.2958 0 1123200 -395.2958 -395.2958 -0.033153774 -0.051844271 -0.028716002 -0.018901048 -395.2958 0 1123300 -395.2958 -395.2958 -0.080433744 -0.078180855 -0.093623292 -0.069497085 -395.2958 0 1123400 -395.2958 -395.2958 0.13137287 0.2241403 0.086638675 0.083339644 -395.2958 0 1123500 -395.2958 -395.2958 0.016852509 -0.0021951695 0.024563339 0.028189357 -395.2958 0 1123600 -395.2958 -395.2958 0.0050918557 0.0088123549 0.0029117747 0.0035514375 -395.2958 0 1123700 -395.2958 -395.2958 0.018050532 0.0029724051 0.033161673 0.018017517 -395.2958 0 1123800 -395.2958 -395.2958 -0.0010694166 -0.00095377977 -0.0010420036 -0.0012124666 -395.2958 0 1123900 -395.2958 -395.2958 -1.1823373e-06 -4.717658e-05 1.9294058e-05 2.4335509e-05 -395.2958 0 1124000 -395.2958 -395.2958 -4.4212671e-08 4.1871813e-07 -1.245449e-06 6.9409281e-07 -395.2958 0 1124100 -395.2958 -395.2958 1.7752446e-08 5.8956348e-08 3.2017356e-09 -8.900745e-09 -395.2958 0 1124200 -395.2958 -395.2958 -3.5838745e-09 -4.8208446e-09 -5.560341e-09 -3.704377e-10 -395.2958 0 1124278 -395.2958 -395.2958 1.4320046e-09 1.2232676e-09 9.4536449e-10 2.1273818e-09 -395.2958 0 Loop time of 3.05839 on 1 procs for 1622 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.290081965 -395.295795392 -395.295795392 Force two-norm initial, final = 0.879609 3.23549e-12 Force max component initial, final = 0.78832 2.55498e-12 Final line search alpha, max atom move = 1 2.55498e-12 Iterations, force evaluations = 1622 3244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6113 | 2.6113 | 2.6113 | 0.0 | 85.38 Neigh | 0.037965 | 0.037965 | 0.037965 | 0.0 | 1.24 Comm | 0.13596 | 0.13596 | 0.13596 | 0.0 | 4.45 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.01 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.05 Other | | 0.2714 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1124278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124278 -395.37566 -395.37566 -355.68422 -399.00156 -104.75289 -563.2982 -395.37566 0 1124300 -395.379 -395.379 1.5855324 -8.1040188 11.495192 1.3654239 -395.379 0 1124400 -395.37938 -395.37938 -13.789826 -11.14913 -21.855278 -8.3650702 -395.37938 0 1124500 -395.37939 -395.37939 -0.54850547 -0.45536886 -0.94620092 -0.24394662 -395.37939 0 1124600 -395.37939 -395.37939 -0.15040672 -0.26973342 -0.15842795 -0.023058796 -395.37939 0 1124700 -395.37939 -395.37939 -0.1695638 0.26069773 0.093901461 -0.8632906 -395.37939 0 1124800 -395.37939 -395.37939 0.12274898 0.18799895 0.046843667 0.13340433 -395.37939 0 1124900 -395.37939 -395.37939 -0.0016866978 1.4049425e-05 -0.0060519687 0.00097782581 -395.37939 0 1125000 -395.37939 -395.37939 0.01623678 0.017296439 0.0129892 0.018424699 -395.37939 0 1125100 -395.37939 -395.37939 -3.5475303e-05 0.00031562991 -0.00031812934 -0.00010392648 -395.37939 0 1125200 -395.37939 -395.37939 -5.5379801e-07 -1.6100232e-06 1.3752956e-05 -1.3804326e-05 -395.37939 0 1125300 -395.37939 -395.37939 2.9982385e-06 -1.2095029e-06 2.5253947e-06 7.6788237e-06 -395.37939 0 1125400 -395.37939 -395.37939 -1.9511933e-07 -2.0228783e-07 -2.2007505e-07 -1.6299511e-07 -395.37939 0 1125418 -395.37939 -395.37939 -1.1496135e-08 -6.1022688e-08 3.3478559e-08 -6.9442769e-09 -395.37939 0 Loop time of 1.64381 on 1 procs for 1140 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375655536 -395.379391763 -395.379391763 Force two-norm initial, final = 0.858014 8.48444e-11 Force max component initial, final = 0.676172 7.32387e-11 Final line search alpha, max atom move = 1 7.32387e-11 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3623 | 1.3623 | 1.3623 | 0.0 | 82.88 Neigh | 0.08687 | 0.08687 | 0.08687 | 0.0 | 5.28 Comm | 0.048913 | 0.048913 | 0.048913 | 0.0 | 2.98 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.08 Other | | 0.1442 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1125418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125418 -395.43963 -395.43963 -353.68962 -489.51905 -85.414605 -486.1352 -395.43963 0 1125500 -395.44241 -395.44241 2.2760493 0.76730983 2.7276857 3.3331523 -395.44241 0 1125600 -395.44245 -395.44245 0.34875955 -0.45679673 0.46175889 1.0413165 -395.44245 0 1125700 -395.44245 -395.44245 -0.21906233 -0.038446525 -0.050793916 -0.56794655 -395.44245 0 1125800 -395.44245 -395.44245 0.017342806 -0.010116935 -0.01358747 0.075732822 -395.44245 0 1125900 -395.44245 -395.44245 -0.041721202 -0.088282233 0.19403477 -0.23091614 -395.44245 0 1126000 -395.44245 -395.44245 0.0028790932 0.0037129656 0.0018728933 0.0030514206 -395.44245 0 1126100 -395.44245 -395.44245 0.00028194748 0.00073815052 0.00019720299 -8.951107e-05 -395.44245 0 1126200 -395.44245 -395.44245 -2.5247326e-07 2.9114359e-05 1.4795944e-05 -4.4667723e-05 -395.44245 0 1126300 -395.44245 -395.44245 -5.3627886e-08 -1.0162764e-07 -1.2197075e-07 6.2714734e-08 -395.44245 0 1126400 -395.44245 -395.44245 -2.3327582e-09 -1.6345307e-08 1.6766322e-09 7.6704e-09 -395.44245 0 1126500 -395.44245 -395.44245 4.9939672e-09 1.9650064e-09 6.3331601e-09 6.683735e-09 -395.44245 0 1126508 -395.44245 -395.44245 7.3648543e-10 9.727201e-10 -1.578785e-11 1.252524e-09 -395.44245 0 Loop time of 2.06067 on 1 procs for 1090 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.439633274 -395.442447072 -395.442447072 Force two-norm initial, final = 0.84817 2.53466e-12 Force max component initial, final = 0.587373 1.50274e-12 Final line search alpha, max atom move = 1 1.50274e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7759 | 1.7759 | 1.7759 | 0.0 | 86.18 Neigh | 0.044374 | 0.044374 | 0.044374 | 0.0 | 2.15 Comm | 0.088139 | 0.088139 | 0.088139 | 0.0 | 4.28 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.01 Modify | 0.0011163 | 0.0011163 | 0.0011163 | 0.0 | 0.05 Other | | 0.1509 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 99 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 : 1126508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126508 -395.48004 -395.48004 -270.3673 -400.09864 -52.933765 -358.06948 -395.48004 0 1126600 -395.4816 -395.4816 13.711902 23.385615 -15.216383 32.966476 -395.4816 0 1126700 -395.48161 -395.48161 0.61115315 0.065998712 1.0816803 0.68578047 -395.48161 0 1126800 -395.48161 -395.48161 -0.55839808 0.046449299 -0.74504425 -0.97659928 -395.48161 0 1126900 -395.48161 -395.48161 0.048891651 0.63753948 -0.94475427 0.45388974 -395.48161 0 1127000 -395.48161 -395.48161 0.045566889 0.040356825 0.024637833 0.071706009 -395.48161 0 1127100 -395.48161 -395.48161 1.7379034e-05 0.0001013639 -0.00021011782 0.00016089103 -395.48161 0 1127101 -395.48161 -395.48161 1.7379034e-05 0.0001013639 -0.00021011782 0.00016089103 -395.48161 0 Loop time of 0.74575 on 1 procs for 593 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.480038048 -395.481613768 -395.481613768 Force two-norm initial, final = 0.656059 1.0288e-05 Force max component initial, final = 0.47988 2.34759e-06 Final line search alpha, max atom move = 0.5 1.1738e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62024 | 0.62024 | 0.62024 | 0.0 | 83.17 Neigh | 0.059825 | 0.059825 | 0.059825 | 0.0 | 8.02 Comm | 0.016836 | 0.016836 | 0.016836 | 0.0 | 2.26 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.08 Other | | 0.04816 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1127101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127101 -395.4977 -395.4977 -129.99885 -221.42841 1.6260214 -170.19415 -395.4977 0 1127200 -395.49809 -395.49809 0.77444611 0.15709873 0.12435508 2.0418845 -395.49809 0 1127300 -395.49809 -395.49809 0.83681909 1.9491921 1.1084435 -0.54717832 -395.49809 0 1127400 -395.49809 -395.49809 -0.06103056 -0.099791492 0.082688782 -0.16598897 -395.49809 0 1127500 -395.49809 -395.49809 -0.0092339704 -0.0025803098 -0.0056238023 -0.019497799 -395.49809 0 1127600 -395.49809 -395.49809 0.034064775 0.046672334 0.024980484 0.030541508 -395.49809 0 1127700 -395.49809 -395.49809 -0.024308479 -0.017878165 -0.025460631 -0.029586643 -395.49809 0 1127765 -395.49809 -395.49809 -0.058653969 -0.046766898 -0.037254982 -0.091940027 -395.49809 0 Loop time of 1.20785 on 1 procs for 664 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.497695921 -395.498093966 -395.498093966 Force two-norm initial, final = 0.338671 0.000140397 Force max component initial, final = 0.265491 0.000110229 Final line search alpha, max atom move = 1 0.000110229 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0602 | 1.0602 | 1.0602 | 0.0 | 87.78 Neigh | 0.016856 | 0.016856 | 0.016856 | 0.0 | 1.40 Comm | 0.036976 | 0.036976 | 0.036976 | 0.0 | 3.06 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.06 Other | | 0.09298 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 1127765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127765 -395.49337 -395.49337 34.494484 -18.614772 77.340588 44.757638 -395.49337 0 1127800 -395.49344 -395.49344 4.2026614 7.0698623 1.6593721 3.8787497 -395.49344 0 1127900 -395.49344 -395.49344 0.76786833 -0.89315719 1.980006 1.2167561 -395.49344 0 1128000 -395.49344 -395.49344 1.3683166 1.7674544 0.33244542 2.0050499 -395.49344 0 1128100 -395.49344 -395.49344 0.76340481 1.149589 -0.11166356 1.2522889 -395.49344 0 1128200 -395.49345 -395.49345 0.080293676 0.91326398 0.50765439 -1.1800373 -395.49345 0 1128300 -395.49345 -395.49345 -0.026142709 -0.060614585 -0.0119345 -0.0058790425 -395.49345 0 1128400 -395.49345 -395.49345 -0.0039715055 -0.008881726 -0.0039554421 0.00092265169 -395.49345 0 1128500 -395.49345 -395.49345 0.002628725 0.0028811637 0.0029559922 0.0020490191 -395.49345 0 1128600 -395.49345 -395.49345 4.2647473e-05 4.3694751e-05 4.4338696e-05 3.9908973e-05 -395.49345 0 1128613 -395.49345 -395.49345 -2.6261422e-08 -1.4201197e-06 -1.3395571e-06 2.6808925e-06 -395.49345 0 Loop time of 1.02434 on 1 procs for 848 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.49336947 -395.493445382 -395.493445382 Force two-norm initial, final = 0.111308 6.61904e-09 Force max component initial, final = 0.0927148 3.21386e-09 Final line search alpha, max atom move = 1 3.21386e-09 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92252 | 0.92252 | 0.92252 | 0.0 | 90.06 Neigh | 0.0042107 | 0.0042107 | 0.0042107 | 0.0 | 0.41 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 3.54 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.08 Other | | 0.06042 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1128613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128613 -395.46801 -395.46801 167.04307 129.82952 160.8117 210.48799 -395.46801 0 1128700 -395.46841 -395.46841 2.7735348 3.0089684 2.9889815 2.3226545 -395.46841 0 1128800 -395.46842 -395.46842 0.27696476 1.6718712 0.070068336 -0.9110453 -395.46842 0 1128900 -395.46842 -395.46842 0.61909635 0.18011597 0.90318872 0.77398436 -395.46842 0 1129000 -395.46842 -395.46842 0.21260335 0.53228993 -0.18188141 0.28740154 -395.46842 0 1129100 -395.46842 -395.46842 0.1910878 0.18204031 0.39540653 -0.0041834204 -395.46842 0 1129200 -395.46842 -395.46842 -0.065821004 -0.28178174 -0.31254453 0.39686326 -395.46842 0 1129275 -395.46842 -395.46842 -0.019225822 -0.034302539 -0.039653356 0.016278431 -395.46842 0 Loop time of 0.884142 on 1 procs for 662 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.468014136 -395.468415792 -395.468415792 Force two-norm initial, final = 0.357434 7.27372e-05 Force max component initial, final = 0.252341 4.75443e-05 Final line search alpha, max atom move = 1 4.75443e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76067 | 0.76067 | 0.76067 | 0.0 | 86.03 Neigh | 0.028448 | 0.028448 | 0.028448 | 0.0 | 3.22 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 2.05 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.07 Other | | 0.07615 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 68 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 : 1129275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129275 -395.42257 -395.42257 244.41503 189.79714 237.64265 305.80529 -395.42257 0 1129300 -395.42325 -395.42325 -10.968308 -61.067268 5.5632523 22.59909 -395.42325 0 1129400 -395.42337 -395.42337 6.4273831 4.0187719 8.5565566 6.7068208 -395.42337 0 1129500 -395.42337 -395.42337 -0.42138062 -0.40119942 -0.33728137 -0.52566106 -395.42337 0 1129600 -395.42337 -395.42337 0.21701043 -0.077197124 0.50723562 0.2209928 -395.42337 0 1129700 -395.42337 -395.42337 0.019338935 -0.0010219867 -0.0084058525 0.067444645 -395.42337 0 1129800 -395.42337 -395.42337 -8.4441342e-05 0.00010743971 -0.00019321473 -0.00016754901 -395.42337 0 1129850 -395.42337 -395.42337 2.8673337e-05 3.9478577e-05 -0.00020526858 0.00025181002 -395.42337 0 Loop time of 0.800574 on 1 procs for 575 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.422570544 -395.423368368 -395.423368368 Force two-norm initial, final = 0.522482 5.46723e-07 Force max component initial, final = 0.366685 3.01978e-07 Final line search alpha, max atom move = 1 3.01978e-07 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6351 | 0.6351 | 0.6351 | 0.0 | 79.33 Neigh | 0.10178 | 0.10178 | 0.10178 | 0.0 | 12.71 Comm | 0.016305 | 0.016305 | 0.016305 | 0.0 | 2.04 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.07 Other | | 0.04673 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1129850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129850 -395.36023 -395.36023 294.5278 208.5309 284.6793 390.37319 -395.36023 0 1129900 -395.36166 -395.36166 -3.6282135 -11.425733 -4.5947319 5.1358246 -395.36166 0 1130000 -395.36173 -395.36173 1.4039302 1.9440359 0.88980939 1.3779452 -395.36173 0 1130100 -395.36173 -395.36173 0.12001917 -0.25181579 -0.066885675 0.67875898 -395.36173 0 1130200 -395.36173 -395.36173 0.062847401 0.053012876 -0.027364574 0.1628939 -395.36173 0 1130300 -395.36173 -395.36173 0.064884374 0.21169047 0.016168045 -0.033205395 -395.36173 0 1130400 -395.36173 -395.36173 0.0057718788 -0.0019260904 0.023966639 -0.0047249123 -395.36173 0 1130500 -395.36173 -395.36173 0.0087475015 0.024013064 0.0082157042 -0.0059862634 -395.36173 0 1130600 -395.36173 -395.36173 0.024550144 0.024269685 0.015016503 0.034364245 -395.36173 0 1130700 -395.36173 -395.36173 -0.0015962332 0.00031196083 -0.0028956071 -0.0022050534 -395.36173 0 1130800 -395.36173 -395.36173 6.639543e-05 0.00012322032 -8.2210447e-05 0.00015817641 -395.36173 0 1130818 -395.36173 -395.36173 -2.3437888e-05 -1.5040616e-05 -1.573162e-05 -3.954143e-05 -395.36173 0 Loop time of 1.12396 on 1 procs for 968 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.360228562 -395.361731966 -395.361731966 Force two-norm initial, final = 0.639423 7.56034e-08 Force max component initial, final = 0.468226 4.74338e-08 Final line search alpha, max atom move = 1 4.74338e-08 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99144 | 0.99144 | 0.99144 | 0.0 | 88.21 Neigh | 0.022937 | 0.022937 | 0.022937 | 0.0 | 2.04 Comm | 0.032232 | 0.032232 | 0.032232 | 0.0 | 2.87 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.08 Other | | 0.07621 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 56 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 : 1130818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130818 -395.29225 -395.29225 318.78371 219.6575 274.92393 461.76969 -395.29225 0 1130900 -395.29473 -395.29473 8.9236957 15.216185 11.424023 0.13087946 -395.29473 0 1131000 -395.29475 -395.29475 0.558786 0.92421307 0.47404694 0.27809798 -395.29475 0 1131100 -395.29475 -395.29475 -0.99566428 -1.2487448 -1.1788562 -0.55939179 -395.29475 0 1131200 -395.29475 -395.29475 0.014420124 0.13339948 0.092289647 -0.18242875 -395.29475 0 1131300 -395.29475 -395.29475 0.035842487 0.030240553 0.027822162 0.049464745 -395.29475 0 1131400 -395.29475 -395.29475 -0.00056616012 -0.00072699803 0.00055936286 -0.0015308452 -395.29475 0 1131500 -395.29475 -395.29475 -0.00066304592 -0.00073321596 -0.00026633047 -0.00098959133 -395.29475 0 1131600 -395.29475 -395.29475 -2.2373079e-08 -4.2515114e-07 2.9292906e-08 3.2873899e-07 -395.29475 0 1131686 -395.29475 -395.29475 -2.018902e-08 -2.2137277e-08 -1.6285634e-08 -2.2144149e-08 -395.29475 0 Loop time of 0.875559 on 1 procs for 868 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.292247414 -395.294754706 -395.294754706 Force two-norm initial, final = 0.708654 4.65212e-11 Force max component initial, final = 0.554069 2.65737e-11 Final line search alpha, max atom move = 1 2.65737e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76336 | 0.76336 | 0.76336 | 0.0 | 87.19 Neigh | 0.02684 | 0.02684 | 0.02684 | 0.0 | 3.07 Comm | 0.021443 | 0.021443 | 0.021443 | 0.0 | 2.45 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.09 Other | | 0.06294 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 69 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 : 1131686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131686 -395.2306 -395.2306 242.02191 134.65445 230.3783 361.03298 -395.2306 0 1131700 -395.23183 -395.23183 45.666762 18.063569 45.759056 73.177661 -395.23183 0 1131800 -395.23218 -395.23218 1.196915 1.0791363 1.2531704 1.2584384 -395.23218 0 1131900 -395.23219 -395.23219 0.30835399 -0.78657823 1.8812715 -0.16963131 -395.23219 0 1132000 -395.23219 -395.23219 -0.0088084834 0.017900473 0.045938696 -0.090264619 -395.23219 0 1132100 -395.23219 -395.23219 0.046647829 0.078967868 0.041857868 0.019117751 -395.23219 0 1132200 -395.23219 -395.23219 0.023565351 0.064736032 0.0074973446 -0.001537324 -395.23219 0 1132300 -395.23219 -395.23219 0.0065796991 0.0054482386 0.0016372238 0.012653635 -395.23219 0 1132400 -395.23219 -395.23219 3.7403777e-06 0.00021944095 -0.0001653729 -4.2846919e-05 -395.23219 0 1132500 -395.23219 -395.23219 7.2784775e-09 -2.0435629e-06 1.6454896e-06 4.199087e-07 -395.23219 0 1132600 -395.23219 -395.23219 1.8063428e-08 -3.6810732e-08 1.5545325e-07 -6.4452234e-08 -395.23219 0 1132700 -395.23219 -395.23219 -3.8830362e-09 1.1865786e-09 -1.1150144e-08 -1.6855431e-09 -395.23219 0 1132720 -395.23219 -395.23219 -1.0261878e-08 4.4417763e-09 -2.5071193e-08 -1.0156216e-08 -395.23219 0 Loop time of 1.1938 on 1 procs for 1034 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.230598979 -395.232192054 -395.232192054 Force two-norm initial, final = 0.548149 3.32557e-11 Force max component initial, final = 0.433392 3.01046e-11 Final line search alpha, max atom move = 1 3.01046e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 87.65 Neigh | 0.031846 | 0.031846 | 0.031846 | 0.0 | 2.67 Comm | 0.032028 | 0.032028 | 0.032028 | 0.0 | 2.68 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.02 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.09 Other | | 0.0822 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132720 -395.1775 -395.1775 150.70072 44.158227 165.69224 242.25169 -395.1775 0 1132800 -395.17819 -395.17819 -22.178357 -16.390287 -24.493069 -25.651715 -395.17819 0 1132900 -395.1782 -395.1782 0.50880219 0.68690426 0.43605165 0.40345065 -395.1782 0 1133000 -395.1782 -395.1782 0.045673738 0.040307837 0.064804442 0.031908937 -395.1782 0 1133100 -395.1782 -395.1782 0.0020312057 0.0066282357 -0.01397904 0.013444421 -395.1782 0 1133200 -395.1782 -395.1782 -0.0013592433 -0.0025488786 -0.0013242202 -0.00020463108 -395.1782 0 1133300 -395.1782 -395.1782 0.0010885651 0.0011481072 0.0010274684 0.0010901197 -395.1782 0 1133400 -395.1782 -395.1782 -6.6411509e-05 -1.5043839e-05 -2.8594366e-05 -0.00015559632 -395.1782 0 1133500 -395.1782 -395.1782 4.5703315e-08 1.3344317e-07 2.7183941e-09 9.4838043e-10 -395.1782 0 1133546 -395.1782 -395.1782 3.5807838e-08 1.8586357e-08 6.2766153e-08 2.6071004e-08 -395.1782 0 Loop time of 1.20443 on 1 procs for 826 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.177500824 -395.178201088 -395.178201088 Force two-norm initial, final = 0.361588 8.54318e-11 Force max component initial, final = 0.290911 7.53861e-11 Final line search alpha, max atom move = 1 7.53861e-11 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0195 | 1.0195 | 1.0195 | 0.0 | 84.64 Neigh | 0.031267 | 0.031267 | 0.031267 | 0.0 | 2.60 Comm | 0.039168 | 0.039168 | 0.039168 | 0.0 | 3.25 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.07 Other | | 0.1135 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 60 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 : 1133546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133546 -395.13788 -395.13788 83.27591 -0.30747199 86.014713 164.12049 -395.13788 0 1133600 -395.13816 -395.13816 -1.7644646 -3.05724 -1.661237 -0.57491685 -395.13816 0 1133700 -395.13817 -395.13817 0.017395756 -0.094415177 0.27504493 -0.12844249 -395.13817 0 1133800 -395.13817 -395.13817 0.30907852 0.16602791 0.39675432 0.36445333 -395.13817 0 1133900 -395.13817 -395.13817 0.32878654 0.61482439 0.21468578 0.15684944 -395.13817 0 1134000 -395.13817 -395.13817 0.071437801 0.12561197 -0.22056741 0.30926884 -395.13817 0 1134100 -395.13817 -395.13817 -0.046918661 0.0091259956 -0.066867633 -0.083014345 -395.13817 0 1134168 -395.13817 -395.13817 -0.043512818 -0.066927739 -0.075630942 0.012020228 -395.13817 0 Loop time of 1.17671 on 1 procs for 622 steps with 116 atoms 54.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.137884595 -395.138173116 -395.138173116 Force two-norm initial, final = 0.22522 0.000134057 Force max component initial, final = 0.197135 9.0856e-05 Final line search alpha, max atom move = 1 9.0856e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93219 | 0.93219 | 0.93219 | 0.0 | 79.22 Neigh | 0.021594 | 0.021594 | 0.021594 | 0.0 | 1.84 Comm | 0.058084 | 0.058084 | 0.058084 | 0.0 | 4.94 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.06 Other | | 0.1641 | | | 13.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1134168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134168 -395.11618 -395.11618 22.835888 -24.174718 -3.1879847 95.870367 -395.11618 0 1134200 -395.11624 -395.11624 -7.6405482 -6.5573342 -14.969302 -1.3950086 -395.11624 0 1134300 -395.11625 -395.11625 -0.90911162 0.69138623 -0.76258595 -2.6561351 -395.11625 0 1134400 -395.11625 -395.11625 -0.27217764 -0.70101097 0.19507053 -0.31059246 -395.11625 0 1134500 -395.11625 -395.11625 0.01660232 0.20563599 0.37571178 -0.53154081 -395.11625 0 1134600 -395.11625 -395.11625 -0.12813659 -0.11497606 -0.11486478 -0.15456893 -395.11625 0 1134700 -395.11625 -395.11625 -0.0054283057 0.00017905693 -0.0064595044 -0.010004469 -395.11625 0 1134800 -395.11625 -395.11625 -0.0041579293 -0.0070109224 -0.0021329643 -0.0033299012 -395.11625 0 1134900 -395.11625 -395.11625 0.00014984668 0.00026203147 7.9256176e-05 0.0001082524 -395.11625 0 1135000 -395.11625 -395.11625 8.2636794e-07 1.0647312e-06 -2.6418632e-07 1.6785589e-06 -395.11625 0 1135100 -395.11625 -395.11625 4.4639549e-07 2.9350854e-07 6.7522389e-07 3.7045402e-07 -395.11625 0 1135200 -395.11625 -395.11625 -3.3761956e-09 1.0844796e-08 -4.6164337e-08 2.5190953e-08 -395.11625 0 1135300 -395.11625 -395.11625 -5.3953987e-09 2.9698479e-09 -2.2899676e-08 3.7436317e-09 -395.11625 0 1135326 -395.11625 -395.11625 8.2908751e-10 8.0058297e-09 1.4667845e-11 -5.5332351e-09 -395.11625 0 Loop time of 2.12447 on 1 procs for 1158 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116179472 -395.116249649 -395.116249649 Force two-norm initial, final = 0.119606 1.19368e-11 Force max component initial, final = 0.115173 9.61867e-12 Final line search alpha, max atom move = 1 9.61867e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.851 | 1.851 | 1.851 | 0.0 | 87.13 Neigh | 0.025358 | 0.025358 | 0.025358 | 0.0 | 1.19 Comm | 0.056268 | 0.056268 | 0.056268 | 0.0 | 2.65 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.05 Other | | 0.1905 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1135326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135326 -395.11339 -395.11339 -41.556101 -51.786971 -94.986413 22.105082 -395.11339 0 1135400 -395.11344 -395.11344 -0.29757234 0.18500036 -0.42352355 -0.65419384 -395.11344 0 1135500 -395.11344 -395.11344 -1.2183959 -0.7600666 -1.29688 -1.5982412 -395.11344 0 1135600 -395.11344 -395.11344 0.45477765 0.37297418 0.39210565 0.59925311 -395.11344 0 1135700 -395.11344 -395.11344 -0.020153367 -0.0072524102 0.0074483107 -0.060656003 -395.11344 0 1135800 -395.11344 -395.11344 -0.010935251 -0.018249385 -0.017356728 0.002800361 -395.11344 0 1135900 -395.11344 -395.11344 -0.0039751479 -0.00035779839 -0.0036640412 -0.007903604 -395.11344 0 1135996 -395.11344 -395.11344 -0.0023380079 -0.0038444059 -0.0037494052 0.00057978728 -395.11344 0 Loop time of 1.35664 on 1 procs for 670 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113385864 -395.1134445 -395.1134445 Force two-norm initial, final = 0.134609 6.6657e-06 Force max component initial, final = 0.114117 4.61857e-06 Final line search alpha, max atom move = 1 4.61857e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2312 | 1.2312 | 1.2312 | 0.0 | 90.76 Neigh | 0.037359 | 0.037359 | 0.037359 | 0.0 | 2.75 Comm | 0.030017 | 0.030017 | 0.030017 | 0.0 | 2.21 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Other | | 0.05717 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1135996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135996 -395.12717 -395.12717 -118.12104 -103.73516 -180.50348 -70.124473 -395.12717 0 1136000 -395.12733 -395.12733 -52.479982 -219.1637 10.060062 51.66369 -395.12733 0 1136100 -395.1275 -395.1275 -0.35391604 -0.060475051 -0.13752809 -0.86374499 -395.1275 0 1136200 -395.12751 -395.12751 -0.22496566 -0.005873204 0.11259872 -0.7816225 -395.12751 0 1136300 -395.12751 -395.12751 0.60650486 1.1853029 1.050617 -0.41640535 -395.12751 0 1136400 -395.12751 -395.12751 -0.053423129 -0.089776789 -0.10306484 0.032572239 -395.12751 0 1136500 -395.12751 -395.12751 0.037785741 0.041794108 0.033914257 0.037648858 -395.12751 0 1136600 -395.12751 -395.12751 0.0013635561 0.0073601748 -0.0049732825 0.0017037761 -395.12751 0 1136700 -395.12751 -395.12751 3.593061e-05 -0.00027569114 -0.00080835422 0.0011918372 -395.12751 0 1136800 -395.12751 -395.12751 1.7994947e-07 1.0235918e-06 7.7646619e-07 -1.2602095e-06 -395.12751 0 1136864 -395.12751 -395.12751 -1.3973348e-07 -1.3548849e-07 -1.3809741e-07 -1.4561453e-07 -395.12751 0 Loop time of 1.13417 on 1 procs for 868 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127169969 -395.127507352 -395.127507352 Force two-norm initial, final = 0.268718 2.91206e-10 Force max component initial, final = 0.216841 1.74893e-10 Final line search alpha, max atom move = 1 1.74893e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0307 | 1.0307 | 1.0307 | 0.0 | 90.88 Neigh | 0.016185 | 0.016185 | 0.016185 | 0.0 | 1.43 Comm | 0.021438 | 0.021438 | 0.021438 | 0.0 | 1.89 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00085735 | 0.00085735 | 0.00085735 | 0.0 | 0.08 Other | | 0.06477 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1136864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136864 -395.15334 -395.15334 -209.19094 -189.20698 -247.66878 -190.69705 -395.15334 0 1136900 -395.15432 -395.15432 -5.539631 -7.5983544 -5.5231788 -3.4973598 -395.15432 0 1137000 -395.15442 -395.15442 -0.20628215 -0.4356718 1.0201681 -1.2033428 -395.15442 0 1137100 -395.15443 -395.15443 -0.41355558 -0.17786617 -0.60148283 -0.46131773 -395.15443 0 1137200 -395.15443 -395.15443 -0.76302408 -0.10551896 -1.314985 -0.86856826 -395.15443 0 1137300 -395.15443 -395.15443 0.045733312 0.17956092 0.0074422074 -0.049803193 -395.15443 0 1137400 -395.15443 -395.15443 0.084934774 0.075810716 0.028976763 0.15001684 -395.15443 0 1137500 -395.15443 -395.15443 0.23567757 0.3482922 0.32918443 0.029556065 -395.15443 0 1137600 -395.15443 -395.15443 0.14814778 0.2469061 0.15318061 0.044356622 -395.15443 0 1137689 -395.15443 -395.15443 -0.01651499 -0.030903612 -0.024316387 0.0056750293 -395.15443 0 Loop time of 1.0497 on 1 procs for 825 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153337279 -395.154427416 -395.154427416 Force two-norm initial, final = 0.447137 7.36337e-05 Force max component initial, final = 0.297465 3.71086e-05 Final line search alpha, max atom move = 1 3.71086e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90851 | 0.90851 | 0.90851 | 0.0 | 86.55 Neigh | 0.024147 | 0.024147 | 0.024147 | 0.0 | 2.30 Comm | 0.022146 | 0.022146 | 0.022146 | 0.0 | 2.11 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.08 Other | | 0.0939 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1137689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137689 -395.18889 -395.18889 -292.30798 -275.53607 -283.5403 -317.84757 -395.18889 0 1137700 -395.19056 -395.19056 -84.329488 -111.45608 -113.80827 -27.724113 -395.19056 0 1137800 -395.19103 -395.19103 2.9155556 1.5225642 -4.8185788 12.042681 -395.19103 0 1137900 -395.19104 -395.19104 0.025199737 0.40137263 -0.31794538 -0.0078280346 -395.19104 0 1138000 -395.19104 -395.19104 -0.088726509 0.15080477 -0.11570902 -0.30127528 -395.19104 0 1138100 -395.19104 -395.19104 0.0099917612 0.022807956 0.023091216 -0.015923888 -395.19104 0 1138200 -395.19104 -395.19104 0.005363982 -0.01145467 0.04543089 -0.017884274 -395.19104 0 1138300 -395.19104 -395.19104 0.00023384832 0.020923763 0.025477037 -0.045699256 -395.19104 0 1138400 -395.19104 -395.19104 0.0028235399 0.004099877 0.00028036766 0.0040903752 -395.19104 0 1138500 -395.19104 -395.19104 0.0032491054 0.0092578935 0.002099791 -0.0016103683 -395.19104 0 1138600 -395.19104 -395.19104 0.00078724806 -0.0010222151 0.0017737408 0.0016102185 -395.19104 0 1138700 -395.19104 -395.19104 0.00034569386 -6.9019446e-05 0.0003123289 0.00079377212 -395.19104 0 1138800 -395.19104 -395.19104 0.0001451415 0.00027879734 3.9549398e-05 0.00011707776 -395.19104 0 1138900 -395.19104 -395.19104 1.9623493e-06 2.1785823e-06 6.5726864e-07 3.0511969e-06 -395.19104 0 1139000 -395.19104 -395.19104 -2.5940326e-09 -1.9095863e-08 -5.2028824e-09 1.6516648e-08 -395.19104 0 1139100 -395.19104 -395.19104 -3.4115061e-08 -4.2290126e-08 -2.0036603e-08 -4.0018455e-08 -395.19104 0 1139156 -395.19104 -395.19104 -1.3585864e-10 -5.8042308e-10 -1.5331496e-10 3.2616213e-10 -395.19104 0 Loop time of 1.64154 on 1 procs for 1467 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.188890172 -395.191035601 -395.191035601 Force two-norm initial, final = 0.621073 1.35914e-12 Force max component initial, final = 0.381618 6.96671e-13 Final line search alpha, max atom move = 1 6.96671e-13 Iterations, force evaluations = 1467 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4136 | 1.4136 | 1.4136 | 0.0 | 86.11 Neigh | 0.048097 | 0.048097 | 0.048097 | 0.0 | 2.93 Comm | 0.039077 | 0.039077 | 0.039077 | 0.0 | 2.38 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.09 Other | | 0.139 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 74 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139156 -395.22788 -395.22788 -248.12744 -212.46798 -275.6245 -256.28983 -395.22788 0 1139200 -395.22895 -395.22895 -14.329341 -24.672376 -0.032127918 -18.28352 -395.22895 0 1139300 -395.22904 -395.22904 -0.76498628 -0.091165311 -5.279839 3.0760455 -395.22904 0 1139400 -395.22904 -395.22904 -0.21150254 -0.06823245 -0.43957711 -0.12669806 -395.22904 0 1139500 -395.22904 -395.22904 0.048231612 -0.06768631 0.08972416 0.12265699 -395.22904 0 1139600 -395.22904 -395.22904 0.012600976 0.0090620975 0.008694289 0.020046542 -395.22904 0 1139682 -395.22904 -395.22904 0.012198769 0.0092487068 0.014789596 0.012558006 -395.22904 0 Loop time of 0.649883 on 1 procs for 526 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.227884379 -395.229040607 -395.229040607 Force two-norm initial, final = 0.527049 3.17618e-05 Force max component initial, final = 0.330769 1.77447e-05 Final line search alpha, max atom move = 1 1.77447e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50883 | 0.50883 | 0.50883 | 0.0 | 78.30 Neigh | 0.073287 | 0.073287 | 0.073287 | 0.0 | 11.28 Comm | 0.014323 | 0.014323 | 0.014323 | 0.0 | 2.20 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.02 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.08 Other | | 0.05284 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1139682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139682 -395.25727 -395.25727 -166.60836 -122.9967 -223.00695 -153.82144 -395.25727 0 1139700 -395.25761 -395.25761 1.1041044 5.6420481 5.5635382 -7.8932731 -395.25761 0 1139800 -395.25766 -395.25766 1.2593141 -0.94199987 2.3477202 2.3722221 -395.25766 0 1139900 -395.25766 -395.25766 0.47141167 0.20825324 0.61101561 0.59496617 -395.25766 0 1140000 -395.25766 -395.25766 0.02594222 0.14622351 -0.093950749 0.025553897 -395.25766 0 1140100 -395.25766 -395.25766 0.081598647 0.04669337 0.094091686 0.10401088 -395.25766 0 1140200 -395.25766 -395.25766 0.0051130529 0.01578985 -0.018866463 0.018415772 -395.25766 0 1140300 -395.25766 -395.25766 0.0033166914 0.0060780486 0.013222752 -0.0093507269 -395.25766 0 1140400 -395.25766 -395.25766 0.0013648356 0.0013137557 0.00073808346 0.0020426678 -395.25766 0 1140500 -395.25766 -395.25766 -0.00012984728 -0.00093174356 -0.0010561714 0.0015983732 -395.25766 0 1140600 -395.25766 -395.25766 -5.8712834e-05 -7.2803551e-05 -7.3762143e-05 -2.9572808e-05 -395.25766 0 1140700 -395.25766 -395.25766 -0.00017763981 -0.0001940407 -0.00016358849 -0.00017529024 -395.25766 0 1140800 -395.25766 -395.25766 4.1702573e-07 4.1794305e-07 4.0563882e-07 4.2749534e-07 -395.25766 0 1140900 -395.25766 -395.25766 -9.4831277e-11 -4.8097994e-10 1.8607056e-10 1.0415545e-11 -395.25766 0 1140926 -395.25766 -395.25766 1.8934397e-10 6.327123e-10 -1.8055334e-10 1.1587294e-10 -395.25766 0 Loop time of 1.30633 on 1 procs for 1244 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257273636 -395.25766216 -395.25766216 Force two-norm initial, final = 0.360843 1.0745e-12 Force max component initial, final = 0.267528 7.58851e-13 Final line search alpha, max atom move = 1 7.58851e-13 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1337 | 1.1337 | 1.1337 | 0.0 | 86.78 Neigh | 0.017259 | 0.017259 | 0.017259 | 0.0 | 1.32 Comm | 0.046028 | 0.046028 | 0.046028 | 0.0 | 3.52 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.09 Other | | 0.1079 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1140926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140926 -395.27292 -395.27292 -100.15998 -46.133506 -161.57177 -92.774672 -395.27292 0 1141000 -395.27307 -395.27307 -4.1080544 -4.2036122 -1.0308901 -7.0896611 -395.27307 0 1141100 -395.27307 -395.27307 0.12617295 0.12617337 0.087166928 0.16517856 -395.27307 0 1141200 -395.27307 -395.27307 0.036417079 0.01683085 0.074317254 0.018103133 -395.27307 0 1141218 -395.27307 -395.27307 0.012429952 0.0029013801 0.010131297 0.024257177 -395.27307 0 Loop time of 0.269367 on 1 procs for 292 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 = -395.272923026 -395.273071439 -395.273071439 Force two-norm initial, final = 0.232306 4.92914e-05 Force max component initial, final = 0.193782 2.90899e-05 Final line search alpha, max atom move = 1 2.90899e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23229 | 0.23229 | 0.23229 | 0.0 | 86.24 Neigh | 0.0080647 | 0.0080647 | 0.0080647 | 0.0 | 2.99 Comm | 0.0073164 | 0.0073164 | 0.0073164 | 0.0 | 2.72 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.02 Modify | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.09 Other | | 0.02138 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1141218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141218 -395.27459 -395.27459 -10.929723 77.736372 -100.20919 -10.316353 -395.27459 0 1141300 -395.27463 -395.27463 -0.10710702 0.1509117 -0.72079142 0.24855866 -395.27463 0 1141400 -395.27463 -395.27463 0.50821537 1.0631379 0.62012345 -0.15861525 -395.27463 0 1141500 -395.27463 -395.27463 0.02575358 0.011600198 -0.09285838 0.15851892 -395.27463 0 1141600 -395.27463 -395.27463 -0.31764958 -0.36294125 -0.28630999 -0.30369751 -395.27463 0 1141700 -395.27463 -395.27463 -0.020503563 -0.042217817 -0.04685967 0.027566799 -395.27463 0 1141800 -395.27463 -395.27463 0.00014649811 0.00035465978 -0.00026810815 0.00035294269 -395.27463 0 1141900 -395.27463 -395.27463 1.1146529e-05 8.084314e-06 1.344617e-05 1.1909103e-05 -395.27463 0 1142000 -395.27463 -395.27463 -1.0107138e-08 3.9851928e-09 -2.8021976e-08 -6.2846311e-09 -395.27463 0 1142100 -395.27463 -395.27463 1.8173623e-09 6.3034558e-09 -4.2847438e-09 3.4333748e-09 -395.27463 0 1142147 -395.27463 -395.27463 -5.0160017e-09 -2.8743833e-09 -6.7254581e-09 -5.4481637e-09 -395.27463 0 Loop time of 0.87179 on 1 procs for 929 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 = -395.274594978 -395.274629163 -395.274629163 Force two-norm initial, final = 0.152981 1.20118e-11 Force max component initial, final = 0.120168 8.0661e-12 Final line search alpha, max atom move = 1 8.0661e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7789 | 0.7789 | 0.7789 | 0.0 | 89.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022172 | 0.022172 | 0.022172 | 0.0 | 2.54 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.06965 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142147 -395.26098 -395.26098 110.69775 244.90381 -41.541159 128.7306 -395.26098 0 1142200 -395.26128 -395.26128 -17.103107 -18.199427 -33.869831 0.75993646 -395.26128 0 1142300 -395.2613 -395.2613 -0.89371217 0.31178488 -1.2646969 -1.7282245 -395.2613 0 1142400 -395.2613 -395.2613 0.95283304 0.74833645 1.0114715 1.0986912 -395.2613 0 1142500 -395.2613 -395.2613 0.13141621 -0.057214426 0.20964412 0.24181895 -395.2613 0 1142600 -395.2613 -395.2613 0.12596085 0.016761353 0.21558532 0.14553587 -395.2613 0 1142700 -395.2613 -395.2613 0.01884742 0.012681985 0.024931706 0.018928568 -395.2613 0 1142800 -395.2613 -395.2613 0.023264418 0.010175049 0.02443973 0.035178475 -395.2613 0 1142900 -395.2613 -395.2613 0.014601274 0.0010645305 0.010353896 0.032385394 -395.2613 0 1143000 -395.2613 -395.2613 -3.1767663e-05 2.4564953e-05 -0.00013005857 1.0190626e-05 -395.2613 0 1143100 -395.2613 -395.2613 -5.5413958e-07 -8.829922e-07 1.1273545e-05 -1.2052971e-05 -395.2613 0 1143200 -395.2613 -395.2613 -3.387103e-08 -4.3700454e-08 -3.8996488e-08 -1.8916148e-08 -395.2613 0 1143300 -395.2613 -395.2613 6.1115032e-10 1.489553e-09 7.2148361e-10 -3.7758564e-10 -395.2613 0 1143400 -395.2613 -395.2613 8.7529737e-10 -1.389177e-09 7.9180283e-10 3.2232663e-09 -395.2613 0 1143422 -395.2613 -395.2613 1.0889194e-09 1.6945688e-09 2.227021e-09 -6.548318e-10 -395.2613 0 Loop time of 2.61148 on 1 procs for 1275 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.260983342 -395.261297763 -395.261297763 Force two-norm initial, final = 0.338677 4.14891e-12 Force max component initial, final = 0.293677 2.67147e-12 Final line search alpha, max atom move = 1 2.67147e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3173 | 2.3173 | 2.3173 | 0.0 | 88.73 Neigh | 0.027124 | 0.027124 | 0.027124 | 0.0 | 1.04 Comm | 0.087489 | 0.087489 | 0.087489 | 0.0 | 3.35 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.05 Other | | 0.1779 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1143422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143422 -395.22935 -395.22935 243.55747 421.43635 9.8040887 299.43197 -395.22935 0 1143500 -395.23066 -395.23066 2.8320017 2.7383375 2.9611981 2.7964695 -395.23066 0 1143600 -395.23069 -395.23069 -0.27586947 -0.12190895 -0.66477046 -0.040929015 -395.23069 0 1143700 -395.23069 -395.23069 -0.42083022 -0.10854213 -0.089590119 -1.0643584 -395.23069 0 1143800 -395.23069 -395.23069 -0.0097211495 -0.0111696 -0.020395838 0.0024019898 -395.23069 0 1143900 -395.23069 -395.23069 -0.024232048 -0.029152215 -0.01484548 -0.028698448 -395.23069 0 1144000 -395.23069 -395.23069 -0.038003298 -0.036505474 -0.023008548 -0.05449587 -395.23069 0 1144100 -395.23069 -395.23069 -0.016215424 -0.020556573 -0.030636483 0.0025467854 -395.23069 0 1144200 -395.23069 -395.23069 0.0032202621 0.0097974702 0.0025983349 -0.0027350187 -395.23069 0 1144300 -395.23069 -395.23069 0.0029300405 0.003795712 0.0012072987 0.0037871109 -395.23069 0 1144400 -395.23069 -395.23069 0.0029896484 0.0090613965 -0.0028111229 0.0027186716 -395.23069 0 1144500 -395.23069 -395.23069 0.0019901571 0.0041579324 0.0040025147 -0.0021899759 -395.23069 0 1144600 -395.23069 -395.23069 -1.6427097e-05 -1.0403361e-05 -2.123878e-05 -1.7639151e-05 -395.23069 0 1144700 -395.23069 -395.23069 -4.2974506e-08 9.5517938e-07 -7.8419508e-07 -2.9990782e-07 -395.23069 0 1144800 -395.23069 -395.23069 -5.5908331e-09 -2.3473363e-08 -2.8367322e-08 3.5068185e-08 -395.23069 0 1144878 -395.23069 -395.23069 -7.2507473e-10 -1.3707069e-09 -8.1641966e-10 1.1902381e-11 -395.23069 0 Loop time of 1.90716 on 1 procs for 1456 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.229351226 -395.230691962 -395.230691962 Force two-norm initial, final = 0.628957 3.5205e-12 Force max component initial, final = 0.505448 1.64385e-12 Final line search alpha, max atom move = 1 1.64385e-12 Iterations, force evaluations = 1456 2912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.677 | 1.677 | 1.677 | 0.0 | 87.93 Neigh | 0.023431 | 0.023431 | 0.023431 | 0.0 | 1.23 Comm | 0.042509 | 0.042509 | 0.042509 | 0.0 | 2.23 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.02 Modify | 0.0016742 | 0.0016742 | 0.0016742 | 0.0 | 0.09 Other | | 0.1622 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 45 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 : 1144878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144878 -395.1785 -395.1785 324.3197 500.02012 45.038947 427.90003 -395.1785 0 1144900 -395.18079 -395.18079 8.3845012 41.274931 -26.389955 10.268527 -395.18079 0 1145000 -395.18108 -395.18108 -1.7496144 -3.5883382 -5.3463373 3.6858322 -395.18108 0 1145100 -395.18108 -395.18108 -0.37007799 0.97877901 -0.23512189 -1.8538911 -395.18108 0 1145200 -395.18108 -395.18108 0.064439651 0.31356045 0.0044457105 -0.12468721 -395.18108 0 1145300 -395.18108 -395.18108 0.095849813 0.059378991 0.17494386 0.053226592 -395.18108 0 1145400 -395.18108 -395.18108 0.029089002 0.021592325 0.057747937 0.0079267448 -395.18108 0 1145500 -395.18108 -395.18108 0.028145456 0.031525643 0.015690282 0.037220444 -395.18108 0 1145600 -395.18108 -395.18108 0.027636833 0.031029366 0.028724374 0.023156759 -395.18108 0 1145700 -395.18108 -395.18108 0.00012095708 0.00093170449 9.5681821e-05 -0.00066451507 -395.18108 0 1145800 -395.18108 -395.18108 -3.0656341e-06 -1.7264309e-06 -2.4219995e-06 -5.048472e-06 -395.18108 0 1145900 -395.18108 -395.18108 -1.2761107e-06 -1.1803369e-06 -1.4119583e-06 -1.236037e-06 -395.18108 0 1146000 -395.18108 -395.18108 2.7243013e-09 -3.3893778e-08 -1.1622863e-08 5.3689544e-08 -395.18108 0 1146095 -395.18108 -395.18108 -4.4822031e-09 -3.4001587e-09 -6.2115466e-09 -3.8349041e-09 -395.18108 0 Loop time of 2.15689 on 1 procs for 1217 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.178497244 -395.181082183 -395.181082183 Force two-norm initial, final = 0.805837 9.69548e-12 Force max component initial, final = 0.599892 7.45731e-12 Final line search alpha, max atom move = 1 7.45731e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8629 | 1.8629 | 1.8629 | 0.0 | 86.37 Neigh | 0.073728 | 0.073728 | 0.073728 | 0.0 | 3.42 Comm | 0.067128 | 0.067128 | 0.067128 | 0.0 | 3.11 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.01 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.06 Other | | 0.1515 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1146095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146095 -395.11239 -395.11239 315.18449 387.03977 68.614028 489.89968 -395.11239 0 1146100 -395.11454 -395.11454 249.56878 405.43777 -313.44872 656.71729 -395.11454 0 1146200 -395.11607 -395.11607 5.2958864 5.0625259 1.8060148 9.0191184 -395.11607 0 1146300 -395.1161 -395.1161 -0.64358201 0.12635625 -1.2691056 -0.78799674 -395.1161 0 1146400 -395.1161 -395.1161 0.044405833 -0.11332764 -0.058079835 0.30462497 -395.1161 0 1146500 -395.1161 -395.1161 0.033674519 0.34967835 0.21700805 -0.46566284 -395.1161 0 1146600 -395.1161 -395.1161 0.38694231 0.41437051 0.14668071 0.59977571 -395.1161 0 1146700 -395.1161 -395.1161 -0.0040362638 -0.057443115 0.045666348 -0.00033202387 -395.1161 0 1146800 -395.1161 -395.1161 -0.036953627 -0.02476904 -0.048490144 -0.037601698 -395.1161 0 1146900 -395.1161 -395.1161 -0.0013258348 0.0018080673 -0.0038190972 -0.0019664745 -395.1161 0 1147000 -395.1161 -395.1161 -0.0062824945 -0.020769556 0.00016131767 0.001760755 -395.1161 0 1147044 -395.1161 -395.1161 -0.004120558 -0.0065937574 -0.0033330688 -0.0024348479 -395.1161 0 Loop time of 1.51514 on 1 procs for 949 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112389474 -395.116099837 -395.116099837 Force two-norm initial, final = 0.774925 1.15621e-05 Force max component initial, final = 0.588013 7.916e-06 Final line search alpha, max atom move = 1 7.916e-06 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 84.46 Neigh | 0.056462 | 0.056462 | 0.056462 | 0.0 | 3.73 Comm | 0.026688 | 0.026688 | 0.026688 | 0.0 | 1.76 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.017386 | 0.017386 | 0.017386 | 0.0 | 1.15 Other | | 0.1347 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1147044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147044 -395.04032 -395.04032 290.30928 196.52359 112.24063 562.16362 -395.04032 0 1147100 -395.04635 -395.04635 -49.51624 -27.392198 -61.226303 -59.93022 -395.04635 0 1147200 -395.04654 -395.04654 1.3305022 1.2178872 1.3910187 1.3826007 -395.04654 0 1147300 -395.04655 -395.04655 0.34513401 -0.14034817 0.55838068 0.6173695 -395.04655 0 1147400 -395.04655 -395.04655 -0.19822142 0.51602841 0.16325279 -1.2739455 -395.04655 0 1147500 -395.04655 -395.04655 0.072783616 -0.28505088 -0.10783461 0.61123634 -395.04655 0 1147600 -395.04655 -395.04655 -0.058883311 -0.053782676 -0.070441199 -0.052426058 -395.04655 0 1147700 -395.04655 -395.04655 -0.023870556 -0.056720174 -0.019107464 0.0042159711 -395.04655 0 1147800 -395.04655 -395.04655 -2.5850018e-05 -0.00054599759 0.000349355 0.00011909254 -395.04655 0 1147900 -395.04655 -395.04655 1.5466805e-07 -2.9787721e-07 1.0127085e-07 6.6061052e-07 -395.04655 0 1148000 -395.04655 -395.04655 -1.6954671e-07 -2.0900057e-07 -2.501903e-07 -4.9449257e-08 -395.04655 0 1148100 -395.04655 -395.04655 -4.0691292e-09 5.6863516e-09 -5.1845453e-09 -1.2709194e-08 -395.04655 0 1148120 -395.04655 -395.04655 -2.2685327e-09 -1.8882451e-09 -1.785613e-09 -3.1317401e-09 -395.04655 0 Loop time of 1.21095 on 1 procs for 1076 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.040324794 -395.046554364 -395.046554364 Force two-norm initial, final = 0.757983 5.11535e-12 Force max component initial, final = 0.675065 3.76054e-12 Final line search alpha, max atom move = 1 3.76054e-12 Iterations, force evaluations = 1076 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99851 | 0.99851 | 0.99851 | 0.0 | 82.46 Neigh | 0.078565 | 0.078565 | 0.078565 | 0.0 | 6.49 Comm | 0.030633 | 0.030633 | 0.030633 | 0.0 | 2.53 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.09 Other | | 0.1019 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1148120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148120 -394.97635 -394.97635 208.62467 -31.856041 138.61547 519.1146 -394.97635 0 1148200 -394.98218 -394.98218 23.283465 21.151611 39.531672 9.1671104 -394.98218 0 1148300 -394.98232 -394.98232 -2.6784816 3.3054581 -6.315722 -5.025181 -394.98232 0 1148400 -394.98233 -394.98233 -0.62332499 -2.3421997 2.6534082 -2.1811835 -394.98233 0 1148500 -394.98233 -394.98233 0.14443416 0.12811172 0.13192686 0.1732639 -394.98233 0 1148600 -394.98233 -394.98233 -0.019682776 -0.0091241394 0.003268525 -0.053192715 -394.98233 0 1148700 -394.98233 -394.98233 -0.011781703 -0.0028198106 -0.019119852 -0.013405447 -394.98233 0 1148800 -394.98233 -394.98233 -0.001432766 -0.00024072608 -0.0017804765 -0.0022770955 -394.98233 0 1148900 -394.98233 -394.98233 0.00010297268 9.6913907e-05 0.00014257997 6.9424179e-05 -394.98233 0 1149000 -394.98233 -394.98233 -4.1348725e-07 -1.9187327e-06 -3.2250343e-06 3.9033053e-06 -394.98233 0 1149100 -394.98233 -394.98233 -4.0765374e-07 6.520133e-07 -4.555293e-07 -1.4194452e-06 -394.98233 0 1149128 -394.98233 -394.98233 2.9743461e-08 3.0661105e-08 3.3890515e-08 2.4678764e-08 -394.98233 0 Loop time of 1.37735 on 1 procs for 1008 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.976354028 -394.982331935 -394.982331935 Force two-norm initial, final = 0.679465 7.26893e-11 Force max component initial, final = 0.623736 4.07333e-11 Final line search alpha, max atom move = 1 4.07333e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1811 | 1.1811 | 1.1811 | 0.0 | 85.75 Neigh | 0.046429 | 0.046429 | 0.046429 | 0.0 | 3.37 Comm | 0.064055 | 0.064055 | 0.064055 | 0.0 | 4.65 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010478 | 0.0010478 | 0.0010478 | 0.0 | 0.08 Other | | 0.0845 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 98 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 : 1149128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149128 -394.91667 -394.91667 64.646718 -238.63553 109.21162 323.36407 -394.91667 0 1149200 -394.91949 -394.91949 2.9534044 4.4161714 3.0317584 1.4122833 -394.91949 0 1149300 -394.91954 -394.91954 -0.73056889 -0.82565646 -0.76622399 -0.59982621 -394.91954 0 1149400 -394.91954 -394.91954 0.19584115 0.41180879 -0.15263448 0.32834915 -394.91954 0 1149500 -394.91954 -394.91954 0.0065186987 0.0012674461 0.016214643 0.0020740072 -394.91954 0 1149600 -394.91954 -394.91954 0.0032696215 -0.0039231278 0.0009722238 0.012759768 -394.91954 0 1149700 -394.91954 -394.91954 -0.0012586761 -0.007421285 0.0040028799 -0.00035762334 -394.91954 0 1149800 -394.91954 -394.91954 -0.0025628945 0.00072687558 -0.0050102849 -0.0034052742 -394.91954 0 1149860 -394.91954 -394.91954 -0.00026086855 -0.00023723308 0.00036382504 -0.00090919763 -394.91954 0 Loop time of 1.47902 on 1 procs for 732 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.916673792 -394.919539641 -394.919539641 Force two-norm initial, final = 0.523423 1.26872e-06 Force max component initial, final = 0.388715 1.09267e-06 Final line search alpha, max atom move = 1 1.09267e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2103 | 1.2103 | 1.2103 | 0.0 | 81.83 Neigh | 0.043114 | 0.043114 | 0.043114 | 0.0 | 2.92 Comm | 0.046959 | 0.046959 | 0.046959 | 0.0 | 3.18 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.05 Other | | 0.1777 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1149860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149860 -394.85538 -394.85538 59.399463 -208.7159 93.747023 293.16726 -394.85538 0 1149900 -394.85783 -394.85783 10.960329 15.200355 8.9871051 8.6935278 -394.85783 0 1150000 -394.85795 -394.85795 -0.29408312 -0.32145581 -0.4109054 -0.14988813 -394.85795 0 1150100 -394.85795 -394.85795 0.24889937 0.064966855 0.35240269 0.32932857 -394.85795 0 1150200 -394.85795 -394.85795 0.15395422 0.056303622 0.26713028 0.13842875 -394.85795 0 1150300 -394.85795 -394.85795 0.0014687697 0.022468818 0.0096237841 -0.027686293 -394.85795 0 1150400 -394.85795 -394.85795 0.0033753618 0.0045541942 0.00082200138 0.0047498897 -394.85795 0 1150500 -394.85795 -394.85795 0.0017220496 0.0062142755 0.00055950812 -0.0016076347 -394.85795 0 1150600 -394.85795 -394.85795 1.2306739e-07 -1.2685781e-06 6.7942265e-06 -5.1564462e-06 -394.85795 0 1150638 -394.85795 -394.85795 7.7057775e-09 -1.8525789e-07 -5.3521095e-08 2.6189632e-07 -394.85795 0 Loop time of 1.45652 on 1 procs for 778 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.855377349 -394.857950232 -394.857950232 Force two-norm initial, final = 0.470927 2.21144e-09 Force max component initial, final = 0.352482 5.8195e-10 Final line search alpha, max atom move = 1 5.8195e-10 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 84.52 Neigh | 0.08699 | 0.08699 | 0.08699 | 0.0 | 5.97 Comm | 0.037117 | 0.037117 | 0.037117 | 0.0 | 2.55 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.05 Other | | 0.1004 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150638 -394.85796 -394.85796 -0.030123755 -0.036288476 0.10746657 -0.16154936 -394.85796 0 1150700 -394.85796 -394.85796 -8.8181706e-05 0.0009711111 -0.001526381 0.00029072475 -394.85796 0 1150800 -394.85796 -394.85796 7.674207e-05 -0.00045201409 0.00060621967 7.6020637e-05 -394.85796 0 1150900 -394.85796 -394.85796 9.58246e-08 3.4294701e-06 -7.305001e-06 4.1630047e-06 -394.85796 0 1151000 -394.85796 -394.85796 -1.8643396e-08 5.7381214e-08 -5.3415613e-08 -5.9895789e-08 -394.85796 0 1151100 -394.85796 -394.85796 5.5055533e-09 8.1215642e-09 3.5255434e-09 4.8695523e-09 -394.85796 0 1151151 -394.85796 -394.85796 -5.630277e-09 -9.0001041e-09 1.5261899e-09 -9.416917e-09 -394.85796 0 Loop time of 0.708622 on 1 procs for 513 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.857962051 -394.857962051 -394.857962051 Force two-norm initial, final = 0.00024033 1.59239e-11 Force max component initial, final = 0.000194273 1.13244e-11 Final line search alpha, max atom move = 1 1.13244e-11 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62923 | 0.62923 | 0.62923 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012303 | 0.012303 | 0.012303 | 0.0 | 1.74 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.07 Other | | 0.06647 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151151 -394.79965 -394.79965 104.2453 -100.7144 86.04025 327.41004 -394.79965 0 1151200 -394.8025 -394.8025 -2.6327905 -2.6388949 2.3832807 -7.6427572 -394.8025 0 1151300 -394.80259 -394.80259 11.775214 9.2558402 16.292207 9.7775935 -394.80259 0 1151400 -394.8026 -394.8026 0.23854405 0.22524086 0.24689962 0.24349167 -394.8026 0 1151500 -394.8026 -394.8026 -0.13726779 -0.094145689 -0.057486501 -0.26017118 -394.8026 0 1151600 -394.8026 -394.8026 -0.013181786 -0.010844813 -0.0013182973 -0.027382247 -394.8026 0 1151700 -394.8026 -394.8026 -0.00095434706 -0.0013544236 -0.00025432977 -0.0012542878 -394.8026 0 1151800 -394.8026 -394.8026 -0.00036613802 -0.000379035 -0.00093472397 0.0002153449 -394.8026 0 1151900 -394.8026 -394.8026 5.6726531e-06 6.9609608e-06 8.0095495e-06 2.0474491e-06 -394.8026 0 1152000 -394.8026 -394.8026 3.2362977e-08 2.7671483e-08 3.7557018e-08 3.186043e-08 -394.8026 0 1152100 -394.8026 -394.8026 4.7558497e-09 -4.8790554e-10 6.8903788e-09 7.8650758e-09 -394.8026 0 1152154 -394.8026 -394.8026 -1.0576713e-09 -2.5803783e-09 -2.6718859e-09 2.0792503e-09 -394.8026 0 Loop time of 1.85458 on 1 procs for 1003 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.799652015 -394.802597991 -394.802597991 Force two-norm initial, final = 0.452918 6.53886e-12 Force max component initial, final = 0.39373 3.21347e-12 Final line search alpha, max atom move = 1 3.21347e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6222 | 1.6222 | 1.6222 | 0.0 | 87.47 Neigh | 0.04842 | 0.04842 | 0.04842 | 0.0 | 2.61 Comm | 0.029117 | 0.029117 | 0.029117 | 0.0 | 1.57 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010324 | 0.0010324 | 0.0010324 | 0.0 | 0.06 Other | | 0.1536 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 107 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 : 1152154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152154 -394.75372 -394.75372 136.89446 -26.584852 77.408011 359.86022 -394.75372 0 1152200 -394.75674 -394.75674 -16.0441 -13.831726 -22.732694 -11.567882 -394.75674 0 1152300 -394.75685 -394.75685 -0.41421624 -0.19564932 1.2945841 -2.3415835 -394.75685 0 1152400 -394.75685 -394.75685 -0.48536563 -0.67756544 -0.60739074 -0.17114071 -394.75685 0 1152500 -394.75685 -394.75685 -0.2188555 -0.3324526 -0.031329541 -0.29278436 -394.75685 0 1152600 -394.75685 -394.75685 -0.12874088 -0.18799805 -0.13524399 -0.062980597 -394.75685 0 1152700 -394.75685 -394.75685 -0.0061807445 -0.0046118149 -0.0076697065 -0.0062607121 -394.75685 0 1152800 -394.75685 -394.75685 -0.002515153 -0.0015641893 -0.0026940724 -0.0032871972 -394.75685 0 1152900 -394.75685 -394.75685 0.001105947 0.00099909512 0.0014764216 0.00084232434 -394.75685 0 1153000 -394.75685 -394.75685 9.5841558e-07 4.0911629e-06 2.423259e-06 -3.6391752e-06 -394.75685 0 1153100 -394.75685 -394.75685 -3.6248437e-07 -2.3038999e-07 -2.7653465e-07 -5.8052846e-07 -394.75685 0 1153200 -394.75685 -394.75685 -2.117822e-09 -1.1246358e-09 -5.3060506e-09 7.7220518e-11 -394.75685 0 1153280 -394.75685 -394.75685 1.7368461e-10 6.1107606e-10 -9.2235898e-10 8.3233676e-10 -394.75685 0 Loop time of 1.58782 on 1 procs for 1126 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.753718613 -394.756850094 -394.756850094 Force two-norm initial, final = 0.47157 2.46062e-12 Force max component initial, final = 0.432868 1.10972e-12 Final line search alpha, max atom move = 1 1.10972e-12 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 85.93 Neigh | 0.03586 | 0.03586 | 0.03586 | 0.0 | 2.26 Comm | 0.044192 | 0.044192 | 0.044192 | 0.0 | 2.78 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.07 Other | | 0.1421 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 66 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 : 1153280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153280 -394.719 -394.719 154.23109 19.887716 61.817192 380.98836 -394.719 0 1153300 -394.72161 -394.72161 13.729221 13.577663 4.3965051 23.213494 -394.72161 0 1153400 -394.72196 -394.72196 1.0623326 1.0537846 1.0204198 1.1127935 -394.72196 0 1153500 -394.72197 -394.72197 -0.20001388 -0.16502412 -0.12298412 -0.31203339 -394.72197 0 1153600 -394.72197 -394.72197 -0.02691803 -0.055359696 -0.010197345 -0.015197048 -394.72197 0 1153700 -394.72197 -394.72197 -0.037033059 -0.057166879 0.022727377 -0.076659674 -394.72197 0 1153800 -394.72197 -394.72197 0.0037145039 0.014807997 0.012732462 -0.016396947 -394.72197 0 1153900 -394.72197 -394.72197 0.00054085157 0.00062386833 0.00044531976 0.00055336663 -394.72197 0 1153909 -394.72197 -394.72197 -9.5145969e-06 -0.00010871857 -3.5957706e-05 0.00011613249 -394.72197 0 Loop time of 0.906945 on 1 procs for 629 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.719004971 -394.721968365 -394.721968365 Force two-norm initial, final = 0.488769 2.54258e-07 Force max component initial, final = 0.458426 1.39733e-07 Final line search alpha, max atom move = 1 1.39733e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77055 | 0.77055 | 0.77055 | 0.0 | 84.96 Neigh | 0.033172 | 0.033172 | 0.033172 | 0.0 | 3.66 Comm | 0.031851 | 0.031851 | 0.031851 | 0.0 | 3.51 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.08 Other | | 0.07055 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 73 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 : 1153909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153909 -394.6952 -394.6952 155.06033 45.441608 38.444245 381.29513 -394.6952 0 1154000 -394.69761 -394.69761 -0.78831916 -1.3148637 0.023410056 -1.0735038 -394.69761 0 1154100 -394.69764 -394.69764 0.20790448 0.33988347 1.9243718 -1.6405418 -394.69764 0 1154200 -394.69764 -394.69764 -0.18143665 -0.16629801 -0.36561587 -0.012396079 -394.69764 0 1154300 -394.69764 -394.69764 -0.050617568 0.0072581265 -0.06129225 -0.097818581 -394.69764 0 1154400 -394.69764 -394.69764 0.00024622974 0.0084222757 -0.003022682 -0.0046609045 -394.69764 0 1154500 -394.69764 -394.69764 -0.00017036532 0.004036635 -0.0033736191 -0.0011741119 -394.69764 0 1154600 -394.69764 -394.69764 -8.1817457e-05 -7.55648e-05 -0.00018287717 1.2989601e-05 -394.69764 0 1154700 -394.69764 -394.69764 -4.7934774e-09 -4.6673621e-09 -3.6758368e-09 -6.0372333e-09 -394.69764 0 1154800 -394.69764 -394.69764 1.851418e-08 1.2123363e-08 1.840309e-08 2.5016088e-08 -394.69764 0 1154900 -394.69764 -394.69764 3.7815831e-09 1.9138382e-11 2.9107214e-09 8.4148896e-09 -394.69764 0 1154930 -394.69764 -394.69764 -9.0363231e-10 -3.5752305e-10 -1.1172571e-09 -1.2361168e-09 -394.69764 0 Loop time of 1.72575 on 1 procs for 1021 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695200903 -394.697635955 -394.697635955 Force two-norm initial, final = 0.482727 2.24296e-12 Force max component initial, final = 0.458948 1.4878e-12 Final line search alpha, max atom move = 1 1.4878e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4491 | 1.4491 | 1.4491 | 0.0 | 83.97 Neigh | 0.060945 | 0.060945 | 0.060945 | 0.0 | 3.53 Comm | 0.060316 | 0.060316 | 0.060316 | 0.0 | 3.50 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.06 Other | | 0.1541 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 67 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 : 1154930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154930 -394.68069 -394.68069 133.03406 47.084799 9.8236381 342.19374 -394.68069 0 1155000 -394.68226 -394.68226 -1.2713367 -1.1768812 -0.65009057 -1.9870383 -394.68226 0 1155100 -394.68232 -394.68232 1.3440098 1.3138114 2.3431073 0.37511073 -394.68232 0 1155200 -394.68233 -394.68233 0.19540868 0.090166499 0.18547907 0.31058046 -394.68233 0 1155300 -394.68233 -394.68233 -0.11224611 -0.17550249 -0.38337223 0.22213639 -394.68233 0 1155400 -394.68233 -394.68233 0.057348258 0.00019523343 -0.011360004 0.18320955 -394.68233 0 1155483 -394.68233 -394.68233 -0.088656563 -0.11591942 -0.064098314 -0.085951958 -394.68233 0 Loop time of 0.848235 on 1 procs for 553 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.680694002 -394.682325569 -394.682325569 Force two-norm initial, final = 0.428831 0.000226425 Force max component initial, final = 0.412015 0.000139609 Final line search alpha, max atom move = 1 0.000139609 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70241 | 0.70241 | 0.70241 | 0.0 | 82.81 Neigh | 0.028505 | 0.028505 | 0.028505 | 0.0 | 3.36 Comm | 0.032184 | 0.032184 | 0.032184 | 0.0 | 3.79 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.01 Modify | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.07 Other | | 0.08445 | | | 9.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3649 ave 3649 max 3649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 67 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 : 1155483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155483 -394.67286 -394.67286 84.605848 21.305066 -18.994692 251.50717 -394.67286 0 1155500 -394.6735 -394.6735 4.5383896 14.058643 11.30561 -11.749084 -394.6735 0 1155600 -394.67365 -394.67365 -0.57792221 -0.56636428 -0.7004361 -0.46696624 -394.67365 0 1155700 -394.67365 -394.67365 0.17099449 0.4179764 0.23509234 -0.14008526 -394.67365 0 1155800 -394.67365 -394.67365 0.090146792 0.071153612 0.23750547 -0.038218702 -394.67365 0 1155900 -394.67365 -394.67365 0.026382427 0.067423281 -0.012655343 0.024379342 -394.67365 0 1156000 -394.67365 -394.67365 0.010644848 0.024735143 -0.0029359302 0.01013533 -394.67365 0 1156100 -394.67365 -394.67365 0.01632446 0.055370686 0.0055840105 -0.011981317 -394.67365 0 1156200 -394.67365 -394.67365 0.0018852978 0.00089072369 0.0033138293 0.0014513405 -394.67365 0 1156300 -394.67365 -394.67365 0.00054388184 0.0019859352 0.00070348256 -0.0010577722 -394.67365 0 1156400 -394.67365 -394.67365 2.018657e-05 2.5866079e-05 -2.1824623e-05 5.6518253e-05 -394.67365 0 1156500 -394.67365 -394.67365 -6.6436697e-07 -8.950827e-07 -1.3288401e-06 2.3082193e-07 -394.67365 0 1156600 -394.67365 -394.67365 3.2544773e-08 4.0687145e-08 3.1231097e-08 2.5716077e-08 -394.67365 0 1156700 -394.67365 -394.67365 -1.1860499e-08 -1.3349092e-08 -8.5512185e-09 -1.3681186e-08 -394.67365 0 1156721 -394.67365 -394.67365 1.6282308e-08 2.1512675e-08 2.2817717e-08 4.5165325e-09 -394.67365 0 Loop time of 1.93165 on 1 procs for 1238 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672858853 -394.673653426 -394.673653426 Force two-norm initial, final = 0.313027 4.05491e-11 Force max component initial, final = 0.302903 2.74869e-11 Final line search alpha, max atom move = 1 2.74869e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6901 | 1.6901 | 1.6901 | 0.0 | 87.49 Neigh | 0.056871 | 0.056871 | 0.056871 | 0.0 | 2.94 Comm | 0.046512 | 0.046512 | 0.046512 | 0.0 | 2.41 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.02 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.07 Other | | 0.1365 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 Neighbor list builds = 62 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 : 1156721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156721 -394.66917 -394.66917 35.105222 1.0330782 -37.01362 141.29621 -394.66917 0 1156800 -394.66941 -394.66941 1.3314299 1.3817618 1.2931008 1.319427 -394.66941 0 1156900 -394.66941 -394.66941 0.56475987 0.6678837 0.7921715 0.23422441 -394.66941 0 1157000 -394.66941 -394.66941 0.46560552 0.46294228 0.84943446 0.084439834 -394.66941 0 1157100 -394.66941 -394.66941 -0.70929671 -1.5927188 -0.37830746 -0.1568639 -394.66941 0 1157200 -394.66941 -394.66941 -0.23366462 -0.30141714 -0.12505499 -0.27452174 -394.66941 0 1157300 -394.66941 -394.66941 -0.14321813 -0.13256075 -0.079417804 -0.21767583 -394.66941 0 1157400 -394.66941 -394.66941 -0.12740095 -0.075938522 -0.14522138 -0.16104296 -394.66941 0 1157500 -394.66941 -394.66941 0.00353391 0.0006500168 0.0098188177 0.0001328956 -394.66941 0 1157600 -394.66941 -394.66941 0.0057194144 0.016293903 0.0017872083 -0.00092286841 -394.66941 0 1157700 -394.66941 -394.66941 0.0067540614 0.010426266 0.002854081 0.0069818369 -394.66941 0 1157800 -394.66941 -394.66941 0.0014991352 0.0017212794 0.0022312857 0.00054484043 -394.66941 0 1157900 -394.66941 -394.66941 2.073363e-05 4.633896e-05 -5.1981517e-08 1.591391e-05 -394.66941 0 1158000 -394.66941 -394.66941 6.9900474e-09 4.928495e-08 -2.6093357e-08 -2.2214504e-09 -394.66941 0 1158006 -394.66941 -394.66941 1.9463796e-08 2.865959e-08 2.1147432e-08 8.5843666e-09 -394.66941 0 Loop time of 1.48859 on 1 procs for 1285 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669169915 -394.669414452 -394.669414452 Force two-norm initial, final = 0.180229 1.78882e-10 Force max component initial, final = 0.170198 3.68041e-11 Final line search alpha, max atom move = 1 3.68041e-11 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.291 | 1.291 | 1.291 | 0.0 | 86.72 Neigh | 0.019983 | 0.019983 | 0.019983 | 0.0 | 1.34 Comm | 0.035509 | 0.035509 | 0.035509 | 0.0 | 2.39 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.02 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.09 Other | | 0.1405 | | | 9.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1158006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158006 -394.66823 -394.66823 7.9299321 18.860851 -36.914729 41.843675 -394.66823 0 1158100 -394.66826 -394.66826 1.881217 2.3644979 4.0668223 -0.78766909 -394.66826 0 1158200 -394.66826 -394.66826 -0.080114822 -0.12058733 0.06920467 -0.18896181 -394.66826 0 1158300 -394.66826 -394.66826 0.0060312917 -5.0887377e-05 0.013396107 0.0047486549 -394.66826 0 1158333 -394.66826 -394.66826 -0.005461082 -0.0078467293 -0.00081473865 -0.007721778 -394.66826 0 Loop time of 0.335714 on 1 procs for 327 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 = -394.668231244 -394.668262236 -394.668262236 Force two-norm initial, final = 0.0721851 2.32329e-05 Force max component initial, final = 0.0504063 9.4523e-06 Final line search alpha, max atom move = 1 9.4523e-06 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29415 | 0.29415 | 0.29415 | 0.0 | 87.62 Neigh | 0.0044019 | 0.0044019 | 0.0044019 | 0.0 | 1.31 Comm | 0.0088406 | 0.0088406 | 0.0088406 | 0.0 | 2.63 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.02 Modify | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.10 Other | | 0.02794 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1158333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158333 -394.66984 -394.66984 -10.864222 51.11332 -29.125075 -54.58091 -394.66984 0 1158400 -394.66988 -394.66988 3.9587277 6.2272353 1.6088349 4.040113 -394.66988 0 1158500 -394.66989 -394.66989 -0.1072007 -1.0779558 1.3749542 -0.61860045 -394.66989 0 1158600 -394.66989 -394.66989 0.50190675 0.66077469 0.14200833 0.70293722 -394.66989 0 1158700 -394.66989 -394.66989 0.0049015708 0.020710164 -0.011477034 0.0054715832 -394.66989 0 1158800 -394.66989 -394.66989 0.0002288806 0.0012885232 -0.0011710479 0.00056916651 -394.66989 0 1158900 -394.66989 -394.66989 8.3439025e-06 1.9426825e-05 4.1630794e-07 5.1885742e-06 -394.66989 0 1159000 -394.66989 -394.66989 2.558907e-07 -1.2283692e-06 8.090559e-07 1.1869853e-06 -394.66989 0 1159100 -394.66989 -394.66989 2.1632869e-08 3.2289642e-08 -2.8434546e-08 6.1043511e-08 -394.66989 0 1159200 -394.66989 -394.66989 1.2609478e-09 2.6175116e-08 -8.8335228e-09 -1.355875e-08 -394.66989 0 1159268 -394.66989 -394.66989 4.1406755e-09 2.9791278e-09 5.980372e-09 3.4625268e-09 -394.66989 0 Loop time of 1.14687 on 1 procs for 935 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669838452 -394.669885488 -394.669885488 Force two-norm initial, final = 0.0979378 9.76523e-12 Force max component initial, final = 0.0657511 7.20445e-12 Final line search alpha, max atom move = 1 7.20445e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0146 | 1.0146 | 1.0146 | 0.0 | 88.47 Neigh | 0.020734 | 0.020734 | 0.020734 | 0.0 | 1.81 Comm | 0.022959 | 0.022959 | 0.022959 | 0.0 | 2.00 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.08 Other | | 0.08745 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15589 ave 15589 max 15589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15589 Ave neighs/atom = 134.388 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 : 1159268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159268 -394.67486 -394.67486 -41.906481 61.931904 -28.730354 -158.92099 -394.67486 0 1159300 -394.67513 -394.67513 -25.825032 -38.725174 1.769128 -40.519051 -394.67513 0 1159400 -394.67517 -394.67517 -0.48351779 -0.41331121 -0.43988942 -0.59735273 -394.67517 0 1159500 -394.67517 -394.67517 -0.054563814 -0.18523417 -0.14870254 0.17024527 -394.67517 0 1159600 -394.67517 -394.67517 -0.21073078 0.42411833 0.0024889361 -1.0587996 -394.67517 0 1159700 -394.67517 -394.67517 0.038960868 -0.05490953 0.040375989 0.13141615 -394.67517 0 1159800 -394.67517 -394.67517 -0.010651993 0.0089114783 -0.029189122 -0.011678334 -394.67517 0 1159900 -394.67517 -394.67517 -0.00030230951 -0.00011668957 -0.00053285104 -0.00025738793 -394.67517 0 1160000 -394.67517 -394.67517 -2.369607e-07 1.1713085e-06 -8.0386849e-07 -1.0783221e-06 -394.67517 0 1160100 -394.67517 -394.67517 2.4272914e-08 3.2933132e-08 2.1465166e-08 1.8420445e-08 -394.67517 0 1160147 -394.67517 -394.67517 -4.0195851e-11 -2.5963092e-10 -2.2296934e-10 3.6201271e-10 -394.67517 0 Loop time of 1.01103 on 1 procs for 879 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674855532 -394.67516831 -394.67516831 Force two-norm initial, final = 0.212375 1.23003e-12 Force max component initial, final = 0.19144 4.36128e-13 Final line search alpha, max atom move = 1 4.36128e-13 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90207 | 0.90207 | 0.90207 | 0.0 | 89.22 Neigh | 0.018621 | 0.018621 | 0.018621 | 0.0 | 1.84 Comm | 0.02202 | 0.02202 | 0.02202 | 0.0 | 2.18 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00081158 | 0.00081158 | 0.00081158 | 0.0 | 0.08 Other | | 0.06733 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1160147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160147 -394.6851 -394.6851 -97.677904 30.695008 -45.103473 -278.62525 -394.6851 0 1160200 -394.68603 -394.68603 -22.933392 -42.17384 -20.400661 -6.2256746 -394.68603 0 1160300 -394.68608 -394.68608 1.7427685 3.212413 2.1896686 -0.17377616 -394.68608 0 1160400 -394.68608 -394.68608 0.81970054 0.26299482 0.37281003 1.8232968 -394.68608 0 1160500 -394.68608 -394.68608 0.10133576 0.03301819 0.50831277 -0.23732369 -394.68608 0 1160600 -394.68608 -394.68608 -0.012392375 -0.019034986 0.021651611 -0.039793749 -394.68608 0 1160700 -394.68608 -394.68608 0.0078452142 0.0087755934 0.0077193073 0.007040742 -394.68608 0 1160800 -394.68608 -394.68608 7.6046897e-05 7.1206105e-05 8.6148671e-05 7.0785915e-05 -394.68608 0 1160900 -394.68608 -394.68608 1.2088103e-06 1.7824004e-06 1.6332715e-06 2.1075889e-07 -394.68608 0 1161000 -394.68608 -394.68608 4.7442461e-08 5.2861427e-08 4.0795503e-08 4.8670454e-08 -394.68608 0 1161048 -394.68608 -394.68608 -6.3484598e-09 -9.7094926e-09 -8.0715296e-09 -1.2643572e-09 -394.68608 0 Loop time of 0.883503 on 1 procs for 901 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 = -394.68510478 -394.686080719 -394.686080719 Force two-norm initial, final = 0.349387 2.00812e-11 Force max component initial, final = 0.335609 1.16918e-11 Final line search alpha, max atom move = 1 1.16918e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76625 | 0.76625 | 0.76625 | 0.0 | 86.73 Neigh | 0.024575 | 0.024575 | 0.024575 | 0.0 | 2.78 Comm | 0.023043 | 0.023043 | 0.023043 | 0.0 | 2.61 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.09 Other | | 0.06861 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 61 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 : 1161048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161048 -394.70374 -394.70374 -162.42823 -14.17374 -70.638695 -402.47225 -394.70374 0 1161100 -394.70573 -394.70573 31.134362 32.507077 44.42394 16.472068 -394.70573 0 1161200 -394.70585 -394.70585 -0.49261712 -0.096480572 -0.9699183 -0.4114525 -394.70585 0 1161300 -394.70586 -394.70586 -0.35482476 -0.8201727 -1.7464509 1.5021493 -394.70586 0 1161400 -394.70586 -394.70586 -0.0069331565 -0.039324166 -0.027403075 0.045927772 -394.70586 0 1161500 -394.70586 -394.70586 -0.002493096 -0.0018718391 -0.0068235624 0.0012161134 -394.70586 0 1161600 -394.70586 -394.70586 0.00069884582 0.00053908974 0.00057345875 0.00098398897 -394.70586 0 1161700 -394.70586 -394.70586 2.9058587e-05 1.5608887e-05 2.9266643e-05 4.2300231e-05 -394.70586 0 1161800 -394.70586 -394.70586 1.305938e-06 -1.7251812e-06 5.8043241e-06 -1.6132908e-07 -394.70586 0 1161873 -394.70586 -394.70586 -4.35322e-08 -6.1108784e-08 -3.1759108e-08 -3.7728707e-08 -394.70586 0 Loop time of 1.32368 on 1 procs for 825 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.703736125 -394.705857243 -394.705857243 Force two-norm initial, final = 0.503319 9.52806e-11 Force max component initial, final = 0.48469 7.35631e-11 Final line search alpha, max atom move = 1 7.35631e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0939 | 1.0939 | 1.0939 | 0.0 | 82.64 Neigh | 0.047118 | 0.047118 | 0.047118 | 0.0 | 3.56 Comm | 0.022739 | 0.022739 | 0.022739 | 0.0 | 1.72 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00079226 | 0.00079226 | 0.00079226 | 0.0 | 0.06 Other | | 0.159 | | | 12.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161873 -394.73511 -394.73511 -214.30593 -45.355755 -93.793404 -503.76864 -394.73511 0 1161900 -394.7381 -394.7381 -37.351082 1.6742129 -38.71904 -75.00842 -394.7381 0 1162000 -394.73853 -394.73853 19.362972 14.558887 14.218039 29.31199 -394.73853 0 1162100 -394.73856 -394.73856 -1.2894808 0.94655344 -3.4863123 -1.3286835 -394.73856 0 1162200 -394.73856 -394.73856 0.022033707 -0.024361213 0.00418061 0.086281723 -394.73856 0 1162300 -394.73856 -394.73856 0.0098796415 0.015690298 0.0067443139 0.007204313 -394.73856 0 1162400 -394.73856 -394.73856 0.0028857506 0.0071034643 0.00070955769 0.00084422978 -394.73856 0 1162500 -394.73856 -394.73856 0.0019365091 0.0026539419 -0.00016127717 0.0033168625 -394.73856 0 1162600 -394.73856 -394.73856 0.00016860719 0.00016932029 0.00016420735 0.00017229393 -394.73856 0 1162658 -394.73856 -394.73856 -5.4665804e-07 -4.216255e-07 -4.632984e-07 -7.5505022e-07 -394.73856 0 Loop time of 0.804154 on 1 procs for 785 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 = -394.735108516 -394.738560747 -394.738560747 Force two-norm initial, final = 0.633931 1.18623e-09 Force max component initial, final = 0.606481 9.09064e-10 Final line search alpha, max atom move = 1 9.09064e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66469 | 0.66469 | 0.66469 | 0.0 | 82.66 Neigh | 0.056073 | 0.056073 | 0.056073 | 0.0 | 6.97 Comm | 0.021919 | 0.021919 | 0.021919 | 0.0 | 2.73 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.09 Other | | 0.06054 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1162658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162658 -394.78285 -394.78285 -237.85877 -47.73903 -106.48129 -559.35598 -394.78285 0 1162700 -394.78706 -394.78706 -13.19425 -1.8891763 -16.396557 -21.297017 -394.78706 0 1162800 -394.78723 -394.78723 0.547477 0.73221997 0.8600381 0.050172913 -394.78723 0 1162900 -394.78723 -394.78723 0.23459792 -0.081275064 0.34539225 0.43967658 -394.78723 0 1163000 -394.78723 -394.78723 0.33794096 0.1789552 0.14042889 0.69443879 -394.78723 0 1163100 -394.78723 -394.78723 -0.11898995 -0.19283087 -0.18155206 0.017413072 -394.78723 0 1163200 -394.78723 -394.78723 -0.0011365969 0.0025844062 -0.0036697195 -0.0023244773 -394.78723 0 1163300 -394.78723 -394.78723 -0.00019995333 0.00038739912 -0.00083793238 -0.00014932674 -394.78723 0 1163400 -394.78723 -394.78723 -3.2424952e-05 -0.00030024175 -0.0005276664 0.00073063329 -394.78723 0 1163500 -394.78723 -394.78723 3.1075233e-07 3.2427375e-07 3.4016899e-07 2.6781426e-07 -394.78723 0 1163547 -394.78723 -394.78723 1.6250942e-08 1.8753383e-08 9.8707728e-09 2.0128671e-08 -394.78723 0 Loop time of 1.31923 on 1 procs for 889 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.782847185 -394.787232853 -394.787232853 Force two-norm initial, final = 0.705882 4.1103e-11 Force max component initial, final = 0.673114 2.42241e-11 Final line search alpha, max atom move = 1 2.42241e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 82.54 Neigh | 0.051476 | 0.051476 | 0.051476 | 0.0 | 3.90 Comm | 0.053412 | 0.053412 | 0.053412 | 0.0 | 4.05 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.06 Other | | 0.1244 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 128 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163547 -394.84773 -394.84773 -230.83109 -14.559425 -109.15175 -568.78209 -394.84773 0 1163600 -394.85212 -394.85212 8.0454865 43.805951 -5.1436815 -14.52581 -394.85212 0 1163700 -394.85232 -394.85232 0.78997528 -0.22157245 0.68112575 1.9103725 -394.85232 0 1163800 -394.85232 -394.85232 -0.018631822 0.089930014 -0.87670261 0.73087713 -394.85232 0 1163900 -394.85232 -394.85232 0.03312919 -0.070670831 0.05353872 0.11651968 -394.85232 0 1164000 -394.85232 -394.85232 0.077804598 -0.016792359 0.023696668 0.22650948 -394.85232 0 1164100 -394.85232 -394.85232 0.098356173 0.13350127 0.18744766 -0.025880414 -394.85232 0 1164200 -394.85232 -394.85232 -0.021834036 -0.034662291 -0.011615826 -0.019223991 -394.85232 0 1164300 -394.85232 -394.85232 0.0048810006 0.0094659411 -0.001231563 0.0064086237 -394.85232 0 1164400 -394.85232 -394.85232 -0.0056374761 -0.0054996726 -0.0061599102 -0.0052528457 -394.85232 0 1164500 -394.85232 -394.85232 -2.4007612e-05 -0.0002718224 0.00037720334 -0.00017740378 -394.85232 0 1164600 -394.85232 -394.85232 -5.9111518e-05 -3.4746926e-05 -3.0958952e-05 -0.00011162868 -394.85232 0 1164700 -394.85232 -394.85232 4.6804298e-08 5.2365592e-08 4.806917e-08 3.9978131e-08 -394.85232 0 1164800 -394.85232 -394.85232 6.0298205e-09 -8.609775e-09 1.6837839e-08 9.8613978e-09 -394.85232 0 1164824 -394.85232 -394.85232 5.2230071e-09 1.0722573e-08 2.17888e-10 4.7285606e-09 -394.85232 0 Loop time of 1.70919 on 1 procs for 1277 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.847728977 -394.852323837 -394.852323837 Force two-norm initial, final = 0.717899 1.46489e-11 Force max component initial, final = 0.684145 1.28908e-11 Final line search alpha, max atom move = 1 1.28908e-11 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4388 | 1.4388 | 1.4388 | 0.0 | 84.18 Neigh | 0.07011 | 0.07011 | 0.07011 | 0.0 | 4.10 Comm | 0.063668 | 0.063668 | 0.063668 | 0.0 | 3.73 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.02 Modify | 0.0014536 | 0.0014536 | 0.0014536 | 0.0 | 0.09 Other | | 0.1349 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1164824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164824 -394.92701 -394.92701 -195.9821 60.33656 -106.80563 -541.47722 -394.92701 0 1164900 -394.93113 -394.93113 -3.0139224 1.1160448 -7.5815824 -2.5762295 -394.93113 0 1165000 -394.93119 -394.93119 0.067491145 -2.2241475 2.938247 -0.51162603 -394.93119 0 1165100 -394.93119 -394.93119 0.016545523 -0.65490592 0.7811348 -0.076592314 -394.93119 0 1165200 -394.93119 -394.93119 -0.13438882 -0.045465862 -0.21919707 -0.13850352 -394.93119 0 1165300 -394.93119 -394.93119 -0.11503175 0.039812691 -0.0826054 -0.30230254 -394.93119 0 1165400 -394.93119 -394.93119 -0.01770997 -0.037536085 -0.019626651 0.0040328272 -394.93119 0 1165458 -394.93119 -394.93119 -0.028651567 -0.050158953 -0.053128949 0.017333201 -394.93119 0 Loop time of 0.875242 on 1 procs for 634 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.927014337 -394.931192582 -394.931192582 Force two-norm initial, final = 0.689513 9.47186e-05 Force max component initial, final = 0.65103 6.38592e-05 Final line search alpha, max atom move = 1 6.38592e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7675 | 0.7675 | 0.7675 | 0.0 | 87.69 Neigh | 0.027362 | 0.027362 | 0.027362 | 0.0 | 3.13 Comm | 0.019887 | 0.019887 | 0.019887 | 0.0 | 2.27 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00073409 | 0.00073409 | 0.00073409 | 0.0 | 0.08 Other | | 0.05958 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 56 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 : 1165458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165458 -395.01469 -395.01469 -141.41995 178.61179 -107.94106 -494.93059 -395.01469 0 1165500 -395.01804 -395.01804 11.664711 -50.461462 61.634128 23.821465 -395.01804 0 1165600 -395.01824 -395.01824 4.3297022 5.9855627 5.0142648 1.9892792 -395.01824 0 1165700 -395.01825 -395.01825 -1.2999251 -1.6112796 -2.3521847 0.063688927 -395.01825 0 1165800 -395.01825 -395.01825 -0.80247318 -1.0842182 -1.5907877 0.26758634 -395.01825 0 1165900 -395.01825 -395.01825 0.2169119 0.15862016 0.18121063 0.3109049 -395.01825 0 1166000 -395.01825 -395.01825 -0.05156984 -0.030849088 -0.13169398 0.0078335455 -395.01825 0 1166076 -395.01825 -395.01825 -0.014941872 -0.032612459 -0.005788882 -0.0064242747 -395.01825 0 Loop time of 0.836877 on 1 procs for 618 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014686303 -395.018246886 -395.018246886 Force two-norm initial, final = 0.665965 4.37316e-05 Force max component initial, final = 0.594868 3.91735e-05 Final line search alpha, max atom move = 1 3.91735e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65944 | 0.65944 | 0.65944 | 0.0 | 78.80 Neigh | 0.035679 | 0.035679 | 0.035679 | 0.0 | 4.26 Comm | 0.03535 | 0.03535 | 0.03535 | 0.0 | 4.22 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.08 Other | | 0.1056 | | | 12.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1166076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166076 -395.10373 -395.10373 -144.32975 197.37516 -123.67168 -506.69272 -395.10373 0 1166100 -395.10717 -395.10717 -22.182125 53.532948 -2.0522489 -118.02708 -395.10717 0 1166200 -395.10775 -395.10775 -1.243235 0.38234939 -1.782409 -2.3296455 -395.10775 0 1166300 -395.10776 -395.10776 0.40024054 -0.20534624 0.29788177 1.1081861 -395.10776 0 1166400 -395.10776 -395.10776 0.82091473 1.1482169 0.93619153 0.37833576 -395.10776 0 1166500 -395.10776 -395.10776 -0.012248408 0.35875473 0.18416931 -0.57966926 -395.10776 0 1166600 -395.10776 -395.10776 -0.059419377 -0.069990813 -0.12202031 0.01375299 -395.10776 0 1166700 -395.10776 -395.10776 -0.064070349 -0.088963296 -0.061159925 -0.042087825 -395.10776 0 1166800 -395.10776 -395.10776 -0.014569474 -0.012917814 -0.15505311 0.12426251 -395.10776 0 1166900 -395.10776 -395.10776 -0.016889778 -0.033085928 -0.010767128 -0.0068162767 -395.10776 0 1167000 -395.10776 -395.10776 -0.011519785 -0.0034855271 -0.019407575 -0.011666254 -395.10776 0 1167100 -395.10776 -395.10776 -0.0039383116 -0.0039276063 -0.0059097544 -0.0019775741 -395.10776 0 1167200 -395.10776 -395.10776 -0.0036998952 -0.0042239578 -0.0033082707 -0.003567457 -395.10776 0 1167300 -395.10776 -395.10776 -7.6548889e-05 -8.8466711e-05 -6.3726746e-05 -7.7453209e-05 -395.10776 0 1167400 -395.10776 -395.10776 -7.5927942e-06 1.1741464e-05 -2.4636694e-05 -9.883153e-06 -395.10776 0 1167500 -395.10776 -395.10776 -2.1775676e-07 -7.5451099e-07 -1.7783955e-08 1.1902468e-07 -395.10776 0 1167600 -395.10776 -395.10776 1.0899529e-08 1.3898318e-08 4.6246868e-09 1.4175582e-08 -395.10776 0 1167700 -395.10776 -395.10776 -6.8249197e-10 -1.4990492e-09 -2.2059643e-10 -3.278303e-10 -395.10776 0 1167706 -395.10776 -395.10776 -1.0524331e-09 -1.2628316e-09 -8.1829453e-10 -1.0761732e-09 -395.10776 0 Loop time of 2.48827 on 1 procs for 1630 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103732584 -395.10775724 -395.10775724 Force two-norm initial, final = 0.691513 2.45755e-12 Force max component initial, final = 0.608871 1.51646e-12 Final line search alpha, max atom move = 1 1.51646e-12 Iterations, force evaluations = 1630 3260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1617 | 2.1617 | 2.1617 | 0.0 | 86.88 Neigh | 0.036834 | 0.036834 | 0.036834 | 0.0 | 1.48 Comm | 0.074479 | 0.074479 | 0.074479 | 0.0 | 2.99 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.02 Modify | 0.0017469 | 0.0017469 | 0.0017469 | 0.0 | 0.07 Other | | 0.2131 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1167706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167706 -395.19442 -395.19442 -271.16227 -9.7855332 -158.8424 -644.85889 -395.19442 0 1167800 -395.20096 -395.20096 10.891928 38.152778 -1.6525664 -3.8244281 -395.20096 0 1167900 -395.20109 -395.20109 4.4196032 5.2271357 0.60510004 7.4265738 -395.20109 0 1168000 -395.20109 -395.20109 0.82351115 0.42207584 1.8462855 0.20217212 -395.20109 0 1168100 -395.2011 -395.2011 0.29931158 0.24749299 -0.051084393 0.70152613 -395.2011 0 1168200 -395.2011 -395.2011 0.64073303 0.89648144 -0.36079858 1.3865162 -395.2011 0 1168300 -395.2011 -395.2011 -0.19934403 -0.465641 -0.013281196 -0.1191099 -395.2011 0 1168400 -395.2011 -395.2011 -0.031390163 -0.086317633 0.075383583 -0.083236438 -395.2011 0 1168500 -395.2011 -395.2011 0.0092766541 0.014404112 -0.018534757 0.031960607 -395.2011 0 1168600 -395.2011 -395.2011 0.02200099 0.016879849 0.021170974 0.027952147 -395.2011 0 1168700 -395.2011 -395.2011 0.0039839395 -0.0024529166 -0.0031733833 0.017578118 -395.2011 0 1168800 -395.2011 -395.2011 -0.017195372 0.0018755032 -0.056157106 0.0026954881 -395.2011 0 1168900 -395.2011 -395.2011 -0.00041556048 -0.00016369106 -0.00014996056 -0.00093302982 -395.2011 0 1169000 -395.2011 -395.2011 -0.0007186625 -0.0010547098 -0.00016106518 -0.00094021255 -395.2011 0 1169100 -395.2011 -395.2011 -0.00052324501 -0.00086839966 0.00044026103 -0.0011415964 -395.2011 0 1169200 -395.2011 -395.2011 -8.9582958e-07 -6.3918001e-07 8.9788034e-07 -2.9461891e-06 -395.2011 0 1169300 -395.2011 -395.2011 -5.6336291e-10 1.0294945e-09 5.6241794e-09 -8.3437626e-09 -395.2011 0 1169400 -395.2011 -395.2011 -1.9525564e-09 -8.389187e-13 -5.7380914e-09 -1.1873891e-10 -395.2011 0 1169408 -395.2011 -395.2011 -1.414121e-09 -1.6305384e-09 -7.0451891e-10 -1.9073058e-09 -395.2011 0 Loop time of 2.22198 on 1 procs for 1702 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.194420791 -395.201095351 -395.201095351 Force two-norm initial, final = 0.827315 3.32218e-12 Force max component initial, final = 0.774716 2.29191e-12 Final line search alpha, max atom move = 1 2.29191e-12 Iterations, force evaluations = 1702 3404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9356 | 1.9356 | 1.9356 | 0.0 | 87.11 Neigh | 0.068364 | 0.068364 | 0.068364 | 0.0 | 3.08 Comm | 0.048109 | 0.048109 | 0.048109 | 0.0 | 2.17 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.02 Modify | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 0.08 Other | | 0.1677 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1169408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169408 -395.2902 -395.2902 -342.31337 -227.07957 -143.52242 -656.33812 -395.2902 0 1169500 -395.29584 -395.29584 6.1786769 5.6039596 7.619876 5.312195 -395.29584 0 1169600 -395.29591 -395.29591 2.1081803 1.1103193 3.3259573 1.8882642 -395.29591 0 1169700 -395.29591 -395.29591 0.7890173 0.16290457 0.99951121 1.2046361 -395.29591 0 1169800 -395.29591 -395.29591 0.012865671 0.010008131 0.018741498 0.0098473826 -395.29591 0 1169900 -395.29591 -395.29591 0.028658495 -0.0040250478 0.052130659 0.037869875 -395.29591 0 1170000 -395.29591 -395.29591 0.014112464 0.031451753 0.012144909 -0.0012592694 -395.29591 0 1170100 -395.29591 -395.29591 0.022157846 0.032981176 0.013799689 0.019692673 -395.29591 0 1170200 -395.29591 -395.29591 -0.0070040783 -0.00026389818 -0.013877748 -0.0068705883 -395.29591 0 1170300 -395.29591 -395.29591 1.0949581e-05 1.2588127e-05 1.0930096e-05 9.3305189e-06 -395.29591 0 1170400 -395.29591 -395.29591 -2.1577165e-07 1.6644283e-07 -2.8869235e-07 -5.2506543e-07 -395.29591 0 1170467 -395.29591 -395.29591 -2.3129426e-10 -9.0054043e-10 8.9747853e-11 1.1690981e-10 -395.29591 0 Loop time of 1.68556 on 1 procs for 1059 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.290197254 -395.295907 -395.295907 Force two-norm initial, final = 0.879581 1.65007e-12 Force max component initial, final = 0.788183 1.08098e-12 Final line search alpha, max atom move = 1 1.08098e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 88.07 Neigh | 0.043195 | 0.043195 | 0.043195 | 0.0 | 2.56 Comm | 0.032607 | 0.032607 | 0.032607 | 0.0 | 1.93 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0011907 | 0.0011907 | 0.0011907 | 0.0 | 0.07 Other | | 0.1238 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170467 -395.37573 -395.37573 -355.77195 -399.24992 -104.74691 -563.319 -395.37573 0 1170500 -395.3792 -395.3792 -9.3252957 -7.8479503 -30.208734 10.080797 -395.3792 0 1170600 -395.37946 -395.37946 -0.11426218 -0.48974984 -0.32321828 0.47018159 -395.37946 0 1170700 -395.37947 -395.37947 1.6585843 -0.97832151 3.3565377 2.5975366 -395.37947 0 1170800 -395.37947 -395.37947 0.11797869 0.23728451 -0.025184705 0.14183628 -395.37947 0 1170900 -395.37947 -395.37947 0.006328267 -0.063551153 0.021074844 0.06146111 -395.37947 0 1171000 -395.37947 -395.37947 -0.0037206047 -0.0017859185 -0.0047977725 -0.0045781232 -395.37947 0 1171100 -395.37947 -395.37947 -2.9830117e-05 6.7960692e-05 -1.1812652e-06 -0.00015626978 -395.37947 0 1171200 -395.37947 -395.37947 -8.324989e-07 2.0527573e-06 3.4648531e-06 -8.0151071e-06 -395.37947 0 1171300 -395.37947 -395.37947 1.590511e-08 6.3227794e-08 -5.3123919e-08 3.7611454e-08 -395.37947 0 1171400 -395.37947 -395.37947 -5.2782752e-10 8.7946695e-10 3.1835917e-09 -5.6465412e-09 -395.37947 0 1171426 -395.37947 -395.37947 3.5694717e-10 6.6016405e-10 1.2546551e-09 -8.4397761e-10 -395.37947 0 Loop time of 1.62927 on 1 procs for 959 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375731211 -395.379467886 -395.379467886 Force two-norm initial, final = 0.8582 2.57752e-12 Force max component initial, final = 0.676197 1.50514e-12 Final line search alpha, max atom move = 1 1.50514e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4057 | 1.4057 | 1.4057 | 0.0 | 86.28 Neigh | 0.080693 | 0.080693 | 0.080693 | 0.0 | 4.95 Comm | 0.028894 | 0.028894 | 0.028894 | 0.0 | 1.77 Output | 0.00022769 | 0.00022769 | 0.00022769 | 0.0 | 0.01 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.07 Other | | 0.1127 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1171426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171426 -395.43967 -395.43967 -353.66912 -489.46877 -85.384581 -486.154 -395.43967 0 1171500 -395.44244 -395.44244 4.8596398 3.3576649 4.1504429 7.0708116 -395.44244 0 1171600 -395.44248 -395.44248 -0.32053456 -0.50522897 -0.52642696 0.070052247 -395.44248 0 1171700 -395.44248 -395.44248 0.39147662 0.7746189 0.46461646 -0.064805484 -395.44248 0 1171800 -395.44248 -395.44248 -0.33591467 -0.81244702 0.17692076 -0.37221774 -395.44248 0 1171900 -395.44248 -395.44248 0.17284082 -0.00031879224 0.29028408 0.22855716 -395.44248 0 1172000 -395.44248 -395.44248 0.080805988 0.14750475 0.05829786 0.036615356 -395.44248 0 1172100 -395.44248 -395.44248 0.23957774 -0.013128925 0.26405583 0.46780633 -395.44248 0 1172200 -395.44248 -395.44248 -0.0051165848 -0.059575985 -0.066010333 0.11023656 -395.44248 0 1172300 -395.44248 -395.44248 0.006771201 -0.0069470718 0.0037095392 0.023551136 -395.44248 0 1172400 -395.44248 -395.44248 0.0001787215 -0.0026887408 0.0025752077 0.00064969767 -395.44248 0 1172500 -395.44248 -395.44248 0.00029802825 0.00041814002 0.00017639058 0.00029955415 -395.44248 0 1172553 -395.44248 -395.44248 -9.2969511e-06 -9.4517701e-06 -1.0011302e-05 -8.4277809e-06 -395.44248 0 Loop time of 2.25164 on 1 procs for 1127 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.439671647 -395.442484626 -395.442484626 Force two-norm initial, final = 0.848139 1.94126e-08 Force max component initial, final = 0.587312 1.20046e-08 Final line search alpha, max atom move = 1 1.20046e-08 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.982 | 1.982 | 1.982 | 0.0 | 88.03 Neigh | 0.03296 | 0.03296 | 0.03296 | 0.0 | 1.46 Comm | 0.098356 | 0.098356 | 0.098356 | 0.0 | 4.37 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.001286 | 0.001286 | 0.001286 | 0.0 | 0.06 Other | | 0.1368 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 63 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 : 1172553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172553 -395.48004 -395.48004 -270.0807 -399.79995 -52.762975 -357.67917 -395.48004 0 1172600 -395.48152 -395.48152 -35.857265 -47.445647 -25.641543 -34.484604 -395.48152 0 1172700 -395.48161 -395.48161 0.73000619 3.0137197 -2.4762958 1.6525946 -395.48161 0 1172800 -395.48161 -395.48161 -0.45789796 0.55269515 -0.17000666 -1.7563824 -395.48161 0 1172900 -395.48161 -395.48161 -0.15229884 -0.16609739 -0.10906891 -0.18173022 -395.48161 0 1173000 -395.48161 -395.48161 0.0044723968 0.0033616215 0.0059146039 0.0041409649 -395.48161 0 1173100 -395.48161 -395.48161 0.0059290091 -0.011320581 0.013292258 0.01581535 -395.48161 0 1173200 -395.48161 -395.48161 0.00067886843 0.00068327892 0.00067858945 0.00067473694 -395.48161 0 1173300 -395.48161 -395.48161 0.00011321934 -0.00039646826 -0.00011760867 0.00085373495 -395.48161 0 1173400 -395.48161 -395.48161 -1.5274248e-06 -9.7026409e-07 -1.4839877e-06 -2.1280224e-06 -395.48161 0 1173500 -395.48161 -395.48161 -2.422456e-08 -1.3991475e-07 1.559749e-08 5.1643581e-08 -395.48161 0 1173598 -395.48161 -395.48161 -1.0853785e-08 -8.7318722e-10 -1.588881e-08 -1.5799358e-08 -395.48161 0 Loop time of 2.15366 on 1 procs for 1045 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.480041929 -395.481614867 -395.481614867 Force two-norm initial, final = 0.655449 2.85943e-11 Force max component initial, final = 0.479522 1.9046e-11 Final line search alpha, max atom move = 1 1.9046e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7242 | 1.7242 | 1.7242 | 0.0 | 80.06 Neigh | 0.068583 | 0.068583 | 0.068583 | 0.0 | 3.18 Comm | 0.11887 | 0.11887 | 0.11887 | 0.0 | 5.52 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.01 Modify | 0.013854 | 0.013854 | 0.013854 | 0.0 | 0.64 Other | | 0.2279 | | | 10.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1173598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173598 -395.49766 -395.49766 -129.58933 -221.06794 1.8734611 -169.5735 -395.49766 0 1173600 -395.49771 -395.49771 -30.434315 -23.514944 -44.365607 -23.422395 -395.49771 0 1173700 -395.49804 -395.49804 5.9496067 8.3790305 7.2132156 2.2565741 -395.49804 0 1173800 -395.49806 -395.49806 0.38159676 1.1944569 0.10508738 -0.15475396 -395.49806 0 1173900 -395.49806 -395.49806 0.36133761 -0.60034593 1.1210656 0.56329315 -395.49806 0 1174000 -395.49806 -395.49806 -0.39584041 -0.5426175 0.4780973 -1.123001 -395.49806 0 1174100 -395.49806 -395.49806 0.26291858 0.23283977 0.58884153 -0.032925552 -395.49806 0 1174200 -395.49806 -395.49806 0.34193851 0.64577446 0.27418071 0.10586036 -395.49806 0 1174300 -395.49806 -395.49806 0.10166175 0.12897489 0.0606363 0.11537405 -395.49806 0 1174400 -395.49806 -395.49806 -0.0051124151 -0.00035121824 0.0080296738 -0.023015701 -395.49806 0 1174500 -395.49806 -395.49806 -0.0024999418 -0.0027773819 -0.0026376189 -0.0020848245 -395.49806 0 1174600 -395.49806 -395.49806 -0.00365842 -0.0027573643 -0.0048106149 -0.0034072809 -395.49806 0 1174700 -395.49806 -395.49806 9.6081085e-07 -5.6008371e-05 0.00011976851 -6.087771e-05 -395.49806 0 1174800 -395.49806 -395.49806 2.7219567e-09 -1.0742626e-07 -1.7662074e-07 2.9221287e-07 -395.49806 0 1174900 -395.49806 -395.49806 -6.7428302e-09 -5.1297733e-08 3.1273909e-08 -2.0466613e-10 -395.49806 0 1175000 -395.49806 -395.49806 -5.0344097e-09 -7.3860544e-09 1.3883252e-09 -9.1054999e-09 -395.49806 0 1175049 -395.49806 -395.49806 7.4350486e-10 -1.0423477e-10 1.3694216e-09 9.6532777e-10 -395.49806 0 Loop time of 3.18182 on 1 procs for 1451 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.497664143 -395.498060586 -395.498060586 Force two-norm initial, final = 0.337857 2.14921e-12 Force max component initial, final = 0.265059 1.64138e-12 Final line search alpha, max atom move = 1 1.64138e-12 Iterations, force evaluations = 1451 2902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6525 | 2.6525 | 2.6525 | 0.0 | 83.36 Neigh | 0.15785 | 0.15785 | 0.15785 | 0.0 | 4.96 Comm | 0.059588 | 0.059588 | 0.059588 | 0.0 | 1.87 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.05 Other | | 0.3099 | | | 9.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 174 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175049 -395.4933 -395.4933 34.902405 -18.243567 77.601325 45.349455 -395.4933 0 1175100 -395.49337 -395.49337 -3.7683991 -8.4644229 2.6509235 -5.4916979 -395.49337 0 1175200 -395.49338 -395.49338 0.70921463 1.6316005 1.0562216 -0.56017822 -395.49338 0 1175300 -395.49338 -395.49338 0.15076131 0.0075307945 0.32368681 0.12106633 -395.49338 0 1175400 -395.49338 -395.49338 0.046170508 0.0010794989 0.042189075 0.09524295 -395.49338 0 1175500 -395.49338 -395.49338 -0.017294621 -0.057285488 -0.034948658 0.040350283 -395.49338 0 1175567 -395.49338 -395.49338 0.0020955692 0.00033087998 0.0039979813 0.0019578463 -395.49338 0 Loop time of 1.08312 on 1 procs for 518 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.493302595 -395.493378645 -395.493378645 Force two-norm initial, final = 0.111836 8.1025e-06 Force max component initial, final = 0.0930274 4.79251e-06 Final line search alpha, max atom move = 1 4.79251e-06 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97375 | 0.97375 | 0.97375 | 0.0 | 89.90 Neigh | 0.0054736 | 0.0054736 | 0.0054736 | 0.0 | 0.51 Comm | 0.014204 | 0.014204 | 0.014204 | 0.0 | 1.31 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.06 Other | | 0.08895 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15603 ave 15603 max 15603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15603 Ave neighs/atom = 134.509 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 : 1175567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175567 -395.46791 -395.46791 167.2527 129.98273 160.97165 210.80372 -395.46791 0 1175600 -395.46827 -395.46827 -23.299431 -59.467232 12.771555 -23.202617 -395.46827 0 1175700 -395.46831 -395.46831 -0.11483809 0.34531612 -0.057136619 -0.63269377 -395.46831 0 1175800 -395.46831 -395.46831 -0.64718463 -0.73380286 -0.70731504 -0.50043601 -395.46831 0 1175900 -395.46832 -395.46832 -0.39073384 -0.68269947 -0.66936065 0.1798586 -395.46832 0 1176000 -395.46832 -395.46832 -0.035572147 -0.0072053997 -0.069320471 -0.030190569 -395.46832 0 1176100 -395.46832 -395.46832 -0.086623338 -0.077663943 -0.04783304 -0.13437303 -395.46832 0 1176200 -395.46832 -395.46832 -0.13193502 -0.16483042 -0.075503509 -0.15547114 -395.46832 0 1176300 -395.46832 -395.46832 0.03423875 0.077062588 -0.029610999 0.055264662 -395.46832 0 1176400 -395.46832 -395.46832 0.0078251079 0.0012354422 0.028362055 -0.0061221739 -395.46832 0 1176500 -395.46832 -395.46832 0.038627597 0.014908684 0.069484265 0.031489842 -395.46832 0 1176600 -395.46832 -395.46832 -0.0080896929 -0.0092732125 -0.017567708 0.0025718423 -395.46832 0 1176700 -395.46832 -395.46832 0.00010182339 0.00027602688 -0.00012625734 0.00015570061 -395.46832 0 1176764 -395.46832 -395.46832 1.2059998e-05 1.3244505e-05 1.1109902e-05 1.1825585e-05 -395.46832 0 Loop time of 2.15162 on 1 procs for 1197 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.467912874 -395.468315342 -395.468315342 Force two-norm initial, final = 0.357898 2.92107e-08 Force max component initial, final = 0.252719 1.58811e-08 Final line search alpha, max atom move = 1 1.58811e-08 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.854 | 1.854 | 1.854 | 0.0 | 86.17 Neigh | 0.024556 | 0.024556 | 0.024556 | 0.0 | 1.14 Comm | 0.060877 | 0.060877 | 0.060877 | 0.0 | 2.83 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.01353 | 0.01353 | 0.01353 | 0.0 | 0.63 Other | | 0.1984 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1176764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176764 -395.42244 -395.42244 244.44316 189.81947 237.68508 305.82494 -395.42244 0 1176800 -395.42316 -395.42316 -2.3576321 -10.858965 -17.79231 21.578379 -395.42316 0 1176900 -395.42323 -395.42323 -7.0865436 -9.385595 -4.298048 -7.5759879 -395.42323 0 1177000 -395.42323 -395.42323 -0.02666919 -0.11392276 0.07115339 -0.037238204 -395.42323 0 1177100 -395.42323 -395.42323 0.24508908 0.43779686 0.022722447 0.27474792 -395.42323 0 1177200 -395.42323 -395.42323 -0.0060187466 0.0089895561 -0.021438568 -0.0056072278 -395.42323 0 1177300 -395.42323 -395.42323 9.9533882e-06 -8.6115274e-05 -0.00030233589 0.00041831133 -395.42323 0 1177400 -395.42323 -395.42323 -4.2172182e-05 -3.9491925e-05 -6.1919897e-05 -2.5104725e-05 -395.42323 0 1177500 -395.42323 -395.42323 9.1147179e-08 1.530243e-07 2.7041601e-08 9.3375631e-08 -395.42323 0 1177600 -395.42323 -395.42323 -3.4081369e-09 2.4729207e-09 4.8380146e-10 -1.3181133e-08 -395.42323 0 1177700 -395.42323 -395.42323 -4.8656204e-10 -2.8955042e-10 -1.5227957e-10 -1.0178561e-09 -395.42323 0 1177719 -395.42323 -395.42323 5.5302549e-10 5.0984071e-10 3.3025367e-10 8.1898208e-10 -395.42323 0 Loop time of 1.354 on 1 procs for 955 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.422437678 -395.42323491 -395.42323491 Force two-norm initial, final = 0.522541 2.11483e-12 Force max component initial, final = 0.366709 9.82149e-13 Final line search alpha, max atom move = 1 9.82149e-13 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1314 | 1.1314 | 1.1314 | 0.0 | 83.56 Neigh | 0.07193 | 0.07193 | 0.07193 | 0.0 | 5.31 Comm | 0.038817 | 0.038817 | 0.038817 | 0.0 | 2.87 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.07 Other | | 0.1106 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1177719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177719 -395.36008 -395.36008 294.46379 208.44918 284.51143 390.43078 -395.36008 0 1177800 -395.36154 -395.36154 -14.018285 -4.275733 -13.521176 -24.257946 -395.36154 0 1177900 -395.36158 -395.36158 0.2815755 0.036770567 3.1656227 -2.3576668 -395.36158 0 1178000 -395.36158 -395.36158 -0.20695682 -0.011330978 -0.072891799 -0.53664769 -395.36158 0 1178100 -395.36158 -395.36158 0.6654033 0.9404974 0.44116768 0.61454483 -395.36158 0 1178200 -395.36158 -395.36158 0.034860126 0.096025951 -0.19550816 0.20406259 -395.36158 0 1178300 -395.36158 -395.36158 -0.023263312 -0.055656248 0.041211284 -0.05534497 -395.36158 0 1178400 -395.36158 -395.36158 -0.0055211839 0.0012768267 -0.013424665 -0.0044157138 -395.36158 0 1178500 -395.36158 -395.36158 0.0020736817 -0.00066945263 -0.0015005712 0.0083910689 -395.36158 0 1178600 -395.36158 -395.36158 0.00027377347 0.00041013106 0.00053053494 -0.0001193456 -395.36158 0 1178700 -395.36158 -395.36158 -2.7208674e-06 -2.5570133e-06 -2.7233612e-06 -2.8822278e-06 -395.36158 0 1178730 -395.36158 -395.36158 -7.250989e-07 4.891525e-06 -1.8652261e-06 -5.2015956e-06 -395.36158 0 Loop time of 1.99897 on 1 procs for 1011 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.360077626 -395.361581843 -395.361581843 Force two-norm initial, final = 0.639333 8.89777e-09 Force max component initial, final = 0.468296 6.23983e-09 Final line search alpha, max atom move = 1 6.23983e-09 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7633 | 1.7633 | 1.7633 | 0.0 | 88.21 Neigh | 0.041363 | 0.041363 | 0.041363 | 0.0 | 2.07 Comm | 0.055094 | 0.055094 | 0.055094 | 0.0 | 2.76 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.05 Other | | 0.1379 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1178730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178730 -395.29211 -395.29211 318.6862 219.57734 274.79418 461.68709 -395.29211 0 1178800 -395.29455 -395.29455 -2.2059086 9.5125735 5.6647609 -21.79506 -395.29455 0 1178900 -395.29461 -395.29461 -0.013510837 0.17722775 -0.010280572 -0.20747969 -395.29461 0 1179000 -395.29461 -395.29461 0.45559326 0.58501242 0.54938205 0.2323853 -395.29461 0 1179100 -395.29461 -395.29461 0.13044672 0.14421925 0.20386008 0.043260823 -395.29461 0 1179200 -395.29461 -395.29461 0.01007239 0.017047038 0.00019633625 0.012973794 -395.29461 0 1179300 -395.29461 -395.29461 0.00088987968 0.0023651678 -0.0013761844 0.0016806556 -395.29461 0 1179400 -395.29461 -395.29461 4.0772842e-05 0.00017758028 -9.0029268e-05 3.4767519e-05 -395.29461 0 1179500 -395.29461 -395.29461 5.2876105e-08 1.3682839e-07 9.863349e-08 -7.6833565e-08 -395.29461 0 1179600 -395.29461 -395.29461 9.2410587e-09 2.2660458e-09 1.1261625e-08 1.4195505e-08 -395.29461 0 1179630 -395.29461 -395.29461 1.7039671e-09 3.4149517e-09 2.2919978e-09 -5.9504821e-10 -395.29461 0 Loop time of 1.50736 on 1 procs for 900 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.292107607 -395.294614348 -395.294614348 Force two-norm initial, final = 0.708466 5.29207e-12 Force max component initial, final = 0.55397 4.09906e-12 Final line search alpha, max atom move = 1 4.09906e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.256 | 1.256 | 1.256 | 0.0 | 83.32 Neigh | 0.079665 | 0.079665 | 0.079665 | 0.0 | 5.29 Comm | 0.069655 | 0.069655 | 0.069655 | 0.0 | 4.62 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.06 Other | | 0.101 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 1179630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179630 -395.23048 -395.23048 241.82061 134.47054 230.27098 360.72032 -395.23048 0 1179700 -395.23202 -395.23202 0.35706006 29.189806 -12.519806 -15.59882 -395.23202 0 1179800 -395.23207 -395.23207 0.98990824 0.80133098 0.81442837 1.3539654 -395.23207 0 1179900 -395.23207 -395.23207 0.67468129 0.17416632 0.04089957 1.808978 -395.23207 0 1180000 -395.23207 -395.23207 -1.3900465 -0.98751098 -0.8726622 -2.3099664 -395.23207 0 1180100 -395.23207 -395.23207 -0.18112428 -0.0059481869 -0.29177324 -0.24565141 -395.23207 0 1180200 -395.23207 -395.23207 0.02958238 0.14061978 -0.13840047 0.086527829 -395.23207 0 1180300 -395.23207 -395.23207 0.0041297834 0.0029139659 0.007249516 0.0022258681 -395.23207 0 1180400 -395.23207 -395.23207 0.017824811 0.022190062 0.017982403 0.013301967 -395.23207 0 1180500 -395.23207 -395.23207 9.5063385e-05 0.0005516071 -0.00061249616 0.00034607921 -395.23207 0 1180600 -395.23207 -395.23207 1.4787158e-06 1.6923868e-05 -1.0351518e-05 -2.1362032e-06 -395.23207 0 1180700 -395.23207 -395.23207 -2.8394546e-08 -3.0217408e-08 2.9652257e-09 -5.7931455e-08 -395.23207 0 1180800 -395.23207 -395.23207 3.9623539e-09 5.7479857e-09 3.1714372e-09 2.9676387e-09 -395.23207 0 1180887 -395.23207 -395.23207 9.4085777e-11 1.3789382e-09 -4.2123472e-10 -6.7544614e-10 -395.23207 0 Loop time of 2.05472 on 1 procs for 1257 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.230479505 -395.232069675 -395.232069675 Force two-norm initial, final = 0.547703 2.06969e-12 Force max component initial, final = 0.433017 1.65587e-12 Final line search alpha, max atom move = 1 1.65587e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7573 | 1.7573 | 1.7573 | 0.0 | 85.52 Neigh | 0.045636 | 0.045636 | 0.045636 | 0.0 | 2.22 Comm | 0.074502 | 0.074502 | 0.074502 | 0.0 | 3.63 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0013204 | 0.0013204 | 0.0013204 | 0.0 | 0.06 Other | | 0.1757 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1180887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180887 -395.1774 -395.1774 150.67458 44.073411 165.64315 242.30719 -395.1774 0 1180900 -395.17793 -395.17793 11.353882 14.681755 40.344466 -20.964573 -395.17793 0 1181000 -395.1781 -395.1781 1.5215437 -3.6286853 6.296929 1.8963875 -395.1781 0 1181100 -395.1781 -395.1781 -0.20457362 -0.090850665 -0.40482182 -0.11804838 -395.1781 0 1181200 -395.1781 -395.1781 0.11881931 0.0059924841 0.10082552 0.24963993 -395.1781 0 1181300 -395.1781 -395.1781 0.013608805 0.010702276 0.013965731 0.016158407 -395.1781 0 1181400 -395.1781 -395.1781 -0.00035253126 0.0081344865 -0.014049977 0.0048578969 -395.1781 0 1181500 -395.1781 -395.1781 0.00059751527 0.00046642475 0.00069267536 0.00063344569 -395.1781 0 1181600 -395.1781 -395.1781 -5.4252164e-06 9.4128947e-06 -8.1193277e-06 -1.7569216e-05 -395.1781 0 1181700 -395.1781 -395.1781 -3.0711127e-08 -3.2791508e-08 -3.7556434e-08 -2.1785438e-08 -395.1781 0 1181707 -395.1781 -395.1781 4.5614204e-09 -2.2640727e-09 6.4260208e-09 9.5223132e-09 -395.1781 0 Loop time of 0.988715 on 1 procs for 820 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.177402141 -395.178102373 -395.178102373 Force two-norm initial, final = 0.361596 1.87184e-11 Force max component initial, final = 0.290977 1.14355e-11 Final line search alpha, max atom move = 1 1.14355e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8643 | 0.8643 | 0.8643 | 0.0 | 87.42 Neigh | 0.029444 | 0.029444 | 0.029444 | 0.0 | 2.98 Comm | 0.023233 | 0.023233 | 0.023233 | 0.0 | 2.35 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.09 Other | | 0.07069 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1181707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181707 -395.13782 -395.13782 83.18945 -0.31795524 85.877941 164.00836 -395.13782 0 1181800 -395.1381 -395.1381 0.31441436 1.0611662 1.2258357 -1.3437588 -395.1381 0 1181900 -395.1381 -395.1381 0.64277398 0.6147465 0.50583198 0.80774346 -395.1381 0 1182000 -395.1381 -395.1381 0.024503765 -0.095233632 0.13556264 0.033182289 -395.1381 0 1182100 -395.1381 -395.1381 0.014788331 -0.071238862 0.11023139 0.0053724629 -395.1381 0 1182200 -395.1381 -395.1381 0.030988278 0.051697489 0.0098462029 0.031421143 -395.1381 0 1182300 -395.1381 -395.1381 0.030588594 0.012511551 0.066238628 0.013015602 -395.1381 0 1182400 -395.1381 -395.1381 0.065941149 0.10552498 0.030443375 0.061855095 -395.1381 0 1182500 -395.1381 -395.1381 0.0057957962 0.0027836269 0.0074391221 0.0071646396 -395.1381 0 1182600 -395.1381 -395.1381 0.0021823451 0.0096429327 0.0022951121 -0.0053910095 -395.1381 0 1182700 -395.1381 -395.1381 3.878109e-07 6.4975661e-05 1.0948646e-05 -7.4760874e-05 -395.1381 0 1182800 -395.1381 -395.1381 -4.8163972e-10 -5.9053368e-07 4.1643819e-07 1.7265057e-07 -395.1381 0 1182869 -395.1381 -395.1381 -8.9087733e-09 -1.0217841e-08 -7.0341118e-09 -9.4743672e-09 -395.1381 0 Loop time of 1.9544 on 1 procs for 1162 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.13781609 -395.138103575 -395.138103575 Force two-norm initial, final = 0.22502 2.0812e-11 Force max component initial, final = 0.197 1.22757e-11 Final line search alpha, max atom move = 1 1.22757e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7038 | 1.7038 | 1.7038 | 0.0 | 87.18 Neigh | 0.034014 | 0.034014 | 0.034014 | 0.0 | 1.74 Comm | 0.059973 | 0.059973 | 0.059973 | 0.0 | 3.07 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0012653 | 0.0012653 | 0.0012653 | 0.0 | 0.06 Other | | 0.1551 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1182869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182869 -395.11614 -395.11614 22.810911 -24.118954 -3.2357877 95.787476 -395.11614 0 1182900 -395.1162 -395.1162 3.7144122 6.0565679 2.7449025 2.3417662 -395.1162 0 1183000 -395.11621 -395.11621 -0.22027766 0.043244466 -0.83728506 0.13320762 -395.11621 0 1183100 -395.11621 -395.11621 0.020353378 0.054040162 0.018140684 -0.011120712 -395.11621 0 1183140 -395.11621 -395.11621 -0.007952265 0.0025580412 0.00042412709 -0.026838963 -395.11621 0 Loop time of 0.300954 on 1 procs for 271 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116140706 -395.11621028 -395.11621028 Force two-norm initial, final = 0.119488 3.91961e-05 Force max component initial, final = 0.115074 3.22402e-05 Final line search alpha, max atom move = 1 3.22402e-05 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24934 | 0.24934 | 0.24934 | 0.0 | 82.85 Neigh | 0.018455 | 0.018455 | 0.018455 | 0.0 | 6.13 Comm | 0.0085564 | 0.0085564 | 0.0085564 | 0.0 | 2.84 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00030756 | 0.00030756 | 0.00030756 | 0.0 | 0.10 Other | | 0.02423 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1183140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183140 -395.11337 -395.11337 -41.770628 -51.841936 -95.199405 21.729458 -395.11337 0 1183200 -395.11343 -395.11343 -0.1087006 -0.37160168 0.042943228 0.0025566578 -395.11343 0 1183300 -395.11343 -395.11343 -0.27385833 -0.28344286 -0.47224567 -0.065886482 -395.11343 0 1183400 -395.11343 -395.11343 -0.073690768 0.2782859 -0.34324132 -0.15611688 -395.11343 0 1183500 -395.11343 -395.11343 0.0035765975 0.0028437324 0.0084785581 -0.00059249804 -395.11343 0 1183600 -395.11343 -395.11343 -0.0011850858 0.0027375357 -0.0048072659 -0.0014855273 -395.11343 0 1183700 -395.11343 -395.11343 2.2289228e-05 2.2938985e-05 2.5101032e-05 1.8827668e-05 -395.11343 0 1183800 -395.11343 -395.11343 2.4671007e-08 -8.2315816e-08 4.3770687e-07 -2.8137804e-07 -395.11343 0 1183900 -395.11343 -395.11343 -1.6733824e-10 -2.3429275e-08 1.791367e-08 5.0135904e-09 -395.11343 0 1184000 -395.11343 -395.11343 4.786729e-09 1.3021465e-09 -4.7529561e-10 1.3533336e-08 -395.11343 0 1184100 -395.11343 -395.11343 -9.922592e-10 -3.3491402e-09 -3.9799498e-09 4.3523124e-09 -395.11343 0 1184167 -395.11343 -395.11343 -2.042425e-09 -1.16044e-09 -3.069898e-09 -1.896937e-09 -395.11343 0 Loop time of 1.80951 on 1 procs for 1027 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113372036 -395.113431112 -395.113431112 Force two-norm initial, final = 0.134788 5.54375e-12 Force max component initial, final = 0.114373 3.68827e-12 Final line search alpha, max atom move = 1 3.68827e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5363 | 1.5363 | 1.5363 | 0.0 | 84.90 Neigh | 0.0047081 | 0.0047081 | 0.0047081 | 0.0 | 0.26 Comm | 0.025832 | 0.025832 | 0.025832 | 0.0 | 1.43 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.06 Other | | 0.2415 | | | 13.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1184167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184167 -395.12717 -395.12717 -118.20796 -103.82046 -180.58423 -70.219171 -395.12717 0 1184200 -395.12749 -395.12749 -19.708161 -4.6444048 -19.065506 -35.414571 -395.12749 0 1184300 -395.12751 -395.12751 0.052674033 0.80386215 -0.44937318 -0.19646687 -395.12751 0 1184400 -395.12751 -395.12751 -0.084038281 -0.074203116 0.007702468 -0.18561419 -395.12751 0 1184500 -395.12751 -395.12751 -0.21767207 -0.3946117 -0.098977568 -0.15942692 -395.12751 0 1184600 -395.12751 -395.12751 -0.16246305 -0.23963477 -0.18415959 -0.063594797 -395.12751 0 1184700 -395.12751 -395.12751 0.012711951 0.022958088 0.016237762 -0.0010599962 -395.12751 0 1184800 -395.12751 -395.12751 0.0061877664 0.0022340504 0.01130935 0.005019899 -395.12751 0 1184900 -395.12751 -395.12751 0.00080327989 2.2362849e-06 0.00083551055 0.0015720928 -395.12751 0 1184911 -395.12751 -395.12751 -4.8466656e-05 1.6048398e-05 0.0023417556 -0.002503204 -395.12751 0 Loop time of 1.02492 on 1 procs for 744 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127174376 -395.127512011 -395.127512011 Force two-norm initial, final = 0.268885 4.79855e-06 Force max component initial, final = 0.216938 3.00652e-06 Final line search alpha, max atom move = 1 3.00652e-06 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88804 | 0.88804 | 0.88804 | 0.0 | 86.64 Neigh | 0.063573 | 0.063573 | 0.063573 | 0.0 | 6.20 Comm | 0.018532 | 0.018532 | 0.018532 | 0.0 | 1.81 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.07 Other | | 0.05392 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1184911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184911 -395.15335 -395.15335 -209.19975 -189.30007 -247.62102 -190.67817 -395.15335 0 1185000 -395.15443 -395.15443 -24.538317 -28.441707 -10.261606 -34.911636 -395.15443 0 1185100 -395.15444 -395.15444 0.16957784 0.11700455 0.38599792 0.0057310357 -395.15444 0 1185200 -395.15444 -395.15444 0.43284429 0.83045203 0.32096058 0.14712027 -395.15444 0 1185300 -395.15444 -395.15444 -0.25705298 0.27742588 -1.1711217 0.12253689 -395.15444 0 1185400 -395.15444 -395.15444 -0.054769005 -0.0091962059 -0.084506321 -0.070604487 -395.15444 0 1185500 -395.15444 -395.15444 -0.059703122 -0.099314906 -0.073370912 -0.0064235482 -395.15444 0 1185600 -395.15444 -395.15444 -0.026840174 -0.045144645 -0.03035479 -0.0050210863 -395.15444 0 1185653 -395.15444 -395.15444 0.036974465 0.031849423 0.037258638 0.041815334 -395.15444 0 Loop time of 1.12311 on 1 procs for 742 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.15335298 -395.154442675 -395.154442675 Force two-norm initial, final = 0.447141 8.83202e-05 Force max component initial, final = 0.297408 5.0211e-05 Final line search alpha, max atom move = 1 5.0211e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98113 | 0.98113 | 0.98113 | 0.0 | 87.36 Neigh | 0.049652 | 0.049652 | 0.049652 | 0.0 | 4.42 Comm | 0.035945 | 0.035945 | 0.035945 | 0.0 | 3.20 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00070572 | 0.00070572 | 0.00070572 | 0.0 | 0.06 Other | | 0.05554 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1185653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185653 -395.18891 -395.18891 -292.25287 -275.4198 -283.42926 -317.90955 -395.18891 0 1185700 -395.19096 -395.19096 -5.056581 -4.0449925 -6.0727023 -5.0520482 -395.19096 0 1185800 -395.19105 -395.19105 1.4379739 2.2214416 0.83104551 1.2614345 -395.19105 0 1185900 -395.19106 -395.19106 -1.3226308 -1.4975823 -1.3469009 -1.1234091 -395.19106 0 1186000 -395.19106 -395.19106 0.14633125 0.19001455 0.21219993 0.036779269 -395.19106 0 1186100 -395.19106 -395.19106 0.06822466 0.06664531 0.15249088 -0.014462207 -395.19106 0 1186200 -395.19106 -395.19106 0.020329793 0.031153762 0.01840197 0.011433646 -395.19106 0 1186300 -395.19106 -395.19106 0.0338085 0.047681577 0.05262769 0.0011162328 -395.19106 0 1186400 -395.19106 -395.19106 -0.020209357 -0.015160476 -0.019232208 -0.026235388 -395.19106 0 1186500 -395.19106 -395.19106 -0.00013193332 0.00046803818 -0.00089501514 3.1176998e-05 -395.19106 0 1186600 -395.19106 -395.19106 -0.00010074062 -0.00014828108 -8.4076159e-05 -6.9864628e-05 -395.19106 0 1186700 -395.19106 -395.19106 -7.9569619e-06 -3.4276378e-06 8.5756861e-06 -2.9018934e-05 -395.19106 0 1186800 -395.19106 -395.19106 -6.3712292e-08 3.0944112e-08 -1.2411586e-07 -9.7965127e-08 -395.19106 0 1186900 -395.19106 -395.19106 -2.6546429e-08 -1.433381e-08 -1.3529957e-08 -5.177552e-08 -395.19106 0 1187000 -395.19106 -395.19106 1.980316e-09 -3.2285312e-11 4.256827e-09 1.7164064e-09 -395.19106 0 1187100 -395.19106 -395.19106 7.6642185e-09 6.6394331e-09 9.1330142e-09 7.2202083e-09 -395.19106 0 1187180 -395.19106 -395.19106 3.2407394e-09 4.99389e-09 1.014112e-09 3.7142161e-09 -395.19106 0 Loop time of 1.9316 on 1 procs for 1527 steps with 116 atoms 74.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.188910411 -395.19105591 -395.19105591 Force two-norm initial, final = 0.620975 8.62551e-12 Force max component initial, final = 0.381692 5.99407e-12 Final line search alpha, max atom move = 1 5.99407e-12 Iterations, force evaluations = 1527 3054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.729 | 1.729 | 1.729 | 0.0 | 89.51 Neigh | 0.024236 | 0.024236 | 0.024236 | 0.0 | 1.25 Comm | 0.039965 | 0.039965 | 0.039965 | 0.0 | 2.07 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.02 Modify | 0.0015602 | 0.0015602 | 0.0015602 | 0.0 | 0.08 Other | | 0.1365 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1187180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187180 -395.2279 -395.2279 -247.81739 -212.19595 -275.36971 -255.88651 -395.2279 0 1187200 -395.22882 -395.22882 -12.301647 -13.719847 11.848802 -35.033895 -395.22882 0 1187300 -395.22904 -395.22904 -0.48109463 0.31908248 -1.5321619 -0.23020441 -395.22904 0 1187400 -395.22905 -395.22905 0.67260629 1.339907 0.076564356 0.60134755 -395.22905 0 1187500 -395.22905 -395.22905 0.081599128 0.17216786 0.050629986 0.021999535 -395.22905 0 1187600 -395.22905 -395.22905 0.057115096 0.35351482 0.16455139 -0.34672092 -395.22905 0 1187700 -395.22905 -395.22905 0.032928624 0.10560705 -0.052933085 0.046111903 -395.22905 0 1187800 -395.22905 -395.22905 -0.029484041 -0.014717143 -0.02288501 -0.05084997 -395.22905 0 1187900 -395.22905 -395.22905 0.049123347 0.064893281 0.035682002 0.046794757 -395.22905 0 1187948 -395.22905 -395.22905 0.00079842605 0.0010981043 0.0013580007 -6.0826945e-05 -395.22905 0 Loop time of 1.44315 on 1 procs for 768 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.227901331 -395.229053876 -395.229053876 Force two-norm initial, final = 0.526392 9.814e-06 Force max component initial, final = 0.330463 2.58373e-06 Final line search alpha, max atom move = 1 2.58373e-06 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1701 | 1.1701 | 1.1701 | 0.0 | 81.08 Neigh | 0.070661 | 0.070661 | 0.070661 | 0.0 | 4.90 Comm | 0.03638 | 0.03638 | 0.03638 | 0.0 | 2.52 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.05 Other | | 0.1651 | | | 11.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1187948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187948 -395.25727 -395.25727 -166.54027 -122.91454 -222.91066 -153.79561 -395.25727 0 1188000 -395.25764 -395.25764 -1.1781064 -0.73065644 -0.95833387 -1.8453289 -395.25764 0 1188100 -395.25766 -395.25766 -1.1485245 -0.97959601 -1.640984 -0.82499348 -395.25766 0 1188200 -395.25766 -395.25766 1.0165715 0.95427429 1.264836 0.83060419 -395.25766 0 1188300 -395.25766 -395.25766 -0.0012103712 0.02344829 -0.022520484 -0.004558919 -395.25766 0 1188400 -395.25766 -395.25766 -0.01111262 -0.037289169 -0.0076934833 0.011644792 -395.25766 0 1188500 -395.25766 -395.25766 -0.0012481673 -4.2220811e-05 -0.0023856093 -0.0013166719 -395.25766 0 1188600 -395.25766 -395.25766 -2.4198455e-05 -2.4184266e-05 5.2818768e-05 -0.00010122987 -395.25766 0 1188700 -395.25766 -395.25766 -1.1147075e-07 -2.1019971e-07 7.4124689e-07 -8.6545941e-07 -395.25766 0 1188800 -395.25766 -395.25766 -1.0413437e-07 -7.5297517e-08 -1.459456e-07 -9.1159983e-08 -395.25766 0 1188900 -395.25766 -395.25766 -1.2722131e-09 -9.0727928e-10 2.714859e-10 -3.1808459e-09 -395.25766 0 1189000 -395.25766 -395.25766 -3.6599701e-09 -3.8387087e-09 -6.4450576e-09 -6.9614399e-10 -395.25766 0 1189002 -395.25766 -395.25766 1.2048238e-10 1.9160078e-10 4.9016693e-10 -3.2032058e-10 -395.25766 0 Loop time of 1.50143 on 1 procs for 1054 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257273193 -395.25766157 -395.25766157 Force two-norm initial, final = 0.3607 1.86554e-12 Force max component initial, final = 0.267412 5.87979e-13 Final line search alpha, max atom move = 1 5.87979e-13 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2937 | 1.2937 | 1.2937 | 0.0 | 86.16 Neigh | 0.037158 | 0.037158 | 0.037158 | 0.0 | 2.47 Comm | 0.043159 | 0.043159 | 0.043159 | 0.0 | 2.87 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Other | | 0.1261 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1189002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189002 -395.27291 -395.27291 -100.05488 -46.002974 -161.45365 -92.708023 -395.27291 0 1189100 -395.27305 -395.27305 -0.35245036 -0.35938666 -0.93019916 0.23223474 -395.27305 0 1189200 -395.27305 -395.27305 0.68009039 0.63057908 0.64120635 0.76848574 -395.27305 0 1189300 -395.27305 -395.27305 -0.0063734498 0.06410397 0.035713991 -0.11893831 -395.27305 0 1189400 -395.27305 -395.27305 0.013092903 -0.09220037 0.047725914 0.083753165 -395.27305 0 1189500 -395.27305 -395.27305 0.0020301718 0.00070751806 0.0077597738 -0.0023767763 -395.27305 0 1189600 -395.27305 -395.27305 0.00057261887 0.00039629345 0.0015566865 -0.00023512335 -395.27305 0 1189700 -395.27305 -395.27305 7.4021743e-05 -1.7251672e-05 0.00017499616 6.432074e-05 -395.27305 0 1189800 -395.27305 -395.27305 1.1853613e-08 -1.5990924e-07 2.5800156e-07 -6.2531482e-08 -395.27305 0 1189900 -395.27305 -395.27305 2.6577753e-09 -6.9746401e-09 -1.019828e-08 2.5146246e-08 -395.27305 0 1189999 -395.27305 -395.27305 2.5265299e-10 -3.6372907e-11 4.6418448e-10 3.3014739e-10 -395.27305 0 Loop time of 1.62517 on 1 procs for 997 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272905613 -395.273053869 -395.273053869 Force two-norm initial, final = 0.232108 1.02252e-12 Force max component initial, final = 0.19364 5.56722e-13 Final line search alpha, max atom move = 1 5.56722e-13 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4265 | 1.4265 | 1.4265 | 0.0 | 87.77 Neigh | 0.035449 | 0.035449 | 0.035449 | 0.0 | 2.18 Comm | 0.04096 | 0.04096 | 0.04096 | 0.0 | 2.52 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010345 | 0.0010345 | 0.0010345 | 0.0 | 0.06 Other | | 0.1211 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1189999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189999 -395.27456 -395.27456 -10.907028 77.926482 -100.23217 -10.415391 -395.27456 0 1190000 -395.27457 -395.27457 25.864743 36.972548 14.989718 25.631963 -395.27457 0 1190100 -395.27459 -395.27459 -3.6961377 -5.7660569 1.0156913 -6.3380475 -395.27459 0 1190200 -395.27459 -395.27459 0.0095519185 -0.083462462 -0.2561541 0.36827232 -395.27459 0 1190300 -395.27459 -395.27459 0.036297046 0.069094007 -0.057444679 0.09724181 -395.27459 0 1190400 -395.27459 -395.27459 0.0029159291 0.0024775888 0.0025137155 0.0037564829 -395.27459 0 1190500 -395.27459 -395.27459 -1.5969118e-06 -6.976677e-05 -7.0232973e-05 0.00013520901 -395.27459 0 1190600 -395.27459 -395.27459 -1.2137923e-07 2.042553e-06 -1.0089572e-06 -1.3977334e-06 -395.27459 0 1190700 -395.27459 -395.27459 -8.3726658e-09 -2.3203426e-07 2.1632286e-07 -9.4065969e-09 -395.27459 0 1190800 -395.27459 -395.27459 -2.4912753e-08 -3.3663186e-08 -2.6785765e-08 -1.4289308e-08 -395.27459 0 1190876 -395.27459 -395.27459 -1.3264364e-09 -1.2871387e-09 -1.5726056e-09 -1.1195648e-09 -395.27459 0 Loop time of 1.51735 on 1 procs for 877 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.274558247 -395.274592399 -395.274592399 Force two-norm initial, final = 0.153155 3.38673e-12 Force max component initial, final = 0.120196 1.88609e-12 Final line search alpha, max atom move = 1 1.88609e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3598 | 1.3598 | 1.3598 | 0.0 | 89.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03354 | 0.03354 | 0.03354 | 0.0 | 2.21 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00087333 | 0.00087333 | 0.00087333 | 0.0 | 0.06 Other | | 0.1229 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1190876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190876 -395.26092 -395.26092 110.7883 245.11049 -41.544631 128.79903 -395.26092 0 1190900 -395.26121 -395.26121 2.3401708 -6.3262286 3.9600113 9.3867296 -395.26121 0 1191000 -395.26124 -395.26124 0.25853945 1.972123 -0.29015143 -0.90635327 -395.26124 0 1191100 -395.26124 -395.26124 0.011218437 0.5872828 0.14839162 -0.70201911 -395.26124 0 1191200 -395.26124 -395.26124 0.011754163 -0.049284345 -0.066569454 0.15111629 -395.26124 0 1191300 -395.26124 -395.26124 0.027836204 0.027443331 0.012216421 0.043848862 -395.26124 0 1191400 -395.26124 -395.26124 0.0070778829 -0.00016369148 0.011053944 0.010343396 -395.26124 0 1191500 -395.26124 -395.26124 0.0011496171 0.00017702047 0.0029246831 0.00034714786 -395.26124 0 1191558 -395.26124 -395.26124 0.0002382478 0.00048895454 7.8486787e-05 0.00014730208 -395.26124 0 Loop time of 0.629554 on 1 procs for 682 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.260923466 -395.261238133 -395.261238133 Force two-norm initial, final = 0.338933 6.93052e-07 Force max component initial, final = 0.293925 5.86272e-07 Final line search alpha, max atom move = 1 5.86272e-07 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54466 | 0.54466 | 0.54466 | 0.0 | 86.51 Neigh | 0.016079 | 0.016079 | 0.016079 | 0.0 | 2.55 Comm | 0.0171 | 0.0171 | 0.0171 | 0.0 | 2.72 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.10 Other | | 0.05095 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1191558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191558 -395.22926 -395.22926 243.69175 421.64255 9.7970754 299.63563 -395.22926 0 1191600 -395.23051 -395.23051 2.1080916 23.538912 -9.9872155 -7.2274216 -395.23051 0 1191700 -395.2306 -395.2306 2.8811915 -2.9947313 6.456778 5.1815279 -395.2306 0 1191800 -395.2306 -395.2306 -0.37579505 -0.49742716 -0.42800103 -0.20195697 -395.2306 0 1191900 -395.2306 -395.2306 -0.61771008 -1.042217 -0.56708598 -0.24382727 -395.2306 0 1192000 -395.2306 -395.2306 -0.0385307 -0.048424322 0.025616575 -0.092784352 -395.2306 0 1192100 -395.2306 -395.2306 -0.03203278 -0.025807053 -0.049477056 -0.02081423 -395.2306 0 1192155 -395.2306 -395.2306 0.041859194 0.077455154 0.078548205 -0.030425778 -395.2306 0 Loop time of 0.720286 on 1 procs for 597 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.229262675 -395.230604971 -395.230604971 Force two-norm initial, final = 0.62931 0.000145502 Force max component initial, final = 0.505695 9.42602e-05 Final line search alpha, max atom move = 1 9.42602e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60914 | 0.60914 | 0.60914 | 0.0 | 84.57 Neigh | 0.034225 | 0.034225 | 0.034225 | 0.0 | 4.75 Comm | 0.016159 | 0.016159 | 0.016159 | 0.0 | 2.24 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.08 Other | | 0.06007 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 85 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 : 1192155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192155 -395.17838 -395.17838 324.36458 499.95702 45.126157 428.01058 -395.17838 0 1192200 -395.18087 -395.18087 -15.381012 -3.5899877 1.9768363 -44.529885 -395.18087 0 1192300 -395.18097 -395.18097 6.1587529 4.9413338 1.2044663 12.330459 -395.18097 0 1192400 -395.18097 -395.18097 0.018164568 -0.044253496 0.035473056 0.063274143 -395.18097 0 1192500 -395.18097 -395.18097 0.40001351 0.36749651 0.3953951 0.43714891 -395.18097 0 1192600 -395.18097 -395.18097 0.031090678 -0.0030467673 -0.047821892 0.14414069 -395.18097 0 1192700 -395.18097 -395.18097 -0.017069939 0.0016710828 -0.0098769234 -0.043003976 -395.18097 0 1192800 -395.18097 -395.18097 0.0043444202 0.0025270651 -0.0032484726 0.013754668 -395.18097 0 1192900 -395.18097 -395.18097 0.0044117804 0.0049112306 0.0073388634 0.00098524726 -395.18097 0 1193000 -395.18097 -395.18097 0.00024411545 0.0011983008 -0.0010243386 0.00055838411 -395.18097 0 1193100 -395.18097 -395.18097 1.4511957e-05 4.7568589e-05 -3.4104036e-05 3.0071317e-05 -395.18097 0 1193200 -395.18097 -395.18097 1.0369518e-05 7.0019544e-06 1.0164144e-05 1.3942457e-05 -395.18097 0 1193264 -395.18097 -395.18097 -3.4479863e-08 -1.7407203e-08 -5.6045648e-08 -2.9986738e-08 -395.18097 0 Loop time of 1.93695 on 1 procs for 1109 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.178384634 -395.180972335 -395.180972335 Force two-norm initial, final = 0.805883 9.67472e-11 Force max component initial, final = 0.599816 6.7286e-11 Final line search alpha, max atom move = 1 6.7286e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7215 | 1.7215 | 1.7215 | 0.0 | 88.87 Neigh | 0.028891 | 0.028891 | 0.028891 | 0.0 | 1.49 Comm | 0.057151 | 0.057151 | 0.057151 | 0.0 | 2.95 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.06 Other | | 0.1281 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1193264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193264 -395.11227 -395.11227 315.16204 386.77636 68.664339 490.04543 -395.11227 0 1193300 -395.11574 -395.11574 -12.751732 -39.740273 23.109274 -21.624197 -395.11574 0 1193400 -395.11598 -395.11598 -2.5933172 3.3622189 -6.8818602 -4.2603103 -395.11598 0 1193500 -395.11599 -395.11599 -0.34616448 -0.37668679 -0.36557455 -0.29623209 -395.11599 0 1193600 -395.11599 -395.11599 -0.1966687 -0.12251695 -0.14628807 -0.32120108 -395.11599 0 1193700 -395.11599 -395.11599 0.059240779 0.3970246 0.2816887 -0.50099096 -395.11599 0 1193800 -395.11599 -395.11599 0.041370404 0.039549085 -0.0020474315 0.086609558 -395.11599 0 1193900 -395.11599 -395.11599 0.015190877 0.02115309 0.018990674 0.0054288682 -395.11599 0 1194000 -395.11599 -395.11599 -0.0016275303 0.042316753 -0.030872499 -0.016326845 -395.11599 0 1194100 -395.11599 -395.11599 0.00010163758 0.00031620657 0.00092825821 -0.00093955206 -395.11599 0 1194200 -395.11599 -395.11599 1.2249025e-05 1.0507306e-05 1.5078363e-05 1.1161408e-05 -395.11599 0 1194300 -395.11599 -395.11599 7.9981126e-07 7.5690413e-07 9.1718097e-07 7.2534868e-07 -395.11599 0 1194318 -395.11599 -395.11599 2.5947803e-08 -9.2651146e-08 1.6939754e-07 1.097019e-09 -395.11599 0 Loop time of 1.96624 on 1 procs for 1054 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112271172 -395.115985628 -395.115985628 Force two-norm initial, final = 0.774889 2.33828e-10 Force max component initial, final = 0.588189 2.03452e-10 Final line search alpha, max atom move = 1 2.03452e-10 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6788 | 1.6788 | 1.6788 | 0.0 | 85.38 Neigh | 0.045531 | 0.045531 | 0.045531 | 0.0 | 2.32 Comm | 0.09998 | 0.09998 | 0.09998 | 0.0 | 5.08 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.01 Modify | 0.016754 | 0.016754 | 0.016754 | 0.0 | 0.85 Other | | 0.1249 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 79 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 : 1194318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194318 -395.04023 -395.04023 290.2119 196.21462 112.28 562.14108 -395.04023 0 1194400 -395.04632 -395.04632 6.3584032 9.1943695 2.7703155 7.1105248 -395.04632 0 1194500 -395.04646 -395.04646 -2.9012184 -4.2494589 0.61932693 -5.0735232 -395.04646 0 1194600 -395.04646 -395.04646 -0.84681052 -0.63518169 -0.73523008 -1.1700198 -395.04646 0 1194700 -395.04646 -395.04646 -0.082542157 -0.20619039 0.11517785 -0.15661393 -395.04646 0 1194800 -395.04646 -395.04646 0.08169956 0.096737919 0.06415517 0.08420559 -395.04646 0 1194900 -395.04646 -395.04646 0.04019781 0.0034666208 0.11296447 0.0041623421 -395.04646 0 1195000 -395.04646 -395.04646 0.017845336 0.020221966 0.027858015 0.0054560285 -395.04646 0 1195100 -395.04646 -395.04646 0.0014574035 0.0018416785 0.00039354231 0.0021369896 -395.04646 0 1195200 -395.04646 -395.04646 1.8231391e-05 2.7893958e-05 9.8064747e-06 1.699374e-05 -395.04646 0 1195300 -395.04646 -395.04646 -6.3657423e-07 -1.8706832e-07 -8.8802601e-07 -8.3462835e-07 -395.04646 0 1195340 -395.04646 -395.04646 4.2167662e-08 8.6603056e-08 2.5422507e-08 1.4477424e-08 -395.04646 0 Loop time of 1.76688 on 1 procs for 1022 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.040228531 -395.046458046 -395.046458046 Force two-norm initial, final = 0.757854 1.13608e-10 Force max component initial, final = 0.675039 1.04061e-10 Final line search alpha, max atom move = 1 1.04061e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 83.09 Neigh | 0.084735 | 0.084735 | 0.084735 | 0.0 | 4.80 Comm | 0.0803 | 0.0803 | 0.0803 | 0.0 | 4.54 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.06 Other | | 0.1326 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1195340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195340 -394.97628 -394.97628 208.27328 -32.297277 138.49519 518.62192 -394.97628 0 1195400 -394.98189 -394.98189 4.6561772 5.0802615 7.080367 1.8079032 -394.98189 0 1195500 -394.98223 -394.98223 -1.4705084 -4.2099465 -1.5968714 1.3952927 -394.98223 0 1195600 -394.98224 -394.98224 0.3572041 0.81806125 0.7680029 -0.51445185 -394.98224 0 1195700 -394.98224 -394.98224 0.42124864 0.71748603 -0.10819414 0.65445403 -394.98224 0 1195741 -394.98224 -394.98224 0.054310201 0.057522963 0.063296599 0.042111039 -394.98224 0 Loop time of 0.865431 on 1 procs for 401 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.976275064 -394.982242912 -394.982242912 Force two-norm initial, final = 0.678871 0.000150485 Force max component initial, final = 0.623144 7.60768e-05 Final line search alpha, max atom move = 1 7.60768e-05 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69156 | 0.69156 | 0.69156 | 0.0 | 79.91 Neigh | 0.099759 | 0.099759 | 0.099759 | 0.0 | 11.53 Comm | 0.04151 | 0.04151 | 0.04151 | 0.0 | 4.80 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.05 Other | | 0.03212 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 107 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 : 1195741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195741 -394.91659 -394.91659 64.591904 -238.70036 109.22071 323.25536 -394.91659 0 1195800 -394.91935 -394.91935 11.205629 10.976264 3.6685782 18.972044 -394.91935 0 1195900 -394.91945 -394.91945 0.29090992 -0.86393724 1.4007814 0.33588559 -394.91945 0 1196000 -394.91945 -394.91945 -0.81968708 -0.95760263 -0.45728875 -1.0441699 -394.91945 0 1196100 -394.91945 -394.91945 0.17407785 0.26158495 0.16917257 0.091476032 -394.91945 0 1196200 -394.91945 -394.91945 -0.13701564 -0.22029581 -0.34849456 0.15774344 -394.91945 0 1196300 -394.91945 -394.91945 -0.12461977 0.090969502 -0.21379672 -0.25103211 -394.91945 0 1196400 -394.91945 -394.91945 -0.08053319 -0.17031456 -0.14432856 0.073043548 -394.91945 0 1196500 -394.91945 -394.91945 0.038502802 0.059936137 0.031659419 0.02391285 -394.91945 0 1196600 -394.91945 -394.91945 0.023147836 -0.0091975625 0.019684886 0.058956185 -394.91945 0 1196700 -394.91945 -394.91945 0.030710787 0.032077172 0.063115351 -0.0030601634 -394.91945 0 1196800 -394.91945 -394.91945 0.10101094 0.071772267 0.14482837 0.086432183 -394.91945 0 1196900 -394.91945 -394.91945 3.1876118e-05 -0.0096903991 -0.0040566734 0.013842701 -394.91945 0 1197000 -394.91945 -394.91945 0.00016686295 0.00041304546 0.00011452789 -2.6984505e-05 -394.91945 0 1197100 -394.91945 -394.91945 4.6841795e-07 5.8735827e-07 1.6986758e-06 -8.8078017e-07 -394.91945 0 1197200 -394.91945 -394.91945 -1.3914004e-07 -5.3045535e-07 2.7360779e-07 -1.6057256e-07 -394.91945 0 1197300 -394.91945 -394.91945 -4.3508655e-10 -1.5147434e-09 3.1077678e-09 -2.8982841e-09 -394.91945 0 1197307 -394.91945 -394.91945 4.0360078e-10 4.2888309e-09 3.8414291e-10 -3.4621715e-09 -394.91945 0 Loop time of 2.05141 on 1 procs for 1566 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.91658755 -394.91945225 -394.91945225 Force two-norm initial, final = 0.523359 1.13755e-11 Force max component initial, final = 0.388585 5.15902e-12 Final line search alpha, max atom move = 1 5.15902e-12 Iterations, force evaluations = 1566 3132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7523 | 1.7523 | 1.7523 | 0.0 | 85.42 Neigh | 0.07101 | 0.07101 | 0.07101 | 0.0 | 3.46 Comm | 0.043977 | 0.043977 | 0.043977 | 0.0 | 2.14 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.02 Modify | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.08 Other | | 0.182 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1197307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197307 -394.8553 -394.8553 59.457615 -208.53207 93.692195 293.21272 -394.8553 0 1197400 -394.85784 -394.85784 -14.209233 -12.80248 -10.963591 -18.861628 -394.85784 0 1197500 -394.85787 -394.85787 0.047577165 0.058875255 0.058924135 0.024932106 -394.85787 0 1197600 -394.85787 -394.85787 0.0048398294 0.031801879 -0.021967006 0.0046846145 -394.85787 0 1197700 -394.85787 -394.85787 0.054488635 0.026618556 0.0707871 0.06606025 -394.85787 0 1197800 -394.85787 -394.85787 0.0003677426 0.0050990341 0.00086442534 -0.0048602316 -394.85787 0 1197900 -394.85787 -394.85787 -3.7997233e-05 -3.737228e-05 -3.039726e-05 -4.6222158e-05 -394.85787 0 1198000 -394.85787 -394.85787 -3.4396459e-07 5.5477431e-07 -4.2520477e-06 2.6653796e-06 -394.85787 0 1198100 -394.85787 -394.85787 9.9227324e-10 -1.4530896e-08 1.3800065e-08 3.7076507e-09 -394.85787 0 1198139 -394.85787 -394.85787 -6.3881727e-09 3.0912029e-09 -1.528357e-08 -6.9721506e-09 -394.85787 0 Loop time of 1.13927 on 1 procs for 832 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.855298127 -394.85787162 -394.85787162 Force two-norm initial, final = 0.470839 2.06405e-11 Force max component initial, final = 0.352536 1.83754e-11 Final line search alpha, max atom move = 1 1.83754e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96181 | 0.96181 | 0.96181 | 0.0 | 84.42 Neigh | 0.030296 | 0.030296 | 0.030296 | 0.0 | 2.66 Comm | 0.024416 | 0.024416 | 0.024416 | 0.0 | 2.14 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.09 Other | | 0.1216 | | | 10.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 70 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 : 1198139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198139 -394.85985 -394.85985 -6.1759596 -6.7460234 16.058773 -27.840628 -394.85985 0 1198200 -394.85986 -394.85986 0.71284745 0.33974377 0.37882609 1.4199725 -394.85986 0 1198300 -394.85986 -394.85986 -0.16663914 0.016289296 -0.36977508 -0.14643163 -394.85986 0 1198400 -394.85986 -394.85986 -0.0050852245 0.014506376 -0.011581035 -0.018181014 -394.85986 0 1198500 -394.85986 -394.85986 -0.0015807076 -0.0024709346 -0.0013438622 -0.00092732588 -394.85986 0 1198600 -394.85986 -394.85986 -0.00040790708 -0.00066988565 -0.00013025832 -0.00042357726 -394.85986 0 1198700 -394.85986 -394.85986 -1.9436284e-05 2.0011974e-05 -5.8470399e-05 -1.9850427e-05 -394.85986 0 1198800 -394.85986 -394.85986 -4.5448688e-06 -1.8690716e-05 8.7877662e-06 -3.7316566e-06 -394.85986 0 1198900 -394.85986 -394.85986 -5.1692337e-09 6.4486431e-09 1.2548932e-09 -2.3211237e-08 -394.85986 0 1198994 -394.85986 -394.85986 -5.8916372e-10 -2.8751345e-09 -1.4018098e-09 2.5094531e-09 -394.85986 0 Loop time of 1.16508 on 1 procs for 855 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.859848548 -394.859857188 -394.859857188 Force two-norm initial, final = 0.0400018 7.66782e-12 Force max component initial, final = 0.03348 3.45749e-12 Final line search alpha, max atom move = 1 3.45749e-12 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0387 | 1.0387 | 1.0387 | 0.0 | 89.15 Neigh | 0.002264 | 0.002264 | 0.002264 | 0.0 | 0.19 Comm | 0.037839 | 0.037839 | 0.037839 | 0.0 | 3.25 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.07 Other | | 0.08522 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1198994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198994 -394.80198 -394.80198 102.62651 -99.607714 82.22084 325.26641 -394.80198 0 1199000 -394.80393 -394.80393 295.52709 -11.677648 274.77368 623.48523 -394.80393 0 1199100 -394.80488 -394.80488 0.056179644 4.2026181 1.3780974 -5.4121765 -394.80488 0 1199200 -394.80489 -394.80489 -1.1414513 0.36913748 -1.7820945 -2.0113969 -394.80489 0 1199300 -394.80489 -394.80489 -0.2166573 0.18381403 -0.48056953 -0.35321639 -394.80489 0 1199400 -394.80489 -394.80489 0.096044342 0.13115564 0.012045856 0.14493153 -394.80489 0 1199500 -394.80489 -394.80489 0.0086190544 0.013056002 0.0078437175 0.0049574436 -394.80489 0 1199600 -394.80489 -394.80489 0.00135431 0.0014870959 0.0018246984 0.00075113584 -394.80489 0 1199697 -394.80489 -394.80489 -0.00022665476 -9.3119734e-05 0.0013330839 -0.0019199285 -394.80489 0 Loop time of 0.970234 on 1 procs for 703 steps with 116 atoms 69.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.801981227 -394.804892576 -394.804892576 Force two-norm initial, final = 0.448934 2.99466e-06 Force max component initial, final = 0.391147 2.30861e-06 Final line search alpha, max atom move = 1 2.30861e-06 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82983 | 0.82983 | 0.82983 | 0.0 | 85.53 Neigh | 0.033054 | 0.033054 | 0.033054 | 0.0 | 3.41 Comm | 0.019264 | 0.019264 | 0.019264 | 0.0 | 1.99 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.07 Other | | 0.08732 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1199697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199697 -394.7562 -394.7562 134.36189 -26.597181 73.457569 356.22528 -394.7562 0 1199700 -394.7564 -394.7564 201.99084 186.0298 168.16139 251.78133 -394.7564 0 1199800 -394.75927 -394.75927 -0.59615987 2.8038917 -5.0365413 0.44417007 -394.75927 0 1199900 -394.75928 -394.75928 -0.10537336 0.70605306 -0.044556229 -0.97761692 -394.75928 0 1200000 -394.75928 -394.75928 0.080959614 -0.33406123 0.21396209 0.36297799 -394.75928 0 1200100 -394.75928 -394.75928 -0.001573389 0.00084840524 -0.0022025121 -0.0033660602 -394.75928 0 1200200 -394.75928 -394.75928 7.0624498e-05 3.5705107e-05 7.2838965e-05 0.00010332942 -394.75928 0 1200300 -394.75928 -394.75928 8.0267903e-06 1.1847343e-05 4.7611688e-06 7.4718592e-06 -394.75928 0 1200400 -394.75928 -394.75928 2.9680577e-08 2.1972466e-08 -2.3080424e-08 9.0149689e-08 -394.75928 0 1200500 -394.75928 -394.75928 1.3577988e-08 2.1089908e-08 5.4709872e-09 1.417307e-08 -394.75928 0 1200558 -394.75928 -394.75928 2.7587077e-09 2.5495917e-09 2.6551779e-09 3.0713535e-09 -394.75928 0 Loop time of 1.61296 on 1 procs for 861 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.756203937 -394.75928036 -394.75928036 Force two-norm initial, final = 0.466148 8.1895e-12 Force max component initial, final = 0.428489 3.69426e-12 Final line search alpha, max atom move = 1 3.69426e-12 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 86.36 Neigh | 0.05085 | 0.05085 | 0.05085 | 0.0 | 3.15 Comm | 0.070617 | 0.070617 | 0.070617 | 0.0 | 4.38 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.06 Other | | 0.0974 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 60 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 : 1200558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200558 -394.72135 -394.72135 151.74159 19.414308 58.266171 377.54429 -394.72135 0 1200600 -394.72415 -394.72415 9.3138302 13.158774 3.298103 11.484614 -394.72415 0 1200700 -394.72426 -394.72426 -3.9358624 -7.6891432 -1.7398845 -2.3785594 -394.72426 0 1200800 -394.72426 -394.72426 0.88531555 0.27166152 1.0899895 1.2942957 -394.72426 0 1200900 -394.72426 -394.72426 0.011712275 0.092217551 -0.0070265144 -0.050054213 -394.72426 0 1201000 -394.72426 -394.72426 0.030555577 0.0067054281 0.069451297 0.015510007 -394.72426 0 1201100 -394.72426 -394.72426 0.0056625652 0.011456719 0.00075489293 0.0047760842 -394.72426 0 1201200 -394.72426 -394.72426 7.7458042e-05 0.00017432657 -0.00019149557 0.00024954313 -394.72426 0 1201300 -394.72426 -394.72426 1.5963414e-06 1.7814921e-06 1.4202602e-06 1.5872718e-06 -394.72426 0 1201389 -394.72426 -394.72426 -3.1978265e-10 -1.0147343e-09 -1.6530648e-10 2.2069282e-10 -394.72426 0 Loop time of 1.28368 on 1 procs for 831 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.721345223 -394.724262502 -394.724262502 Force two-norm initial, final = 0.483831 5.17663e-12 Force max component initial, final = 0.454272 1.22145e-12 Final line search alpha, max atom move = 1 1.22145e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.138 | 1.138 | 1.138 | 0.0 | 88.65 Neigh | 0.027518 | 0.027518 | 0.027518 | 0.0 | 2.14 Comm | 0.024917 | 0.024917 | 0.024917 | 0.0 | 1.94 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00089669 | 0.00089669 | 0.00089669 | 0.0 | 0.07 Other | | 0.09223 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 56 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 : 1201389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201389 -394.6972 -394.6972 153.1625 45.028814 35.6149 378.84379 -394.6972 0 1201400 -394.69909 -394.69909 -166.98508 -208.34114 -257.05668 -35.557433 -394.69909 0 1201500 -394.6996 -394.6996 -5.0313605 1.6885405 -7.9502312 -8.8323907 -394.6996 0 1201600 -394.69961 -394.69961 -0.12597283 -0.029853524 -0.099566226 -0.24849875 -394.69961 0 1201700 -394.69961 -394.69961 -0.22847316 -0.036599287 -0.31414769 -0.3346725 -394.69961 0 1201800 -394.69961 -394.69961 0.071333501 0.04054313 0.0058860581 0.16757132 -394.69961 0 1201900 -394.69961 -394.69961 0.056714078 0.079544918 0.017474059 0.073123257 -394.69961 0 1202000 -394.69961 -394.69961 0.07109108 0.12778792 0.063564164 0.021921157 -394.69961 0 1202100 -394.69961 -394.69961 -0.023769316 0.12467434 0.16627893 -0.36226122 -394.69961 0 1202200 -394.69961 -394.69961 -0.027342722 -0.0084582408 -0.03512837 -0.038441555 -394.69961 0 1202300 -394.69961 -394.69961 0.00044656353 -6.8818139e-05 0.00039816382 0.0010103449 -394.69961 0 1202324 -394.69961 -394.69961 0.0004094251 0.00021567994 0.00060070644 0.00041188893 -394.69961 0 Loop time of 1.84646 on 1 procs for 935 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.697195317 -394.699606777 -394.699606777 Force two-norm initial, final = 0.479351 1.09905e-06 Force max component initial, final = 0.455987 7.23265e-07 Final line search alpha, max atom move = 1 7.23265e-07 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.601 | 1.601 | 1.601 | 0.0 | 86.70 Neigh | 0.069701 | 0.069701 | 0.069701 | 0.0 | 3.77 Comm | 0.027755 | 0.027755 | 0.027755 | 0.0 | 1.50 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.05 Other | | 0.1468 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202324 -394.68228 -394.68228 132.09369 47.215283 7.9922665 341.07352 -394.68228 0 1202400 -394.68388 -394.68388 0.98796163 -16.303775 17.914762 1.3528982 -394.68388 0 1202500 -394.68391 -394.68391 -0.064914609 -0.031772856 -0.0022664152 -0.16070456 -394.68391 0 1202600 -394.68391 -394.68391 0.67749494 1.5380322 0.6797764 -0.18532381 -394.68391 0 1202700 -394.68391 -394.68391 0.1635438 0.35088059 -0.081001012 0.22075182 -394.68391 0 1202800 -394.68391 -394.68391 0.005136598 0.009510827 -0.0016954952 0.0075944623 -394.68391 0 1202900 -394.68391 -394.68391 0.0052393141 0.00025358737 0.0063992461 0.0090651089 -394.68391 0 1203000 -394.68391 -394.68391 0.0044774023 0.0022664474 0.0089562097 0.0022095498 -394.68391 0 1203100 -394.68391 -394.68391 0.00026890169 0.00017976402 0.00043126433 0.00019567672 -394.68391 0 1203127 -394.68391 -394.68391 -8.307529e-07 3.1938352e-06 -4.3233352e-06 -1.3627587e-06 -394.68391 0 Loop time of 1.27236 on 1 procs for 803 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.6822794 -394.683907929 -394.683907929 Force two-norm initial, final = 0.427446 7.94213e-09 Force max component initial, final = 0.410655 5.20699e-09 Final line search alpha, max atom move = 1 5.20699e-09 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1171 | 1.1171 | 1.1171 | 0.0 | 87.79 Neigh | 0.03378 | 0.03378 | 0.03378 | 0.0 | 2.65 Comm | 0.036091 | 0.036091 | 0.036091 | 0.0 | 2.84 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.07 Other | | 0.08441 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1203127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203127 -394.67411 -394.67411 86.075127 24.47255 -19.162521 252.91535 -394.67411 0 1203200 -394.67489 -394.67489 -15.385275 -17.319844 -9.8135017 -19.022479 -394.67489 0 1203300 -394.67491 -394.67491 0.85169593 1.3852162 -0.76210392 1.9319755 -394.67491 0 1203400 -394.67491 -394.67491 0.079679119 -0.068610821 0.008644336 0.29900384 -394.67491 0 1203500 -394.67491 -394.67491 0.046294956 0.025656201 0.03530554 0.077923125 -394.67491 0 1203600 -394.67491 -394.67491 -0.10808375 -0.027704464 -0.14290084 -0.15364594 -394.67491 0 1203700 -394.67491 -394.67491 0.00075151107 -0.014146743 0.0099266088 0.0064746675 -394.67491 0 1203800 -394.67491 -394.67491 -0.01264767 -0.0050792243 -0.013828394 -0.019035393 -394.67491 0 1203900 -394.67491 -394.67491 8.8096015e-05 8.8807579e-06 0.00022923901 2.6168277e-05 -394.67491 0 1204000 -394.67491 -394.67491 3.9008571e-07 1.6298379e-06 1.0236257e-07 -5.6194336e-07 -394.67491 0 1204100 -394.67491 -394.67491 -4.5563753e-09 1.7599418e-07 4.6373754e-08 -2.3603706e-07 -394.67491 0 1204105 -394.67491 -394.67491 4.4238019e-09 -7.4299079e-09 1.6218582e-09 1.9079456e-08 -394.67491 0 Loop time of 1.43731 on 1 procs for 978 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674107075 -394.674910933 -394.674910933 Force two-norm initial, final = 0.315065 5.05023e-11 Force max component initial, final = 0.304591 2.29759e-11 Final line search alpha, max atom move = 1 2.29759e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2739 | 1.2739 | 1.2739 | 0.0 | 88.63 Neigh | 0.029896 | 0.029896 | 0.029896 | 0.0 | 2.08 Comm | 0.028399 | 0.028399 | 0.028399 | 0.0 | 1.98 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.07 Other | | 0.1038 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 66 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 : 1204105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204105 -394.67018 -394.67018 38.893276 7.3885769 -35.591249 144.8825 -394.67018 0 1204200 -394.67043 -394.67043 -4.3302575 -8.1308454 2.2826594 -7.1425866 -394.67043 0 1204300 -394.67044 -394.67044 0.22251549 0.53823162 0.096937815 0.032377042 -394.67044 0 1204400 -394.67044 -394.67044 0.2206292 0.23781493 -0.0028024391 0.4268751 -394.67044 0 1204500 -394.67044 -394.67044 0.019947258 -0.026125417 0.082085481 0.00388171 -394.67044 0 1204600 -394.67044 -394.67044 -0.053964968 -0.020214351 0.013863785 -0.15554434 -394.67044 0 1204700 -394.67044 -394.67044 0.059231874 0.066455184 0.063045294 0.048195144 -394.67044 0 1204800 -394.67044 -394.67044 0.0066272426 -0.0090905398 -0.018873961 0.047846229 -394.67044 0 1204900 -394.67044 -394.67044 -0.00066210431 -0.0019620262 0.0074162949 -0.0074405817 -394.67044 0 1205000 -394.67044 -394.67044 0.0074443546 0.0094879568 0.0061076877 0.0067374193 -394.67044 0 1205100 -394.67044 -394.67044 0.0029264534 0.0028194928 0.0024376775 0.0035221899 -394.67044 0 1205116 -394.67044 -394.67044 -0.0002908561 -0.00079414696 0.0015186174 -0.0015970388 -394.67044 0 Loop time of 1.71616 on 1 procs for 1011 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670181032 -394.670436812 -394.670436812 Force two-norm initial, final = 0.184266 2.90694e-06 Force max component initial, final = 0.174514 1.92353e-06 Final line search alpha, max atom move = 1 1.92353e-06 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5018 | 1.5018 | 1.5018 | 0.0 | 87.51 Neigh | 0.021469 | 0.021469 | 0.021469 | 0.0 | 1.25 Comm | 0.036651 | 0.036651 | 0.036651 | 0.0 | 2.14 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.06 Other | | 0.155 | | | 9.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 Neighbor list builds = 45 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 : 1205116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205116 -394.66912 -394.66912 9.7403726 21.070244 -36.049582 44.200455 -394.66912 0 1205200 -394.66916 -394.66916 0.050845929 0.062704215 0.18399718 -0.094163613 -394.66916 0 1205300 -394.66916 -394.66916 0.31572255 0.35165087 0.30612456 0.28939223 -394.66916 0 1205400 -394.66916 -394.66916 0.019868778 0.012133738 0.028644752 0.018827842 -394.66916 0 1205500 -394.66916 -394.66916 0.0061603659 0.007112959 0.0048734577 0.006494681 -394.66916 0 1205600 -394.66916 -394.66916 0.00011369355 -0.00027656435 -0.00044466936 0.0010623144 -394.66916 0 1205646 -394.66916 -394.66916 0.00037744006 0.00057843291 0.0029645496 -0.0024106623 -394.66916 0 Loop time of 0.9215 on 1 procs for 530 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669123103 -394.669156142 -394.669156142 Force two-norm initial, final = 0.074495 4.7691e-06 Force max component initial, final = 0.0532445 3.57143e-06 Final line search alpha, max atom move = 1 3.57143e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81793 | 0.81793 | 0.81793 | 0.0 | 88.76 Neigh | 0.013686 | 0.013686 | 0.013686 | 0.0 | 1.49 Comm | 0.04337 | 0.04337 | 0.04337 | 0.0 | 4.71 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.06 Other | | 0.04585 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1205646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205646 -394.67074 -394.67074 -11.218285 48.428063 -29.002553 -53.080365 -394.67074 0 1205700 -394.67078 -394.67078 -0.8177355 -2.046413 -1.211899 0.80510547 -394.67078 0 1205800 -394.67079 -394.67079 0.42047526 0.36797162 0.34587243 0.54758174 -394.67079 0 1205900 -394.67079 -394.67079 0.32607828 -2.889244e-06 0.010484895 0.96775284 -394.67079 0 1206000 -394.67079 -394.67079 -0.046903388 -0.23603573 -0.26352159 0.35884715 -394.67079 0 1206100 -394.67079 -394.67079 5.7905201e-05 -0.0067641959 0.0017580236 0.005179888 -394.67079 0 1206200 -394.67079 -394.67079 -0.0051225676 -0.0063393937 -0.0043071102 -0.0047211989 -394.67079 0 1206300 -394.67079 -394.67079 -1.4465293e-05 0.00016543276 -4.7473766e-05 -0.00016135488 -394.67079 0 1206400 -394.67079 -394.67079 7.9262172e-06 -3.6960919e-07 1.6155755e-05 7.992506e-06 -394.67079 0 1206500 -394.67079 -394.67079 -2.1453819e-08 -2.2496723e-08 -2.357439e-08 -1.8290343e-08 -394.67079 0 1206575 -394.67079 -394.67079 6.6536214e-09 8.8535424e-09 8.1349791e-09 2.9723427e-09 -394.67079 0 Loop time of 0.956645 on 1 procs for 929 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670740025 -394.670786989 -394.670786989 Force two-norm initial, final = 0.0946632 1.60245e-11 Force max component initial, final = 0.0639427 1.06642e-11 Final line search alpha, max atom move = 1 1.06642e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85712 | 0.85712 | 0.85712 | 0.0 | 89.60 Neigh | 0.005378 | 0.005378 | 0.005378 | 0.0 | 0.56 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 2.33 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.09 Other | | 0.0708 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1206575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206575 -394.67586 -394.67586 -44.025729 55.531956 -29.067854 -158.54129 -394.67586 0 1206600 -394.67614 -394.67614 -12.341435 5.8354632 -27.273179 -15.58659 -394.67614 0 1206700 -394.67618 -394.67618 -3.6896137 -6.172781 -2.9078756 -1.9881845 -394.67618 0 1206800 -394.67618 -394.67618 -0.3138404 -0.33108453 -0.35425807 -0.2561786 -394.67618 0 1206900 -394.67618 -394.67618 0.038728851 -0.0059366636 -0.0069310567 0.12905427 -394.67618 0 1207000 -394.67618 -394.67618 -0.001623746 -0.0019567131 -0.00094708543 -0.0019674395 -394.67618 0 1207100 -394.67618 -394.67618 -0.00059092139 -0.00011593592 -0.00086092504 -0.00079590319 -394.67618 0 1207200 -394.67618 -394.67618 2.5886347e-05 -0.00018153325 0.00011190516 0.00014728713 -394.67618 0 1207300 -394.67618 -394.67618 2.4510121e-05 6.1734463e-05 -7.3120133e-06 1.9107912e-05 -394.67618 0 1207400 -394.67618 -394.67618 1.5372771e-08 1.7538195e-08 1.6155506e-08 1.2424611e-08 -394.67618 0 1207479 -394.67618 -394.67618 7.4531805e-10 8.2057246e-10 6.1214811e-10 8.0323359e-10 -394.67618 0 Loop time of 1.20033 on 1 procs for 904 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675859641 -394.676176916 -394.676176916 Force two-norm initial, final = 0.209513 2.34109e-12 Force max component initial, final = 0.19098 9.88267e-13 Final line search alpha, max atom move = 1 9.88267e-13 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0356 | 1.0356 | 1.0356 | 0.0 | 86.28 Neigh | 0.010085 | 0.010085 | 0.010085 | 0.0 | 0.84 Comm | 0.039292 | 0.039292 | 0.039292 | 0.0 | 3.27 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.07 Other | | 0.1143 | | | 9.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 1207479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207479 -394.68632 -394.68632 -97.413816 27.866213 -43.517859 -276.5898 -394.68632 0 1207500 -394.68714 -394.68714 -11.564887 27.51886 -95.597385 33.383864 -394.68714 0 1207600 -394.68728 -394.68728 -3.4444682 -4.8538435 -1.9049949 -3.5745661 -394.68728 0 1207700 -394.68729 -394.68729 0.34950419 0.76455369 0.03605685 0.24790203 -394.68729 0 1207800 -394.68729 -394.68729 0.41611873 -0.23809982 -0.054611352 1.5410674 -394.68729 0 1207900 -394.68729 -394.68729 -0.40115411 -0.53074526 0.18833169 -0.86104876 -394.68729 0 1208000 -394.68729 -394.68729 0.0048009175 0.089006017 -0.044783453 -0.029819811 -394.68729 0 1208100 -394.68729 -394.68729 -0.0003197011 -0.0011091232 -0.0003225355 0.00047255542 -394.68729 0 1208200 -394.68729 -394.68729 -8.6535845e-05 -6.8936941e-05 -7.3293046e-05 -0.00011737755 -394.68729 0 1208300 -394.68729 -394.68729 5.7319583e-08 2.1796982e-08 9.2545396e-08 5.7616371e-08 -394.68729 0 1208400 -394.68729 -394.68729 -1.1673314e-09 6.0625225e-09 -3.1624403e-09 -6.4020765e-09 -394.68729 0 1208446 -394.68729 -394.68729 -1.3965385e-08 -2.3520992e-08 -3.8984118e-09 -1.4476753e-08 -394.68729 0 Loop time of 0.992754 on 1 procs for 967 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686315539 -394.687290352 -394.687290352 Force two-norm initial, final = 0.346382 3.39541e-11 Force max component initial, final = 0.333152 2.83225e-11 Final line search alpha, max atom move = 1 2.83225e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86506 | 0.86506 | 0.86506 | 0.0 | 87.14 Neigh | 0.025554 | 0.025554 | 0.025554 | 0.0 | 2.57 Comm | 0.025124 | 0.025124 | 0.025124 | 0.0 | 2.53 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00094366 | 0.00094366 | 0.00094366 | 0.0 | 0.10 Other | | 0.07587 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1208446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208446 -394.70521 -394.70521 -158.98428 -14.280317 -66.824577 -395.84796 -394.70521 0 1208500 -394.7072 -394.7072 3.374028 2.343044 -2.5574069 10.336447 -394.7072 0 1208600 -394.70729 -394.70729 0.37434746 0.21059383 0.55033515 0.3621134 -394.70729 0 1208700 -394.70729 -394.70729 0.69669137 0.20650527 0.36775685 1.515812 -394.70729 0 1208800 -394.70729 -394.70729 -3.8913504 -6.0729839 -4.6712629 -0.92980427 -394.70729 0 1208900 -394.70729 -394.70729 -0.099959274 -0.20399931 -0.19222347 0.096344961 -394.70729 0 1209000 -394.70729 -394.70729 -0.020127101 -0.024054836 -0.03812859 0.0018021245 -394.70729 0 1209100 -394.70729 -394.70729 0.0069568199 0.0041383376 0.0086992833 0.0080328387 -394.70729 0 1209200 -394.70729 -394.70729 -2.7495449e-05 -0.00014165836 -0.00016572892 0.00022490093 -394.70729 0 1209300 -394.70729 -394.70729 4.6687588e-06 9.5572855e-06 -5.7551122e-06 1.0204103e-05 -394.70729 0 1209400 -394.70729 -394.70729 -9.8452436e-09 1.6595788e-08 -4.5432758e-08 -6.9876107e-10 -394.70729 0 1209500 -394.70729 -394.70729 1.3658759e-09 1.136217e-08 -1.4786155e-09 -5.7859268e-09 -394.70729 0 1209547 -394.70729 -394.70729 3.9476394e-09 3.6639738e-09 3.408216e-09 4.7707284e-09 -394.70729 0 Loop time of 1.30019 on 1 procs for 1101 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.705209102 -394.707291644 -394.707291644 Force two-norm initial, final = 0.494715 8.94241e-12 Force max component initial, final = 0.476704 5.7457e-12 Final line search alpha, max atom move = 1 5.7457e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0833 | 1.0833 | 1.0833 | 0.0 | 83.32 Neigh | 0.037752 | 0.037752 | 0.037752 | 0.0 | 2.90 Comm | 0.028648 | 0.028648 | 0.028648 | 0.0 | 2.20 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.08 Other | | 0.1493 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 88 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 : 1209547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209547 -394.73668 -394.73668 -209.01383 -44.03888 -88.861096 -494.14152 -394.73668 0 1209600 -394.73987 -394.73987 17.518887 57.54813 -28.948003 23.956535 -394.73987 0 1209700 -394.74005 -394.74005 1.0628598 3.6321365 -2.2975194 1.8539623 -394.74005 0 1209800 -394.74005 -394.74005 0.45506355 1.401075 0.92110667 -0.95699105 -394.74005 0 1209900 -394.74005 -394.74005 -0.27364415 -0.19940807 -0.24842654 -0.37309783 -394.74005 0 1210000 -394.74005 -394.74005 0.0018184645 0.0019914563 0.0019842576 0.0014796796 -394.74005 0 1210100 -394.74005 -394.74005 0.0010272242 0.0011594828 0.00073667068 0.001185519 -394.74005 0 1210200 -394.74005 -394.74005 4.9820618e-05 3.5057868e-05 6.1249979e-05 5.3154006e-05 -394.74005 0 1210300 -394.74005 -394.74005 -4.169204e-07 3.0060968e-06 -5.8321452e-06 1.5752872e-06 -394.74005 0 1210400 -394.74005 -394.74005 7.0948363e-08 2.8454045e-08 8.9095214e-08 9.529583e-08 -394.74005 0 1210419 -394.74005 -394.74005 -3.4799238e-09 1.2307287e-09 -6.529914e-09 -5.140586e-09 -394.74005 0 Loop time of 0.92561 on 1 procs for 872 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.736676615 -394.740049222 -394.740049222 Force two-norm initial, final = 0.621365 1.10854e-11 Force max component initial, final = 0.594882 7.85761e-12 Final line search alpha, max atom move = 1 7.85761e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79623 | 0.79623 | 0.79623 | 0.0 | 86.02 Neigh | 0.033372 | 0.033372 | 0.033372 | 0.0 | 3.61 Comm | 0.024592 | 0.024592 | 0.024592 | 0.0 | 2.66 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.02 Modify | 0.0008862 | 0.0008862 | 0.0008862 | 0.0 | 0.10 Other | | 0.07036 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1210419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210419 -394.78421 -394.78421 -233.20342 -46.608476 -102.07535 -550.92642 -394.78421 0 1210500 -394.78845 -394.78845 -31.67025 -8.6284077 -28.97621 -57.406133 -394.78845 0 1210600 -394.78851 -394.78851 -0.018145153 0.75739886 0.48163869 -1.293473 -394.78851 0 1210700 -394.78851 -394.78851 -1.7518908 -1.5782676 -0.8009294 -2.8764756 -394.78851 0 1210800 -394.78851 -394.78851 0.007902193 0.01095007 0.0056895474 0.0070669614 -394.78851 0 1210886 -394.78851 -394.78851 0.0061954002 0.0041287819 0.0056433585 0.0088140603 -394.78851 0 Loop time of 0.926204 on 1 procs for 467 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.784206013 -394.788508037 -394.788508037 Force two-norm initial, final = 0.694753 1.87339e-05 Force max component initial, final = 0.662964 1.06073e-05 Final line search alpha, max atom move = 1 1.06073e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76588 | 0.76588 | 0.76588 | 0.0 | 82.69 Neigh | 0.071362 | 0.071362 | 0.071362 | 0.0 | 7.70 Comm | 0.015741 | 0.015741 | 0.015741 | 0.0 | 1.70 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.01 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.06 Other | | 0.07255 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 100 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 : 1210886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210886 -394.8486 -394.8486 -227.05372 -13.92534 -105.30039 -561.93542 -394.8486 0 1210900 -394.85228 -394.85228 -69.171256 -68.583342 -83.980158 -54.950268 -394.85228 0 1211000 -394.85305 -394.85305 11.296745 8.9997557 13.78955 11.100931 -394.85305 0 1211100 -394.85312 -394.85312 -1.7804341 -0.83910348 -1.5674983 -2.9347004 -394.85312 0 1211200 -394.85312 -394.85312 -1.3751278 -0.051191273 -1.3938129 -2.6803792 -394.85312 0 1211300 -394.85312 -394.85312 -0.11487201 -0.25504297 -0.19269602 0.10312297 -394.85312 0 1211400 -394.85312 -394.85312 0.086577003 0.15286915 0.023749492 0.083112362 -394.85312 0 1211472 -394.85312 -394.85312 -0.0034633653 -0.010640516 0.0071190225 -0.0068686022 -394.85312 0 Loop time of 0.849198 on 1 procs for 586 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.848595645 -394.853119341 -394.853119341 Force two-norm initial, final = 0.70876 2.02816e-05 Force max component initial, final = 0.675906 1.27921e-05 Final line search alpha, max atom move = 1 1.27921e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65015 | 0.65015 | 0.65015 | 0.0 | 76.56 Neigh | 0.097708 | 0.097708 | 0.097708 | 0.0 | 11.51 Comm | 0.049491 | 0.049491 | 0.049491 | 0.0 | 5.83 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.07 Other | | 0.05111 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 66 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 : 1211472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211472 -394.92719 -394.92719 -193.43515 59.904465 -103.3832 -536.8267 -394.92719 0 1211500 -394.93095 -394.93095 -5.9601194 -16.132779 -6.6892595 4.94168 -394.93095 0 1211600 -394.93132 -394.93132 0.76713694 1.7942823 0.52404974 -0.01692119 -394.93132 0 1211700 -394.93133 -394.93133 0.015974062 0.10787653 -0.13201651 0.07206217 -394.93133 0 1211800 -394.93133 -394.93133 -0.11786471 -0.15212703 -0.10367902 -0.097788075 -394.93133 0 1211900 -394.93133 -394.93133 -0.041110548 -0.031184107 -0.071595399 -0.020552138 -394.93133 0 1212000 -394.93133 -394.93133 4.2640059e-05 -0.00068607915 0.00040241542 0.00041158391 -394.93133 0 1212100 -394.93133 -394.93133 -0.00030941325 -0.00010909222 -0.00072324794 -9.5899577e-05 -394.93133 0 1212200 -394.93133 -394.93133 1.5284849e-06 4.4054178e-06 4.0807994e-06 -3.9007624e-06 -394.93133 0 1212300 -394.93133 -394.93133 -8.2198836e-10 1.2169111e-09 2.3614022e-09 -6.0442783e-09 -394.93133 0 1212303 -394.93133 -394.93133 -1.3852677e-08 -1.2546473e-08 5.6256284e-09 -3.4637188e-08 -394.93133 0 Loop time of 1.03124 on 1 procs for 831 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.927185859 -394.931327224 -394.931327224 Force two-norm initial, final = 0.683076 5.47105e-11 Force max component initial, final = 0.645435 4.16517e-11 Final line search alpha, max atom move = 1 4.16517e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88907 | 0.88907 | 0.88907 | 0.0 | 86.21 Neigh | 0.02621 | 0.02621 | 0.02621 | 0.0 | 2.54 Comm | 0.040623 | 0.040623 | 0.040623 | 0.0 | 3.94 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.08 Other | | 0.07429 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 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 : 1212303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212303 -395.01416 -395.01416 -140.98266 176.67622 -105.03742 -494.58676 -395.01416 0 1212400 -395.01769 -395.01769 -0.57708783 0.50484069 4.0888809 -6.324985 -395.01769 0 1212500 -395.01776 -395.01776 -0.30829406 -0.27545597 0.0093734315 -0.65879963 -395.01776 0 1212600 -395.01776 -395.01776 0.64057973 0.078300639 1.0420737 0.80136481 -395.01776 0 1212700 -395.01776 -395.01776 -0.17454608 -0.19755285 -0.11902994 -0.20705546 -395.01776 0 1212800 -395.01776 -395.01776 -0.022964985 -0.024843637 -0.026687483 -0.017363836 -395.01776 0 1212900 -395.01776 -395.01776 -0.0067197892 -0.0089453013 -0.010252827 -0.00096123929 -395.01776 0 1213000 -395.01776 -395.01776 -0.0014125778 -0.0016049624 -0.0023169397 -0.00031583131 -395.01776 0 1213100 -395.01776 -395.01776 5.3368119e-06 3.8643063e-06 3.4830789e-06 8.6630505e-06 -395.01776 0 1213101 -395.01776 -395.01776 -2.1845002e-08 -1.0979597e-08 1.7267108e-08 -7.1822517e-08 -395.01776 0 Loop time of 1.32019 on 1 procs for 798 steps with 116 atoms 67.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014164969 -395.017758678 -395.017758678 Force two-norm initial, final = 0.664158 1.02631e-09 Force max component initial, final = 0.594452 2.41941e-10 Final line search alpha, max atom move = 1 2.41941e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1136 | 1.1136 | 1.1136 | 0.0 | 84.35 Neigh | 0.037449 | 0.037449 | 0.037449 | 0.0 | 2.84 Comm | 0.057856 | 0.057856 | 0.057856 | 0.0 | 4.38 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.07 Other | | 0.1103 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1213101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213101 -395.1029 -395.1029 -147.09528 194.01153 -121.4996 -513.79779 -395.1029 0 1213200 -395.107 -395.107 12.721454 10.029296 15.548269 12.586797 -395.107 0 1213300 -395.10707 -395.10707 4.4032627 4.7438364 6.6313483 1.8346036 -395.10707 0 1213400 -395.10708 -395.10708 -0.15809505 -0.090698062 -0.58055629 0.19696921 -395.10708 0 1213500 -395.10708 -395.10708 -0.17064061 -0.40539077 -0.1665109 0.059979836 -395.10708 0 1213600 -395.10708 -395.10708 -0.02991749 -0.012486019 -0.011706477 -0.065559973 -395.10708 0 1213700 -395.10708 -395.10708 -0.0189569 -0.0047569524 -0.02695225 -0.025161499 -395.10708 0 1213800 -395.10708 -395.10708 -0.025339205 -0.011342934 -0.038696812 -0.025977868 -395.10708 0 1213822 -395.10708 -395.10708 -0.083203947 -0.043639663 -0.12640821 -0.079563967 -395.10708 0 Loop time of 0.99935 on 1 procs for 721 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102904865 -395.107076113 -395.107076113 Force two-norm initial, final = 0.697722 0.000193921 Force max component initial, final = 0.617403 0.00015188 Final line search alpha, max atom move = 1 0.00015188 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84383 | 0.84383 | 0.84383 | 0.0 | 84.44 Neigh | 0.043465 | 0.043465 | 0.043465 | 0.0 | 4.35 Comm | 0.040248 | 0.040248 | 0.040248 | 0.0 | 4.03 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.08 Other | | 0.07087 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1213822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213822 -395.19354 -395.19354 -254.21883 -0.44724569 -144.83999 -617.36925 -395.19354 0 1213900 -395.19933 -395.19933 -8.8749563 -4.9317974 -3.025215 -18.667856 -395.19933 0 1214000 -395.19941 -395.19941 0.38443991 -1.3011392 0.98084659 1.4736124 -395.19941 0 1214100 -395.19941 -395.19941 -0.60011715 -1.4784967 -0.34167923 0.0198245 -395.19941 0 1214200 -395.19941 -395.19941 -0.35718961 -0.10692841 -0.66835928 -0.29628115 -395.19941 0 1214300 -395.19941 -395.19941 0.031283641 0.037166264 0.033297109 0.023387551 -395.19941 0 1214400 -395.19941 -395.19941 0.021324785 0.026972358 0.013128173 0.023873825 -395.19941 0 1214500 -395.19941 -395.19941 0.0094757616 0.014536511 0.002791045 0.011099729 -395.19941 0 1214600 -395.19941 -395.19941 -0.0017541922 -0.0042215247 -0.0025822064 0.0015411544 -395.19941 0 1214700 -395.19941 -395.19941 -0.00087286671 0.0039026487 -0.0095450678 0.0030238189 -395.19941 0 1214800 -395.19941 -395.19941 -0.0016713854 -0.0038911115 0.0020969156 -0.0032199604 -395.19941 0 1214900 -395.19941 -395.19941 -0.0037467004 -0.004318283 -0.0035636002 -0.0033582181 -395.19941 0 1215000 -395.19941 -395.19941 -1.5007429e-06 7.3181437e-08 -2.517951e-06 -2.0574591e-06 -395.19941 0 1215100 -395.19941 -395.19941 -3.5615471e-09 -1.9525202e-09 -7.8823894e-09 -8.4973184e-10 -395.19941 0 1215200 -395.19941 -395.19941 2.650715e-09 1.8259495e-09 2.6021819e-09 3.5240137e-09 -395.19941 0 1215300 -395.19941 -395.19941 4.7203235e-10 4.4307394e-11 -9.1626931e-10 2.288059e-09 -395.19941 0 1215378 -395.19941 -395.19941 1.2942939e-10 2.636693e-10 5.1821581e-10 -3.9359693e-10 -395.19941 0 Loop time of 2.35621 on 1 procs for 1556 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.193536031 -395.199412825 -395.199412825 Force two-norm initial, final = 0.789862 1.2591e-12 Force max component initial, final = 0.74168 6.22352e-13 Final line search alpha, max atom move = 1 6.22352e-13 Iterations, force evaluations = 1556 3112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0208 | 2.0208 | 2.0208 | 0.0 | 85.76 Neigh | 0.057857 | 0.057857 | 0.057857 | 0.0 | 2.46 Comm | 0.068618 | 0.068618 | 0.068618 | 0.0 | 2.91 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.01 Modify | 0.0019245 | 0.0019245 | 0.0019245 | 0.0 | 0.08 Other | | 0.2067 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1215378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215378 -395.28616 -395.28616 -332.76855 -223.57118 -137.16133 -637.57315 -395.28616 0 1215400 -395.29105 -395.29105 41.599901 25.698826 74.072078 25.028799 -395.29105 0 1215500 -395.29163 -395.29163 2.7489036 0.63594974 2.7239075 4.8868536 -395.29163 0 1215600 -395.29164 -395.29164 0.41092999 -0.066323939 0.92442395 0.37468995 -395.29164 0 1215700 -395.29164 -395.29164 1.4935368 2.1755077 1.163925 1.1411776 -395.29164 0 1215800 -395.29164 -395.29164 -0.14620068 0.28243704 -1.7669298 1.0458907 -395.29164 0 1215827 -395.29164 -395.29164 -0.01356341 0.014710131 -0.008074684 -0.047325678 -395.29164 0 Loop time of 0.708797 on 1 procs for 449 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.286157865 -395.291642377 -395.291642377 Force two-norm initial, final = 0.855039 7.11649e-05 Force max component initial, final = 0.765668 5.68392e-05 Final line search alpha, max atom move = 1 5.68392e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59674 | 0.59674 | 0.59674 | 0.0 | 84.19 Neigh | 0.047494 | 0.047494 | 0.047494 | 0.0 | 6.70 Comm | 0.016851 | 0.016851 | 0.016851 | 0.0 | 2.38 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.07 Other | | 0.04708 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1215827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215827 -395.36965 -395.36965 -355.33565 -396.26247 -103.50182 -566.24265 -395.36965 0 1215900 -395.37348 -395.37348 4.476798 3.3320286 2.801848 7.2965173 -395.37348 0 1216000 -395.37354 -395.37354 0.96270714 -0.16359018 1.6775265 1.3741851 -395.37354 0 1216100 -395.37354 -395.37354 0.19940064 -0.00504667 0.26479456 0.33845404 -395.37354 0 1216200 -395.37354 -395.37354 0.37733073 0.54439927 0.17480695 0.41278598 -395.37354 0 1216300 -395.37354 -395.37354 -0.045290509 -0.03920572 -0.059413637 -0.037252169 -395.37354 0 1216400 -395.37354 -395.37354 -0.015133752 -0.020334149 -0.011850832 -0.013216275 -395.37354 0 1216500 -395.37354 -395.37354 -0.01546819 -0.021070641 -0.0078617216 -0.017472208 -395.37354 0 1216580 -395.37354 -395.37354 0.023294501 0.0068931749 0.0075946043 0.055395722 -395.37354 0 Loop time of 1.03466 on 1 procs for 753 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.36965155 -395.373541385 -395.373541385 Force two-norm initial, final = 0.859132 6.89122e-05 Force max component initial, final = 0.679725 6.6496e-05 Final line search alpha, max atom move = 1 6.6496e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83985 | 0.83985 | 0.83985 | 0.0 | 81.17 Neigh | 0.085775 | 0.085775 | 0.085775 | 0.0 | 8.29 Comm | 0.021981 | 0.021981 | 0.021981 | 0.0 | 2.12 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.08 Other | | 0.0861 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 81 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 : 1216580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216580 -395.43319 -395.43319 -343.02048 -474.02648 -76.251608 -478.78336 -395.43319 0 1216600 -395.43564 -395.43564 4.9833592 -8.4482498 -1.3601324 24.75846 -395.43564 0 1216700 -395.43595 -395.43595 -0.81822408 1.3615712 -0.96118032 -2.8550631 -395.43595 0 1216800 -395.43596 -395.43596 1.0695796 1.3689685 0.87336995 0.96640034 -395.43596 0 1216900 -395.43596 -395.43596 -1.2714027 -1.6493389 -0.72973475 -1.4351346 -395.43596 0 1217000 -395.43596 -395.43596 0.086882483 0.050870925 0.16444272 0.045333805 -395.43596 0 1217100 -395.43596 -395.43596 0.015155539 0.04202904 -0.03134848 0.034786058 -395.43596 0 1217200 -395.43596 -395.43596 0.026120659 0.11533165 0.0074597179 -0.044429394 -395.43596 0 1217300 -395.43596 -395.43596 0.042069804 -0.0081907648 0.054174092 0.080226085 -395.43596 0 1217400 -395.43596 -395.43596 0.011044353 -0.044670487 0.034688928 0.043114619 -395.43596 0 1217500 -395.43596 -395.43596 0.0001950625 0.0010164388 -0.00035920449 -7.2046814e-05 -395.43596 0 1217600 -395.43596 -395.43596 2.2876299e-05 -2.7507346e-05 6.9679654e-05 2.6456589e-05 -395.43596 0 1217700 -395.43596 -395.43596 -3.2426702e-06 -2.4716675e-06 -3.2204342e-06 -4.0359089e-06 -395.43596 0 1217800 -395.43596 -395.43596 2.1055435e-08 2.0803505e-08 2.257913e-08 1.9783671e-08 -395.43596 0 1217858 -395.43596 -395.43596 5.3642926e-09 1.3893455e-08 -4.1799841e-09 6.3794064e-09 -395.43596 0 Loop time of 1.68397 on 1 procs for 1278 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.433193866 -395.435956448 -395.435956448 Force two-norm initial, final = 0.827632 1.99234e-11 Force max component initial, final = 0.574502 1.66702e-11 Final line search alpha, max atom move = 1 1.66702e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4551 | 1.4551 | 1.4551 | 0.0 | 86.41 Neigh | 0.036741 | 0.036741 | 0.036741 | 0.0 | 2.18 Comm | 0.034103 | 0.034103 | 0.034103 | 0.0 | 2.03 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.02 Modify | 0.0012791 | 0.0012791 | 0.0012791 | 0.0 | 0.08 Other | | 0.1565 | | | 9.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 88 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 : 1217858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217858 -395.47352 -395.47352 -256.52616 -389.80685 -38.725774 -341.04586 -395.47352 0 1217900 -395.47485 -395.47485 0.52109495 14.283499 6.3782327 -19.098447 -395.47485 0 1218000 -395.47494 -395.47494 3.8814966 7.5807671 1.8548578 2.2088649 -395.47494 0 1218100 -395.47494 -395.47494 -0.18653914 -0.084973665 -0.26699929 -0.20764448 -395.47494 0 1218200 -395.47494 -395.47494 -0.022166234 -0.018523271 -0.089156913 0.041181483 -395.47494 0 1218300 -395.47494 -395.47494 -0.0068462677 -0.020702336 -0.018249876 0.018413409 -395.47494 0 1218400 -395.47494 -395.47494 -0.0039785911 -0.0064758991 -0.012733545 0.0072736708 -395.47494 0 1218500 -395.47494 -395.47494 -0.010790216 -0.019538814 -0.016942225 0.0041103905 -395.47494 0 1218551 -395.47494 -395.47494 0.0009560677 0.0027067412 0.0025167441 -0.0023552822 -395.47494 0 Loop time of 1.4594 on 1 procs for 693 steps with 116 atoms 48.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.473519984 -395.4749434 -395.4749434 Force two-norm initial, final = 0.631367 7.39793e-06 Force max component initial, final = 0.46755 3.24666e-06 Final line search alpha, max atom move = 1 3.24666e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1699 | 1.1699 | 1.1699 | 0.0 | 80.16 Neigh | 0.075782 | 0.075782 | 0.075782 | 0.0 | 5.19 Comm | 0.050184 | 0.050184 | 0.050184 | 0.0 | 3.44 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.05 Other | | 0.1627 | | | 11.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1218551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218551 -395.49082 -395.49082 -115.04011 -213.86192 16.182856 -147.44125 -395.49082 0 1218600 -395.49111 -395.49111 0.3130085 -1.3329444 1.7084093 0.56356057 -395.49111 0 1218700 -395.49113 -395.49113 0.36588523 0.93693651 -0.53308925 0.69380844 -395.49113 0 1218800 -395.49113 -395.49113 -0.26076517 -0.20593752 -0.39537443 -0.18098356 -395.49113 0 1218900 -395.49113 -395.49113 -0.23550616 0.29007649 -0.58629968 -0.4102953 -395.49113 0 1219000 -395.49113 -395.49113 -0.24380773 -0.31723356 -0.38695621 -0.027233429 -395.49113 0 1219100 -395.49113 -395.49113 -0.072233016 -0.057928016 -0.12309284 -0.035678197 -395.49113 0 1219200 -395.49113 -395.49113 0.071026767 0.22434025 0.082191099 -0.093451052 -395.49113 0 1219300 -395.49113 -395.49113 -0.020915163 0.074020881 -0.057956635 -0.078809736 -395.49113 0 1219400 -395.49113 -395.49113 -0.013572127 -0.024502203 -0.028433771 0.012219593 -395.49113 0 1219416 -395.49113 -395.49113 -0.057728779 -0.092214039 -0.02829455 -0.052677747 -395.49113 0 Loop time of 1.47834 on 1 procs for 865 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.49082175 -395.491127853 -395.491127853 Force two-norm initial, final = 0.315092 0.000147769 Force max component initial, final = 0.256431 0.000110577 Final line search alpha, max atom move = 1 0.000110577 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2255 | 1.2255 | 1.2255 | 0.0 | 82.90 Neigh | 0.04075 | 0.04075 | 0.04075 | 0.0 | 2.76 Comm | 0.037682 | 0.037682 | 0.037682 | 0.0 | 2.55 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00094748 | 0.00094748 | 0.00094748 | 0.0 | 0.06 Other | | 0.1732 | | | 11.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 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 : 1219416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219416 -395.486 -395.486 44.107017 -15.905866 86.337091 61.889825 -395.486 0 1219500 -395.48609 -395.48609 6.9899375 6.0091548 9.3288276 5.6318301 -395.48609 0 1219600 -395.4861 -395.4861 -0.49731599 -0.51156972 -0.26538785 -0.7149904 -395.4861 0 1219700 -395.4861 -395.4861 -0.35175579 -0.3291865 0.22167554 -0.9477564 -395.4861 0 1219800 -395.4861 -395.4861 -0.26241772 -0.30330528 -0.19957261 -0.28437526 -395.4861 0 1219900 -395.4861 -395.4861 0.038825069 0.063188532 0.062358476 -0.009071801 -395.4861 0 1220000 -395.4861 -395.4861 0.10849102 0.044148336 0.092110248 0.18921449 -395.4861 0 1220088 -395.4861 -395.4861 0.0048201143 0.014064148 0.010269322 -0.0098731268 -395.4861 0 Loop time of 1.28524 on 1 procs for 672 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.486003725 -395.48609679 -395.48609679 Force two-norm initial, final = 0.131079 2.76028e-05 Force max component initial, final = 0.103507 1.68633e-05 Final line search alpha, max atom move = 1 1.68633e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1704 | 1.1704 | 1.1704 | 0.0 | 91.07 Neigh | 0.013612 | 0.013612 | 0.013612 | 0.0 | 1.06 Comm | 0.020988 | 0.020988 | 0.020988 | 0.0 | 1.63 Output | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.01 Modify | 0.00080466 | 0.00080466 | 0.00080466 | 0.0 | 0.06 Other | | 0.07928 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 1220088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220088 -395.46008 -395.46008 169.86867 128.9947 162.55733 218.054 -395.46008 0 1220100 -395.46042 -395.46042 2.8278163 -21.628197 9.0841292 21.027517 -395.46042 0 1220200 -395.46052 -395.46052 2.0515203 3.2660081 3.2396328 -0.3510801 -395.46052 0 1220300 -395.46052 -395.46052 1.9181862 1.2595803 1.4366127 3.0583658 -395.46052 0 1220400 -395.46052 -395.46052 0.92699915 1.601874 0.62101246 0.55811099 -395.46052 0 1220500 -395.46052 -395.46052 -1.6460889 -2.6017869 -1.6613837 -0.67509625 -395.46052 0 1220600 -395.46052 -395.46052 -0.21463697 -0.43196506 -0.10974609 -0.10219976 -395.46052 0 1220700 -395.46052 -395.46052 0.050466773 0.044863075 0.049922864 0.056614381 -395.46052 0 1220800 -395.46052 -395.46052 0.0079666063 0.03711176 0.0010319383 -0.014243879 -395.46052 0 1220900 -395.46052 -395.46052 -0.0035571258 -0.0038861003 -0.0052906309 -0.0014946461 -395.46052 0 1221000 -395.46052 -395.46052 0.00065903704 0.00047809283 0.00015686451 0.0013421538 -395.46052 0 1221100 -395.46052 -395.46052 -1.8882317e-05 0.00041929161 -9.9539776e-05 -0.00037639878 -395.46052 0 1221200 -395.46052 -395.46052 -9.3064713e-06 -7.4936797e-06 3.0074442e-06 -2.3433178e-05 -395.46052 0 1221285 -395.46052 -395.46052 2.0674978e-09 3.6959788e-09 2.7751418e-09 -2.6862727e-10 -395.46052 0 Loop time of 2.03502 on 1 procs for 1197 steps with 116 atoms 58.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.460077995 -395.460523388 -395.460523388 Force two-norm initial, final = 0.365317 1.55377e-11 Force max component initial, final = 0.261432 4.43209e-12 Final line search alpha, max atom move = 1 4.43209e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.792 | 1.792 | 1.792 | 0.0 | 88.06 Neigh | 0.026826 | 0.026826 | 0.026826 | 0.0 | 1.32 Comm | 0.064758 | 0.064758 | 0.064758 | 0.0 | 3.18 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.01 Modify | 0.013393 | 0.013393 | 0.013393 | 0.0 | 0.66 Other | | 0.1378 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1221285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221285 -395.41408 -395.41408 238.09534 182.50878 227.39321 304.38403 -395.41408 0 1221300 -395.41471 -395.41471 -70.748491 -38.743466 -75.273868 -98.228138 -395.41471 0 1221400 -395.41488 -395.41488 4.9729132 5.2728325 6.6869286 2.9589787 -395.41488 0 1221500 -395.41489 -395.41489 0.95603362 0.3550465 1.4417936 1.0712608 -395.41489 0 1221600 -395.41489 -395.41489 0.10648286 0.1252871 0.13352396 0.060637526 -395.41489 0 1221700 -395.41489 -395.41489 0.1952834 0.19434647 0.17602922 0.2154745 -395.41489 0 1221800 -395.41489 -395.41489 0.059248136 0.032752751 0.05913586 0.085855797 -395.41489 0 1221900 -395.41489 -395.41489 -0.011813979 -0.061854429 -0.021435484 0.047847976 -395.41489 0 1222000 -395.41489 -395.41489 -0.0013975775 -0.023721894 0.0095276677 0.010001494 -395.41489 0 1222100 -395.41489 -395.41489 -1.573411e-05 0.00029685579 0.0001514112 -0.00049546931 -395.41489 0 1222200 -395.41489 -395.41489 1.2727577e-07 9.9190742e-06 -7.353291e-07 -8.8019178e-06 -395.41489 0 1222240 -395.41489 -395.41489 4.5657887e-07 -3.0328273e-07 1.67773e-06 -4.710635e-09 -395.41489 0 Loop time of 1.38549 on 1 procs for 955 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.414077085 -395.414885511 -395.414885511 Force two-norm initial, final = 0.51118 2.19459e-09 Force max component initial, final = 0.36501 2.01228e-09 Final line search alpha, max atom move = 1 2.01228e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2091 | 1.2091 | 1.2091 | 0.0 | 87.27 Neigh | 0.029756 | 0.029756 | 0.029756 | 0.0 | 2.15 Comm | 0.05704 | 0.05704 | 0.05704 | 0.0 | 4.12 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.07 Other | | 0.08847 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 68 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 : 1222240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222240 -395.35206 -395.35206 278.70755 193.12191 259.84068 383.16006 -395.35206 0 1222300 -395.35347 -395.35347 -14.578999 6.2340476 -32.290614 -17.68043 -395.35347 0 1222400 -395.35352 -395.35352 -0.25099143 -0.2524483 -0.25406821 -0.24645778 -395.35352 0 1222500 -395.35352 -395.35352 -0.4508233 -0.867532 -0.49801616 0.013078268 -395.35352 0 1222600 -395.35352 -395.35352 -0.015380744 -0.0090776273 0.013124807 -0.050189413 -395.35352 0 1222662 -395.35352 -395.35352 -0.026234122 -0.017399307 -0.027660962 -0.033642098 -395.35352 0 Loop time of 0.838617 on 1 procs for 422 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.352055664 -395.35352245 -395.35352245 Force two-norm initial, final = 0.610263 6.12281e-05 Force max component initial, final = 0.459607 4.03588e-05 Final line search alpha, max atom move = 1 4.03588e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72516 | 0.72516 | 0.72516 | 0.0 | 86.47 Neigh | 0.055543 | 0.055543 | 0.055543 | 0.0 | 6.62 Comm | 0.024371 | 0.024371 | 0.024371 | 0.0 | 2.91 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.05 Other | | 0.03304 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 69 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 : 1222662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222662 -395.28538 -395.28538 310.8119 213.83681 261.70917 456.88973 -395.28538 0 1222700 -395.28764 -395.28764 -62.927347 -93.272395 -78.092345 -17.4173 -395.28764 0 1222800 -395.28781 -395.28781 0.20215033 -3.0915889 -0.57429875 4.2723386 -395.28781 0 1222900 -395.28783 -395.28783 0.60860977 0.15850302 0.23263044 1.4346959 -395.28783 0 1223000 -395.28783 -395.28783 -0.82487415 -0.31598027 -0.42271983 -1.7359223 -395.28783 0 1223100 -395.28783 -395.28783 -0.41789279 -0.6930014 -0.38946778 -0.17120918 -395.28783 0 1223200 -395.28783 -395.28783 -0.034437737 -0.082577478 -0.10155186 0.08081613 -395.28783 0 1223300 -395.28783 -395.28783 -0.0030975055 -0.0019651591 -0.0004160553 -0.0069113021 -395.28783 0 1223400 -395.28783 -395.28783 1.9524746e-05 5.0786087e-05 -2.2258851e-05 3.0047001e-05 -395.28783 0 1223500 -395.28783 -395.28783 6.8161885e-06 1.7735152e-05 2.9664681e-05 -2.6951268e-05 -395.28783 0 1223600 -395.28783 -395.28783 -4.5039466e-08 6.009785e-07 -6.3382249e-07 -1.0227441e-07 -395.28783 0 1223700 -395.28783 -395.28783 1.0362352e-08 1.916988e-08 2.2150992e-08 -1.0233816e-08 -395.28783 0 1223731 -395.28783 -395.28783 5.6550601e-09 5.1020153e-09 6.1648424e-09 5.6983225e-09 -395.28783 0 Loop time of 1.57907 on 1 procs for 1069 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.285379084 -395.287826392 -395.287826392 Force two-norm initial, final = 0.694149 1.26469e-11 Force max component initial, final = 0.548241 7.40043e-12 Final line search alpha, max atom move = 1 7.40043e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3775 | 1.3775 | 1.3775 | 0.0 | 87.23 Neigh | 0.067252 | 0.067252 | 0.067252 | 0.0 | 4.26 Comm | 0.031836 | 0.031836 | 0.031836 | 0.0 | 2.02 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0010662 | 0.0010662 | 0.0010662 | 0.0 | 0.07 Other | | 0.1012 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1223731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223731 -395.22508 -395.22508 238.68887 131.89145 227.43678 356.73838 -395.22508 0 1223800 -395.22657 -395.22657 -11.967599 -19.668212 -14.631646 -1.6029398 -395.22657 0 1223900 -395.2266 -395.2266 -0.19377151 -0.54298121 0.14142249 -0.17975581 -395.2266 0 1224000 -395.2266 -395.2266 0.45488918 1.3426911 -0.83914198 0.86111841 -395.2266 0 1224100 -395.2266 -395.2266 0.096370799 0.16561099 0.19882798 -0.075326569 -395.2266 0 1224200 -395.2266 -395.2266 0.026935014 0.021838318 -0.015647016 0.074613741 -395.2266 0 1224300 -395.2266 -395.2266 0.0026954012 0.0028962894 -0.0027974432 0.0079873575 -395.2266 0 1224400 -395.2266 -395.2266 0.0024301275 0.0024629821 -0.0010321388 0.0058595394 -395.2266 0 1224458 -395.2266 -395.2266 1.0574394e-05 2.4250164e-06 1.7671992e-05 1.1626174e-05 -395.2266 0 Loop time of 0.780696 on 1 procs for 727 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.225080484 -395.226603388 -395.226603388 Force two-norm initial, final = 0.541107 2.33659e-07 Force max component initial, final = 0.428251 4.83548e-08 Final line search alpha, max atom move = 1 4.83548e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63596 | 0.63596 | 0.63596 | 0.0 | 81.46 Neigh | 0.046757 | 0.046757 | 0.046757 | 0.0 | 5.99 Comm | 0.020079 | 0.020079 | 0.020079 | 0.0 | 2.57 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.02 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.09 Other | | 0.07705 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1224458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224458 -395.17302 -395.17302 152.28312 46.551272 166.02292 244.27516 -395.17302 0 1224500 -395.17366 -395.17366 -25.24369 -12.797794 -24.010055 -38.92322 -395.17366 0 1224600 -395.17371 -395.17371 2.6516081 6.6842719 -0.52111236 1.7916647 -395.17371 0 1224700 -395.17371 -395.17371 -0.059546764 -0.92924417 0.81743743 -0.066833559 -395.17371 0 1224800 -395.17371 -395.17371 -0.093831241 -0.078005095 -0.079649519 -0.12383911 -395.17371 0 1224900 -395.17371 -395.17371 -0.05044914 -0.064716465 -0.046662432 -0.039968524 -395.17371 0 1225000 -395.17371 -395.17371 0.031255995 -0.079732112 0.081552472 0.091947625 -395.17371 0 1225100 -395.17371 -395.17371 -0.0014091637 -0.00038551087 -0.0033660239 -0.00047595642 -395.17371 0 1225200 -395.17371 -395.17371 8.711898e-05 -0.00066792783 0.0012135217 -0.00028423694 -395.17371 0 1225300 -395.17371 -395.17371 7.2284235e-07 1.2591355e-06 -2.4608345e-06 3.370226e-06 -395.17371 0 1225400 -395.17371 -395.17371 2.3264936e-08 -1.0667208e-07 5.2472898e-08 1.2399399e-07 -395.17371 0 1225500 -395.17371 -395.17371 5.2999394e-09 5.0993518e-09 5.1888602e-09 5.6116063e-09 -395.17371 0 1225520 -395.17371 -395.17371 -8.1831414e-10 -2.5725145e-11 -1.2817379e-09 -1.1474793e-09 -395.17371 0 Loop time of 1.39128 on 1 procs for 1062 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.173017399 -395.173709245 -395.173709245 Force two-norm initial, final = 0.364275 2.39988e-12 Force max component initial, final = 0.293347 1.53948e-12 Final line search alpha, max atom move = 1 1.53948e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1521 | 1.1521 | 1.1521 | 0.0 | 82.81 Neigh | 0.076057 | 0.076057 | 0.076057 | 0.0 | 5.47 Comm | 0.032072 | 0.032072 | 0.032072 | 0.0 | 2.31 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.09 Other | | 0.1296 | | | 9.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1225520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225520 -395.13411 -395.13411 85.702085 2.8712218 86.837366 167.39767 -395.13411 0 1225600 -395.13439 -395.13439 -0.28587363 -1.5084274 -0.57181371 1.2226202 -395.13439 0 1225700 -395.1344 -395.1344 0.74496944 0.55296262 1.0412692 0.64067648 -395.1344 0 1225800 -395.1344 -395.1344 -0.077253273 -0.0016955735 -0.16133255 -0.068731694 -395.1344 0 1225900 -395.1344 -395.1344 -0.010956533 -0.053158564 0.032565287 -0.012276322 -395.1344 0 1226000 -395.1344 -395.1344 0.01197023 0.015587 0.0081596379 0.012164051 -395.1344 0 1226031 -395.1344 -395.1344 0.019448461 0.016900531 0.02195837 0.019486483 -395.1344 0 Loop time of 0.901836 on 1 procs for 511 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.134107573 -395.134396344 -395.134396344 Force two-norm initial, final = 0.229239 4.10989e-05 Force max component initial, final = 0.201075 2.63793e-05 Final line search alpha, max atom move = 1 2.63793e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75555 | 0.75555 | 0.75555 | 0.0 | 83.78 Neigh | 0.044107 | 0.044107 | 0.044107 | 0.0 | 4.89 Comm | 0.02889 | 0.02889 | 0.02889 | 0.0 | 3.20 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.04 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.06 Other | | 0.07233 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1226031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226031 -395.11262 -395.11262 24.593724 -22.211443 -2.5027162 98.49533 -395.11262 0 1226100 -395.11269 -395.11269 -4.4837356 -7.8853628 -2.9871576 -2.5786863 -395.11269 0 1226200 -395.11269 -395.11269 -0.030411957 0.10144591 0.27036868 -0.46305046 -395.11269 0 1226300 -395.11269 -395.11269 0.0451355 0.01998572 0.10662346 0.0087973237 -395.11269 0 1226400 -395.11269 -395.11269 -0.014076266 -0.013309648 -0.013626869 -0.015292282 -395.11269 0 1226500 -395.11269 -395.11269 -0.021945393 -0.0049673714 -0.034358167 -0.026510642 -395.11269 0 1226600 -395.11269 -395.11269 -0.0056125753 -0.0065509473 -0.0037263738 -0.0065604047 -395.11269 0 1226700 -395.11269 -395.11269 -0.00021765525 0.0018413809 0.00050965067 -0.0030039973 -395.11269 0 1226800 -395.11269 -395.11269 9.4794135e-06 -6.6589032e-05 0.00030170586 -0.00020667859 -395.11269 0 1226900 -395.11269 -395.11269 9.0683537e-08 -5.1115981e-08 2.0873399e-07 1.1443261e-07 -395.11269 0 1227000 -395.11269 -395.11269 1.3750934e-08 3.3094384e-08 -4.0370698e-09 1.2195486e-08 -395.11269 0 1227063 -395.11269 -395.11269 -3.0133437e-10 -1.3437366e-09 -1.892018e-09 2.3317515e-09 -395.11269 0 Loop time of 2.06797 on 1 procs for 1032 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112620865 -395.11269237 -395.11269237 Force two-norm initial, final = 0.122115 4.30847e-12 Force max component initial, final = 0.118329 2.80106e-12 Final line search alpha, max atom move = 1 2.80106e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8867 | 1.8867 | 1.8867 | 0.0 | 91.23 Neigh | 0.023104 | 0.023104 | 0.023104 | 0.0 | 1.12 Comm | 0.028266 | 0.028266 | 0.028266 | 0.0 | 1.37 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.05 Other | | 0.1287 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1227063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227063 -395.10954 -395.10954 -40.350533 -51.120749 -93.977127 24.046276 -395.10954 0 1227100 -395.1096 -395.1096 5.8522634 8.5977621 1.784008 7.1750201 -395.1096 0 1227200 -395.1096 -395.1096 0.16343883 0.48033242 0.31840332 -0.30841927 -395.1096 0 1227300 -395.1096 -395.1096 0.24550567 0.12344518 0.18085658 0.43221524 -395.1096 0 1227400 -395.1096 -395.1096 0.027696551 -0.069238671 -0.022491529 0.17481985 -395.1096 0 1227500 -395.1096 -395.1096 -0.091653898 -0.1647959 -0.042594321 -0.067571472 -395.1096 0 1227600 -395.1096 -395.1096 0.0086880376 0.0056725675 0.0074121984 0.012979347 -395.1096 0 1227641 -395.1096 -395.1096 -0.00030550601 -0.00070000497 -0.00019726089 -1.9252181e-05 -395.1096 0 Loop time of 1.1301 on 1 procs for 578 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.109539899 -395.109598762 -395.109598762 Force two-norm initial, final = 0.133754 1.05e-06 Force max component initial, final = 0.112906 8.40986e-07 Final line search alpha, max atom move = 1 8.40986e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96386 | 0.96386 | 0.96386 | 0.0 | 85.29 Neigh | 0.0062115 | 0.0062115 | 0.0062115 | 0.0 | 0.55 Comm | 0.029537 | 0.029537 | 0.029537 | 0.0 | 2.61 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.06 Other | | 0.1297 | | | 11.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1227641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227641 -395.12264 -395.12264 -115.77287 -102.12825 -177.22927 -67.961073 -395.12264 0 1227700 -395.12295 -395.12295 7.1277426 5.87518 9.6869283 5.8211195 -395.12295 0 1227800 -395.12296 -395.12296 0.43317286 0.74524003 0.79018913 -0.23591058 -395.12296 0 1227900 -395.12296 -395.12296 -0.28254542 -1.3042189 0.3577308 0.098851801 -395.12296 0 1228000 -395.12296 -395.12296 -0.059289955 -0.053193465 -0.071785775 -0.052890626 -395.12296 0 1228100 -395.12296 -395.12296 -0.014595339 -0.0075821705 -0.017719289 -0.018484557 -395.12296 0 1228200 -395.12296 -395.12296 -0.01918191 -0.023658826 -0.02421278 -0.0096741235 -395.12296 0 1228300 -395.12296 -395.12296 -0.0055416423 7.9894415e-05 -0.0057820724 -0.010922749 -395.12296 0 1228400 -395.12296 -395.12296 0.0003772726 0.0020566852 -0.0035531576 0.0026282902 -395.12296 0 1228500 -395.12296 -395.12296 3.4190905e-05 3.6398755e-05 9.1491342e-05 -2.5317383e-05 -395.12296 0 1228600 -395.12296 -395.12296 1.6990638e-06 2.9092181e-06 1.2783331e-06 9.0964013e-07 -395.12296 0 1228700 -395.12296 -395.12296 1.5002426e-07 8.5014256e-08 -4.0634625e-08 4.0569314e-07 -395.12296 0 1228800 -395.12296 -395.12296 -3.3631681e-10 -2.1132901e-10 -2.0782259e-09 1.2806044e-09 -395.12296 0 1228817 -395.12296 -395.12296 3.1657668e-09 -9.2108881e-10 1.6975392e-09 8.7208499e-09 -395.12296 0 Loop time of 1.35593 on 1 procs for 1176 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122635636 -395.122960569 -395.122960569 Force two-norm initial, final = 0.263847 1.09217e-11 Force max component initial, final = 0.212913 1.04746e-11 Final line search alpha, max atom move = 1 1.04746e-11 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1558 | 1.1558 | 1.1558 | 0.0 | 85.24 Neigh | 0.03319 | 0.03319 | 0.03319 | 0.0 | 2.45 Comm | 0.046301 | 0.046301 | 0.046301 | 0.0 | 3.41 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0011702 | 0.0011702 | 0.0011702 | 0.0 | 0.09 Other | | 0.1192 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1228817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228817 -395.1479 -395.1479 -202.17668 -181.83803 -239.26512 -185.4269 -395.1479 0 1228900 -395.1489 -395.1489 20.597984 28.669752 16.198046 16.926153 -395.1489 0 1229000 -395.14892 -395.14892 -0.75801931 -1.2941405 -0.35265079 -0.62726666 -395.14892 0 1229100 -395.14892 -395.14892 -1.2228024 0.2912263 -1.4842951 -2.4753385 -395.14892 0 1229200 -395.14892 -395.14892 -0.19976645 0.15422457 -0.48822806 -0.26529587 -395.14892 0 1229300 -395.14892 -395.14892 0.099113044 0.10630053 -0.047801655 0.23884026 -395.14892 0 1229400 -395.14892 -395.14892 0.26593183 0.35384466 0.15498273 0.28896808 -395.14892 0 1229500 -395.14892 -395.14892 0.10078376 0.061270636 0.18546294 0.055617706 -395.14892 0 1229600 -395.14892 -395.14892 -0.29750139 -0.28614973 -0.301369 -0.30498544 -395.14892 0 1229700 -395.14892 -395.14892 -0.031991673 -0.053072724 0.0096611055 -0.0525634 -395.14892 0 1229800 -395.14892 -395.14892 -0.014576197 0.016924995 -0.03896415 -0.021689435 -395.14892 0 1229900 -395.14892 -395.14892 0.0010933669 0.013608386 0.028378348 -0.038706633 -395.14892 0 1230000 -395.14892 -395.14892 -0.00083561033 -0.00096883863 -0.0010098283 -0.00052816407 -395.14892 0 1230100 -395.14892 -395.14892 -0.0011751225 0.0015992262 -0.0019206203 -0.0032039736 -395.14892 0 1230200 -395.14892 -395.14892 -0.00059668534 0.00081030968 -0.0010098024 -0.0015905633 -395.14892 0 1230300 -395.14892 -395.14892 8.7723095e-08 5.1982531e-09 1.7557651e-07 8.2394524e-08 -395.14892 0 1230400 -395.14892 -395.14892 9.6428658e-09 -1.1384908e-08 1.1035145e-08 2.927836e-08 -395.14892 0 1230492 -395.14892 -395.14892 -2.6003893e-09 -2.9992942e-09 -3.191475e-09 -1.6103988e-09 -395.14892 0 Loop time of 3.01108 on 1 procs for 1675 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.147898498 -395.14892345 -395.14892345 Force two-norm initial, final = 0.432447 5.7834e-12 Force max component initial, final = 0.287381 3.83235e-12 Final line search alpha, max atom move = 1 3.83235e-12 Iterations, force evaluations = 1675 3350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6387 | 2.6387 | 2.6387 | 0.0 | 87.63 Neigh | 0.029616 | 0.029616 | 0.029616 | 0.0 | 0.98 Comm | 0.09638 | 0.09638 | 0.09638 | 0.0 | 3.20 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.01 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.06 Other | | 0.2443 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1230492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230492 -395.18257 -395.18257 -278.91226 -260.61426 -265.30997 -310.81255 -395.18257 0 1230500 -395.18393 -395.18393 39.015896 40.494565 41.021978 35.531146 -395.18393 0 1230600 -395.18458 -395.18458 6.9886537 9.6979037 6.7139143 4.5541432 -395.18458 0 1230700 -395.18463 -395.18463 0.24969451 0.24906249 0.03921814 0.4608029 -395.18463 0 1230800 -395.18463 -395.18463 0.022229149 -0.24794171 0.11451255 0.20011661 -395.18463 0 1230900 -395.18463 -395.18463 -0.25967842 0.036996474 -0.16364363 -0.6523881 -395.18463 0 1231000 -395.18463 -395.18463 0.020184767 0.061009378 0.0060649383 -0.0065200152 -395.18463 0 1231100 -395.18463 -395.18463 0.021128799 0.024373085 0.019780522 0.01923279 -395.18463 0 1231200 -395.18463 -395.18463 0.0073661826 0.00244655 0.004179487 0.015472511 -395.18463 0 1231204 -395.18463 -395.18463 0.018977243 0.019595898 0.019707728 0.017628102 -395.18463 0 Loop time of 1.05344 on 1 procs for 712 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.182572844 -395.184626412 -395.184626412 Force two-norm initial, final = 0.594117 3.95837e-05 Force max component initial, final = 0.373189 2.36533e-05 Final line search alpha, max atom move = 1 2.36533e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86615 | 0.86615 | 0.86615 | 0.0 | 82.22 Neigh | 0.060833 | 0.060833 | 0.060833 | 0.0 | 5.77 Comm | 0.022068 | 0.022068 | 0.022068 | 0.0 | 2.09 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.0008173 | 0.0008173 | 0.0008173 | 0.0 | 0.08 Other | | 0.1034 | | | 9.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 70 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 : 1231204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231204 -395.22151 -395.22151 -239.07643 -202.34165 -256.02811 -258.85953 -395.22151 0 1231300 -395.22266 -395.22266 -0.90023457 -4.6479271 -1.5075799 3.4548033 -395.22266 0 1231400 -395.22268 -395.22268 0.065221586 -0.049180925 0.08629516 0.15855052 -395.22268 0 1231500 -395.22268 -395.22268 0.11971776 0.04191383 0.28704012 0.030199337 -395.22268 0 1231600 -395.22268 -395.22268 -0.12487434 -0.13766183 -0.072094719 -0.16486647 -395.22268 0 1231700 -395.22268 -395.22268 -0.04689278 -0.064464696 -0.010231951 -0.065981695 -395.22268 0 1231800 -395.22268 -395.22268 -0.010361347 -0.02374348 -0.0190745 0.011733938 -395.22268 0 1231900 -395.22268 -395.22268 -0.0041864836 -0.011454904 -0.0071939831 0.0060894365 -395.22268 0 1232000 -395.22268 -395.22268 0.0013337234 0.0063707705 -0.00077159848 -0.0015980019 -395.22268 0 1232100 -395.22268 -395.22268 0.0035913907 0.0045431699 0.003164044 0.0030669582 -395.22268 0 1232200 -395.22268 -395.22268 0.00012415128 -0.00027096688 0.00035378656 0.00028963415 -395.22268 0 1232300 -395.22268 -395.22268 2.3039162e-06 7.334202e-06 6.4317471e-06 -6.8542005e-06 -395.22268 0 1232400 -395.22268 -395.22268 -4.4463519e-10 5.0782062e-09 -2.6820395e-09 -3.7300723e-09 -395.22268 0 1232497 -395.22268 -395.22268 -1.1509087e-08 -6.3041906e-09 -2.342731e-08 -4.7957612e-09 -395.22268 0 Loop time of 1.53324 on 1 procs for 1293 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.221514955 -395.222682417 -395.222682417 Force two-norm initial, final = 0.508879 2.9904e-11 Force max component initial, final = 0.310669 2.81099e-11 Final line search alpha, max atom move = 1 2.81099e-11 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3014 | 1.3014 | 1.3014 | 0.0 | 84.88 Neigh | 0.065261 | 0.065261 | 0.065261 | 0.0 | 4.26 Comm | 0.036198 | 0.036198 | 0.036198 | 0.0 | 2.36 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.02 Modify | 0.0013447 | 0.0013447 | 0.0013447 | 0.0 | 0.09 Other | | 0.1288 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1232497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232497 -395.25156 -395.25156 -171.63416 -127.31715 -221.17504 -166.41029 -395.25156 0 1232500 -395.25161 -395.25161 -85.470991 -124.30474 -47.423142 -84.685091 -395.25161 0 1232600 -395.25201 -395.25201 -4.6425804 -0.25194106 -2.2095855 -11.466215 -395.25201 0 1232700 -395.25201 -395.25201 0.20430979 0.22026843 0.1814635 0.21119744 -395.25201 0 1232800 -395.25201 -395.25201 -0.06505866 -0.0080140461 -0.077516893 -0.10964504 -395.25201 0 1232900 -395.25201 -395.25201 0.099516588 0.1302751 -0.024319273 0.19259393 -395.25201 0 1233000 -395.25201 -395.25201 0.00069996403 -0.003322982 0.014335419 -0.0089125451 -395.25201 0 1233100 -395.25201 -395.25201 0.0001876993 0.00018034204 6.162194e-05 0.00032113394 -395.25201 0 1233200 -395.25201 -395.25201 6.130034e-08 1.0133749e-07 3.3670323e-07 -2.541397e-07 -395.25201 0 1233236 -395.25201 -395.25201 -6.7978205e-08 -6.9854394e-08 -7.5401185e-08 -5.8679036e-08 -395.25201 0 Loop time of 0.741022 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.251564706 -395.252011547 -395.252011547 Force two-norm initial, final = 0.370101 1.4353e-10 Force max component initial, final = 0.265351 9.04531e-11 Final line search alpha, max atom move = 1 9.04531e-11 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63449 | 0.63449 | 0.63449 | 0.0 | 85.62 Neigh | 0.021652 | 0.021652 | 0.021652 | 0.0 | 2.92 Comm | 0.020819 | 0.020819 | 0.020819 | 0.0 | 2.81 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.10 Other | | 0.06315 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1233236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233236 -395.26781 -395.26781 -106.16347 -47.989112 -163.18744 -107.31387 -395.26781 0 1233300 -395.26799 -395.26799 -0.38785719 -2.9031064 -0.49117288 2.2307077 -395.26799 0 1233400 -395.268 -395.268 -0.15794039 -0.66184879 0.20124105 -0.013213428 -395.268 0 1233500 -395.268 -395.268 -0.13830662 -0.019146193 -0.26876568 -0.12700798 -395.268 0 1233600 -395.268 -395.268 0.26070382 0.25480311 0.38620283 0.14110554 -395.268 0 1233700 -395.268 -395.268 -0.00096849141 -0.029843281 0.010975139 0.015962667 -395.268 0 1233750 -395.268 -395.268 -0.035245739 0.0088417393 -0.048148367 -0.06643059 -395.268 0 Loop time of 0.632842 on 1 procs for 514 steps with 116 atoms 79.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267806225 -395.267998581 -395.267998581 Force two-norm initial, final = 0.244 0.000103403 Force max component initial, final = 0.195734 7.9672e-05 Final line search alpha, max atom move = 1 7.9672e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54268 | 0.54268 | 0.54268 | 0.0 | 85.75 Neigh | 0.0072241 | 0.0072241 | 0.0072241 | 0.0 | 1.14 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 3.80 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.02 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.11 Other | | 0.0581 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1233750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233750 -395.26987 -395.26987 -19.814906 75.071431 -106.63338 -27.882771 -395.26987 0 1233800 -395.26991 -395.26991 0.86365399 -1.3980054 2.1425235 1.8464438 -395.26991 0 1233900 -395.26991 -395.26991 -1.7718514 -1.5500687 -2.6788789 -1.0866067 -395.26991 0 1234000 -395.26991 -395.26991 -0.16166693 -0.023812734 0.16554861 -0.62673667 -395.26991 0 1234100 -395.26991 -395.26991 0.035984484 -0.0087264128 0.029438533 0.087241332 -395.26991 0 1234152 -395.26991 -395.26991 -0.0084195925 -0.005964168 -0.0088476206 -0.010446989 -395.26991 0 Loop time of 0.511322 on 1 procs for 402 steps with 116 atoms 82.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.269865324 -395.269909945 -395.269909945 Force two-norm initial, final = 0.160535 1.99756e-05 Force max component initial, final = 0.12788 1.25285e-05 Final line search alpha, max atom move = 1 1.25285e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45976 | 0.45976 | 0.45976 | 0.0 | 89.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 2.35 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.09 Other | | 0.03904 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234152 -395.25652 -395.25652 99.218829 239.92206 -52.637771 110.3722 -395.25652 0 1234200 -395.25676 -395.25676 -2.6208963 1.199488 -6.7975332 -2.2646437 -395.25676 0 1234300 -395.25677 -395.25677 -0.98208079 -1.429024 -1.541618 0.024399699 -395.25677 0 1234400 -395.25677 -395.25677 -1.0039605 -2.7104905 -0.56405829 0.26266726 -395.25677 0 1234500 -395.25677 -395.25677 -0.38553486 0.12802702 -1.0137042 -0.27092738 -395.25677 0 1234600 -395.25677 -395.25677 0.26213662 0.56607198 0.073168184 0.14716968 -395.25677 0 1234700 -395.25677 -395.25677 -0.0067773923 -0.054065507 -0.023661979 0.057395309 -395.25677 0 1234800 -395.25677 -395.25677 -0.0012594443 -0.00098224081 -0.0040945609 0.0012984687 -395.25677 0 1234900 -395.25677 -395.25677 0.00064751416 7.568733e-05 0.0030571951 -0.00119034 -395.25677 0 1235000 -395.25677 -395.25677 -0.0006665276 -0.00080576091 -0.00056457888 -0.000629243 -395.25677 0 1235100 -395.25677 -395.25677 5.588949e-08 -1.7870862e-07 -4.50069e-06 4.8470671e-06 -395.25677 0 1235127 -395.25677 -395.25677 1.3648685e-05 1.5187669e-05 8.7946544e-06 1.6963731e-05 -395.25677 0 Loop time of 1.00957 on 1 procs for 975 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.256517086 -395.256767636 -395.256767636 Force two-norm initial, final = 0.325461 2.93535e-08 Force max component initial, final = 0.287718 2.03447e-08 Final line search alpha, max atom move = 1 2.03447e-08 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88858 | 0.88858 | 0.88858 | 0.0 | 88.02 Neigh | 0.014366 | 0.014366 | 0.014366 | 0.0 | 1.42 Comm | 0.026015 | 0.026015 | 0.026015 | 0.0 | 2.58 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.09 Other | | 0.07946 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1235127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235127 -395.22507 -395.22507 232.25451 412.60746 -1.6982288 285.8543 -395.22507 0 1235200 -395.22628 -395.22628 9.3484014 8.6966295 -7.6319162 26.980491 -395.22628 0 1235300 -395.22632 -395.22632 0.34987334 0.021795649 -0.70690281 1.7347272 -395.22632 0 1235400 -395.22632 -395.22632 0.037137227 0.082599761 -0.018535318 0.047347237 -395.22632 0 1235500 -395.22632 -395.22632 0.2011209 0.022319148 0.53485021 0.046193353 -395.22632 0 1235600 -395.22632 -395.22632 0.0016401894 -0.00010605597 1.5132551e-05 0.0050114917 -395.22632 0 1235700 -395.22632 -395.22632 0.00049906337 0.0029288493 -0.0032638257 0.0018321666 -395.22632 0 1235800 -395.22632 -395.22632 0.00063667934 0.0019870598 0.00096375088 -0.0010407727 -395.22632 0 1235900 -395.22632 -395.22632 0.0001018348 8.9740069e-05 7.0993926e-05 0.00014477042 -395.22632 0 1236000 -395.22632 -395.22632 -4.564646e-09 1.7969641e-07 -5.1099087e-08 -1.4229126e-07 -395.22632 0 1236065 -395.22632 -395.22632 7.7818422e-11 -1.0160229e-09 3.3939571e-09 -2.1444789e-09 -395.22632 0 Loop time of 1.11332 on 1 procs for 938 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.225065856 -395.226315643 -395.226315643 Force two-norm initial, final = 0.610365 2.1172e-11 Force max component initial, final = 0.494875 4.50869e-12 Final line search alpha, max atom move = 1 4.50869e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94601 | 0.94601 | 0.94601 | 0.0 | 84.97 Neigh | 0.03053 | 0.03053 | 0.03053 | 0.0 | 2.74 Comm | 0.02795 | 0.02795 | 0.02795 | 0.0 | 2.51 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.0011506 | 0.0011506 | 0.0011506 | 0.0 | 0.10 Other | | 0.1075 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1236065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236065 -395.17493 -395.17493 316.08348 486.72832 38.068799 423.45333 -395.17493 0 1236100 -395.1774 -395.1774 36.331089 3.9043882 75.02923 30.059649 -395.1774 0 1236200 -395.17753 -395.17753 -1.1102926 -0.31665097 -1.5125921 -1.5016348 -395.17753 0 1236300 -395.17753 -395.17753 0.040437078 -0.61180198 0.9695172 -0.23640398 -395.17753 0 1236400 -395.17753 -395.17753 -0.11238989 -0.96025679 -0.054580514 0.67766765 -395.17753 0 1236500 -395.17753 -395.17753 0.05081997 0.10794766 0.024730969 0.019781284 -395.17753 0 1236600 -395.17753 -395.17753 -0.039170359 0.011057666 -0.099634395 -0.028934349 -395.17753 0 1236700 -395.17753 -395.17753 -0.021065882 -0.050417942 -0.012919766 0.00014006059 -395.17753 0 1236800 -395.17753 -395.17753 -0.00021441093 0.0076985126 0.01235441 -0.020696156 -395.17753 0 1236872 -395.17753 -395.17753 -0.0010859132 -0.00037041075 0.00017839604 -0.0030657248 -395.17753 0 Loop time of 1.05696 on 1 procs for 807 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.174933564 -395.177533736 -395.177533736 Force two-norm initial, final = 0.78987 4.43387e-06 Force max component initial, final = 0.583957 3.67885e-06 Final line search alpha, max atom move = 1 3.67885e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8484 | 0.8484 | 0.8484 | 0.0 | 80.27 Neigh | 0.04908 | 0.04908 | 0.04908 | 0.0 | 4.64 Comm | 0.023848 | 0.023848 | 0.023848 | 0.0 | 2.26 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.09 Other | | 0.1346 | | | 12.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236872 -395.11072 -395.11072 316.35599 385.31636 68.687011 495.06461 -395.11072 0 1236900 -395.11432 -395.11432 -109.29631 -60.271531 -145.55216 -122.06524 -395.11432 0 1237000 -395.11461 -395.11461 -5.3867551 -5.267348 -3.8868758 -7.0060416 -395.11461 0 1237100 -395.11461 -395.11461 0.2367481 0.65532148 0.44569442 -0.39077159 -395.11461 0 1237200 -395.11461 -395.11461 0.032179599 -0.38045978 0.21746388 0.25953469 -395.11461 0 1237300 -395.11461 -395.11461 0.93548656 0.21191964 1.4203159 1.1742241 -395.11461 0 1237400 -395.11461 -395.11461 0.044726877 0.020334386 0.051902817 0.061943428 -395.11461 0 1237462 -395.11461 -395.11461 -0.0018790375 0.0056571665 -0.02037208 0.0090778014 -395.11461 0 Loop time of 0.775691 on 1 procs for 590 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110715209 -395.114609722 -395.114609722 Force two-norm initial, final = 0.778939 2.80606e-05 Force max component initial, final = 0.594224 2.44682e-05 Final line search alpha, max atom move = 1 2.44682e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62953 | 0.62953 | 0.62953 | 0.0 | 81.16 Neigh | 0.037355 | 0.037355 | 0.037355 | 0.0 | 4.82 Comm | 0.019001 | 0.019001 | 0.019001 | 0.0 | 2.45 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00064802 | 0.00064802 | 0.00064802 | 0.0 | 0.08 Other | | 0.08903 | | | 11.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 59 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 : 1237462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237462 -395.04161 -395.04161 282.98306 194.63836 108.01658 546.29424 -395.04161 0 1237500 -395.047 -395.047 -79.594884 -118.24279 -34.476392 -86.065472 -395.047 0 1237600 -395.04733 -395.04733 -2.0928025 -2.3351099 -2.4610195 -1.4822781 -395.04733 0 1237700 -395.04733 -395.04733 0.91072157 3.2063183 -0.065235139 -0.40891844 -395.04733 0 1237800 -395.04733 -395.04733 -0.43814616 -0.16012286 -0.32441102 -0.82990459 -395.04733 0 1237900 -395.04733 -395.04733 0.11819089 0.08391629 0.17287394 0.097782438 -395.04733 0 1238000 -395.04733 -395.04733 0.10391609 0.10117534 0.09713964 0.11343328 -395.04733 0 1238100 -395.04733 -395.04733 -0.0074840644 -0.010224943 -0.008037216 -0.0041900339 -395.04733 0 1238200 -395.04733 -395.04733 2.0617873e-05 -0.00046431953 -0.00069198938 0.0012181625 -395.04733 0 1238300 -395.04733 -395.04733 2.5822261e-05 1.9507435e-05 2.0413944e-05 3.7545404e-05 -395.04733 0 1238400 -395.04733 -395.04733 6.1936424e-07 -4.5981327e-06 6.7816348e-06 -3.2540934e-07 -395.04733 0 1238439 -395.04733 -395.04733 -1.9438234e-06 -5.8752671e-07 -1.0666464e-05 5.4225203e-06 -395.04733 0 Loop time of 1.05979 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.041606402 -395.04733025 -395.04733025 Force two-norm initial, final = 0.737964 1.44218e-08 Force max component initial, final = 0.656031 1.28162e-08 Final line search alpha, max atom move = 1 1.28162e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89354 | 0.89354 | 0.89354 | 0.0 | 84.31 Neigh | 0.044177 | 0.044177 | 0.044177 | 0.0 | 4.17 Comm | 0.030184 | 0.030184 | 0.030184 | 0.0 | 2.85 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.10 Other | | 0.09059 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1238439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238439 -394.97788 -394.97788 191.89775 -40.116802 124.88921 490.92085 -394.97788 0 1238500 -394.98308 -394.98308 -3.9560064 -0.47787677 -38.869311 27.479169 -394.98308 0 1238600 -394.98324 -394.98324 -3.6578637 -1.6863594 -2.8670029 -6.4202288 -394.98324 0 1238700 -394.98325 -394.98325 -0.90138923 -0.15750631 -1.4005908 -1.1460706 -394.98325 0 1238800 -394.98325 -394.98325 1.0055468 1.0099147 0.63850075 1.3682249 -394.98325 0 1238848 -394.98325 -394.98325 0.10904492 0.18046884 0.17982208 -0.033156173 -394.98325 0 Loop time of 0.781657 on 1 procs for 409 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.977876773 -394.983250872 -394.983250872 Force two-norm initial, final = 0.641927 0.000309289 Force max component initial, final = 0.589859 0.000217005 Final line search alpha, max atom move = 1 0.000217005 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60497 | 0.60497 | 0.60497 | 0.0 | 77.40 Neigh | 0.070697 | 0.070697 | 0.070697 | 0.0 | 9.04 Comm | 0.034147 | 0.034147 | 0.034147 | 0.0 | 4.37 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.05 Other | | 0.07133 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1238848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238848 -394.91778 -394.91778 68.02732 -234.84202 106.36419 332.5598 -394.91778 0 1238900 -394.92066 -394.92066 2.6033311 5.1686963 5.7432439 -3.101947 -394.92066 0 1239000 -394.92078 -394.92078 -2.5574926 -6.4854782 3.9443337 -5.1313333 -394.92078 0 1239100 -394.92078 -394.92078 -0.18631893 0.27962753 -0.53268269 -0.30590162 -394.92078 0 1239200 -394.92078 -394.92078 0.0041988201 -0.021087648 0.023438731 0.010245377 -394.92078 0 1239300 -394.92078 -394.92078 0.00090406574 -0.001067777 0.013664407 -0.0098844331 -394.92078 0 1239400 -394.92078 -394.92078 -4.213519e-05 -0.00030473674 7.8100394e-05 0.00010023078 -394.92078 0 1239500 -394.92078 -394.92078 7.9309335e-07 3.022405e-06 5.3898038e-08 -6.9702292e-07 -394.92078 0 1239565 -394.92078 -394.92078 7.2110279e-06 1.1927538e-05 3.3029142e-06 6.4026314e-06 -394.92078 0 Loop time of 0.952002 on 1 procs for 717 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.917778905 -394.920783916 -394.920783916 Force two-norm initial, final = 0.529206 1.70093e-08 Force max component initial, final = 0.399758 1.43473e-08 Final line search alpha, max atom move = 1 1.43473e-08 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82284 | 0.82284 | 0.82284 | 0.0 | 86.43 Neigh | 0.027287 | 0.027287 | 0.027287 | 0.0 | 2.87 Comm | 0.01914 | 0.01914 | 0.01914 | 0.0 | 2.01 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.07 Other | | 0.08192 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1239565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239565 -394.85713 -394.85713 59.630523 -206.026 90.182366 294.7352 -394.85713 0 1239600 -394.85959 -394.85959 -14.518378 1.4881695 -34.786678 -10.256625 -394.85959 0 1239700 -394.85972 -394.85972 9.2380531 -2.3659312 21.500115 8.5799755 -394.85972 0 1239800 -394.85973 -394.85973 0.77265131 -0.47479388 0.51365736 2.2790904 -394.85973 0 1239900 -394.85973 -394.85973 0.42413894 -0.19009656 1.0278911 0.43462225 -394.85973 0 1240000 -394.85973 -394.85973 0.067683311 0.02908656 0.072639061 0.10132431 -394.85973 0 1240100 -394.85973 -394.85973 -9.4973092e-05 -0.00011712324 -9.2624359e-05 -7.517168e-05 -394.85973 0 1240200 -394.85973 -394.85973 -1.1813755e-05 -3.5849595e-05 -8.6606648e-06 9.0689952e-06 -394.85973 0 1240300 -394.85973 -394.85973 2.0380732e-08 1.4698648e-07 -2.1487187e-07 1.2902759e-07 -394.85973 0 1240400 -394.85973 -394.85973 -6.7317717e-09 -5.1623144e-09 -9.7298556e-09 -5.3031451e-09 -394.85973 0 1240500 -394.85973 -394.85973 8.3988032e-11 7.4724998e-09 -3.8472638e-09 -3.373272e-09 -394.85973 0 1240563 -394.85973 -394.85973 3.7201205e-10 3.2457469e-09 -2.2123609e-09 8.2650164e-11 -394.85973 0 Loop time of 1.02082 on 1 procs for 998 steps with 116 atoms 91.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.857132213 -394.859726371 -394.859726371 Force two-norm initial, final = 0.469677 4.9112e-12 Force max component initial, final = 0.354361 3.9046e-12 Final line search alpha, max atom move = 1 3.9046e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88161 | 0.88161 | 0.88161 | 0.0 | 86.36 Neigh | 0.032777 | 0.032777 | 0.032777 | 0.0 | 3.21 Comm | 0.026974 | 0.026974 | 0.026974 | 0.0 | 2.64 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.09 Other | | 0.07835 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1240563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240563 -394.86386 -394.86386 -13.866664 -13.620939 28.460256 -56.43931 -394.86386 0 1240600 -394.86389 -394.86389 -3.0102613 -8.138303 2.6546921 -3.547173 -394.86389 0 1240700 -394.8639 -394.8639 -0.16160768 -0.12678978 -0.10832451 -0.24970874 -394.8639 0 1240800 -394.8639 -394.8639 -0.50597052 -0.62268211 -0.13462833 -0.76060111 -394.8639 0 1240900 -394.8639 -394.8639 -0.28956513 0.08481679 -0.66146339 -0.29204879 -394.8639 0 1241000 -394.8639 -394.8639 -0.12800358 -0.041343544 -0.21441197 -0.12825523 -394.8639 0 1241100 -394.8639 -394.8639 0.021570523 0.03411459 0.0061723061 0.024424674 -394.8639 0 1241200 -394.8639 -394.8639 0.0027060005 0.0032489697 0.0013950696 0.0034739623 -394.8639 0 1241300 -394.8639 -394.8639 0.00038727672 0.0010840213 -7.2617712e-06 8.5070616e-05 -394.8639 0 1241400 -394.8639 -394.8639 5.338694e-06 5.9736075e-06 4.9665999e-06 5.0758747e-06 -394.8639 0 1241500 -394.8639 -394.8639 1.9498427e-07 8.5379669e-08 2.845552e-07 2.1501795e-07 -394.8639 0 1241600 -394.8639 -394.8639 -2.2106608e-09 6.5358236e-09 -4.2909065e-09 -8.8768995e-09 -394.8639 0 1241636 -394.8639 -394.8639 -3.293692e-10 -2.978949e-10 -1.8919343e-10 -5.0101926e-10 -394.8639 0 Loop time of 1.07421 on 1 procs for 1073 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 = -394.863861561 -394.863897392 -394.863897392 Force two-norm initial, final = 0.078842 1.08503e-12 Force max component initial, final = 0.0678707 6.0252e-13 Final line search alpha, max atom move = 1 6.0252e-13 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94918 | 0.94918 | 0.94918 | 0.0 | 88.36 Neigh | 0.012183 | 0.012183 | 0.012183 | 0.0 | 1.13 Comm | 0.027555 | 0.027555 | 0.027555 | 0.0 | 2.57 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0010192 | 0.0010192 | 0.0010192 | 0.0 | 0.09 Other | | 0.08401 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1241636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241636 -394.80684 -394.80684 99.773321 -97.345296 75.206588 321.45867 -394.80684 0 1241700 -394.80961 -394.80961 -37.85522 0.89154994 -10.250677 -104.20653 -394.80961 0 1241800 -394.80969 -394.80969 -0.93451727 0.2878212 -3.910246 0.81887299 -394.80969 0 1241900 -394.80969 -394.80969 0.91845522 -0.33008836 1.3034917 1.7819623 -394.80969 0 1242000 -394.80969 -394.80969 0.067679035 0.076313898 0.082038571 0.044684636 -394.80969 0 1242100 -394.80969 -394.80969 0.073390597 0.060857586 0.050714646 0.10859956 -394.80969 0 1242167 -394.80969 -394.80969 -0.0075602368 -0.0087808712 -0.0030298934 -0.010869946 -394.80969 0 Loop time of 0.621063 on 1 procs for 531 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.806844974 -394.809694765 -394.809694765 Force two-norm initial, final = 0.441765 1.89399e-05 Force max component initial, final = 0.386555 1.30701e-05 Final line search alpha, max atom move = 1 1.30701e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51656 | 0.51656 | 0.51656 | 0.0 | 83.17 Neigh | 0.031962 | 0.031962 | 0.031962 | 0.0 | 5.15 Comm | 0.031347 | 0.031347 | 0.031347 | 0.0 | 5.05 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.02 Modify | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.09 Other | | 0.04052 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1242167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242167 -394.76136 -394.76136 129.83812 -26.54061 66.300372 349.75458 -394.76136 0 1242200 -394.76416 -394.76416 -3.607548 -11.707536 -2.1679179 3.0528097 -394.76416 0 1242300 -394.76433 -394.76433 -2.4802488 -0.87650482 -3.8188643 -2.7453772 -394.76433 0 1242400 -394.76433 -394.76433 -0.28073086 -0.16883443 -0.36193711 -0.31142104 -394.76433 0 1242500 -394.76433 -394.76433 -0.03980398 -0.003673807 -0.067865242 -0.04787289 -394.76433 0 1242600 -394.76433 -394.76433 -0.073748818 -0.052406895 -0.062556591 -0.10628297 -394.76433 0 1242700 -394.76433 -394.76433 0.0029339992 0.0033810342 0.00010233537 0.005318628 -394.76433 0 1242800 -394.76433 -394.76433 0.0092294278 0.010738337 0.0072306326 0.0097193133 -394.76433 0 1242900 -394.76433 -394.76433 -0.012360153 -0.00196766 -0.020248757 -0.014864042 -394.76433 0 1243000 -394.76433 -394.76433 -0.0010652129 -0.0013147277 -0.00019142843 -0.0016894826 -394.76433 0 1243100 -394.76433 -394.76433 -0.00022534258 4.3860911e-05 -0.00019402554 -0.00052586311 -394.76433 0 1243115 -394.76433 -394.76433 7.0413088e-05 0.00013561402 -5.6655825e-05 0.00013228107 -394.76433 0 Loop time of 1.01425 on 1 procs for 948 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.761357707 -394.764332726 -394.764332726 Force two-norm initial, final = 0.456518 4.86061e-07 Force max component initial, final = 0.42069 1.63191e-07 Final line search alpha, max atom move = 1 1.63191e-07 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8736 | 0.8736 | 0.8736 | 0.0 | 86.13 Neigh | 0.033648 | 0.033648 | 0.033648 | 0.0 | 3.32 Comm | 0.027229 | 0.027229 | 0.027229 | 0.0 | 2.68 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.09 Other | | 0.07863 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 76 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 : 1243115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243115 -394.7262 -394.7262 147.20999 18.501696 51.743675 371.38459 -394.7262 0 1243200 -394.72898 -394.72898 4.4023393 -1.1745452 8.4214611 5.960102 -394.72898 0 1243300 -394.72903 -394.72903 -0.2966432 -0.4153792 -0.19000807 -0.28454234 -394.72903 0 1243400 -394.72903 -394.72903 0.44138053 0.093783228 0.65033554 0.58002282 -394.72903 0 1243500 -394.72903 -394.72903 -0.22220046 -0.28698025 -0.15764944 -0.2219717 -394.72903 0 1243600 -394.72903 -394.72903 7.7284218e-05 -0.0048992474 -0.0032781114 0.0084092114 -394.72903 0 1243700 -394.72903 -394.72903 0.00038721498 0.00017389628 -0.0019516075 0.0029393561 -394.72903 0 1243800 -394.72903 -394.72903 4.6160195e-05 1.1258341e-05 4.8139643e-05 7.9082602e-05 -394.72903 0 1243900 -394.72903 -394.72903 7.7888208e-10 -4.325687e-10 1.1534778e-08 -8.7655635e-09 -394.72903 0 1243972 -394.72903 -394.72903 -6.5379657e-08 -6.8984786e-08 -5.3606507e-08 -7.3547679e-08 -394.72903 0 Loop time of 1.29053 on 1 procs for 857 steps with 116 atoms 68.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.726199943 -394.729031538 -394.729031538 Force two-norm initial, final = 0.475035 1.37608e-10 Force max component initial, final = 0.446842 8.84884e-11 Final line search alpha, max atom move = 1 8.84884e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1298 | 1.1298 | 1.1298 | 0.0 | 87.55 Neigh | 0.048528 | 0.048528 | 0.048528 | 0.0 | 3.76 Comm | 0.035996 | 0.035996 | 0.035996 | 0.0 | 2.79 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.07 Other | | 0.07506 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1243972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243972 -394.70136 -394.70136 149.62281 44.141931 30.519737 374.20677 -394.70136 0 1244000 -394.70346 -394.70346 29.955512 34.632667 6.9656966 48.268173 -394.70346 0 1244100 -394.70371 -394.70371 -0.34747491 -0.46576836 -0.20163448 -0.37502191 -394.70371 0 1244200 -394.70372 -394.70372 0.063345246 1.1903186 -1.5228815 0.52259868 -394.70372 0 1244300 -394.70372 -394.70372 0.73406086 -0.031746406 0.73767674 1.4962522 -394.70372 0 1244400 -394.70372 -394.70372 0.081030991 0.2879309 -0.010770017 -0.034067913 -394.70372 0 1244500 -394.70372 -394.70372 0.023601864 0.013469014 0.076317989 -0.018981411 -394.70372 0 1244600 -394.70372 -394.70372 0.018888435 0.016209307 0.027877334 0.012578663 -394.70372 0 1244700 -394.70372 -394.70372 0.00098675623 0.023737902 -0.012746699 -0.0080309337 -394.70372 0 1244800 -394.70372 -394.70372 0.0018094699 0.0012632465 0.0025453101 0.001619853 -394.70372 0 1244900 -394.70372 -394.70372 8.8707841e-05 0.00010213608 9.9171022e-05 6.481642e-05 -394.70372 0 1245000 -394.70372 -394.70372 4.0807654e-06 -2.2081662e-06 2.5755523e-05 -1.1305061e-05 -394.70372 0 1245065 -394.70372 -394.70372 -1.0699176e-06 -8.5183617e-07 -1.4151392e-06 -9.4277751e-07 -394.70372 0 Loop time of 1.35836 on 1 procs for 1093 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.701356282 -394.703721904 -394.703721904 Force two-norm initial, final = 0.473035 2.3205e-09 Force max component initial, final = 0.450383 1.70377e-09 Final line search alpha, max atom move = 1 1.70377e-09 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1523 | 1.1523 | 1.1523 | 0.0 | 84.83 Neigh | 0.059397 | 0.059397 | 0.059397 | 0.0 | 4.37 Comm | 0.031599 | 0.031599 | 0.031599 | 0.0 | 2.33 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.02 Modify | 0.0012295 | 0.0012295 | 0.0012295 | 0.0 | 0.09 Other | | 0.1136 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1245065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245065 -394.68562 -394.68562 130.29828 47.428406 4.7761117 338.69033 -394.68562 0 1245100 -394.6871 -394.6871 7.8449785 -23.871257 91.326508 -43.920315 -394.6871 0 1245200 -394.68724 -394.68724 -0.23829102 -0.84087901 0.11849556 0.0075103957 -394.68724 0 1245300 -394.68724 -394.68724 -0.93040245 -1.5334702 -1.3367834 0.079046265 -394.68724 0 1245400 -394.68724 -394.68724 -0.45578231 -1.06558 0.20748264 -0.5092496 -394.68724 0 1245500 -394.68724 -394.68724 -0.054832253 -0.0033534444 -0.10731452 -0.053828797 -394.68724 0 1245600 -394.68724 -394.68724 -0.0767058 -0.069502539 -0.04905648 -0.11155838 -394.68724 0 1245700 -394.68724 -394.68724 -0.037949797 -0.025552277 -0.077867463 -0.010429652 -394.68724 0 1245800 -394.68724 -394.68724 0.016039466 0.017548934 0.021681515 0.0088879484 -394.68724 0 1245900 -394.68724 -394.68724 -0.00015772269 -0.00020025565 -0.00017305651 -9.9855896e-05 -394.68724 0 1246000 -394.68724 -394.68724 -6.2558532e-07 -9.1941006e-07 -2.6707413e-07 -6.9027177e-07 -394.68724 0 1246100 -394.68724 -394.68724 1.6622379e-08 8.3038772e-09 1.8695976e-08 2.2867284e-08 -394.68724 0 1246200 -394.68724 -394.68724 -1.028391e-08 -1.1370909e-08 -1.1418122e-08 -8.0626992e-09 -394.68724 0 1246221 -394.68724 -394.68724 9.7326112e-10 7.27456e-10 1.3447192e-09 8.4760811e-10 -394.68724 0 Loop time of 1.97322 on 1 procs for 1156 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685617116 -394.687239368 -394.687239368 Force two-norm initial, final = 0.424537 2.22839e-12 Force max component initial, final = 0.407764 1.61948e-12 Final line search alpha, max atom move = 1 1.61948e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7098 | 1.7098 | 1.7098 | 0.0 | 86.65 Neigh | 0.050742 | 0.050742 | 0.050742 | 0.0 | 2.57 Comm | 0.047312 | 0.047312 | 0.047312 | 0.0 | 2.40 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0013449 | 0.0013449 | 0.0013449 | 0.0 | 0.07 Other | | 0.1638 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1246221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246221 -394.67675 -394.67675 89.304606 31.027876 -19.219557 256.1055 -394.67675 0 1246300 -394.67756 -394.67756 6.670444 6.8503078 6.963203 6.1978213 -394.67756 0 1246400 -394.67757 -394.67757 0.069938418 -0.069362651 0.46751669 -0.18833878 -394.67757 0 1246500 -394.67757 -394.67757 -0.014852185 -0.061376322 -0.0061027546 0.022922523 -394.67757 0 1246600 -394.67757 -394.67757 -0.0002587232 -0.0054831225 -0.01046976 0.015176713 -394.67757 0 1246700 -394.67757 -394.67757 -0.00047015581 0.00028307349 0.0034722098 -0.0051657507 -394.67757 0 1246800 -394.67757 -394.67757 -0.011317061 -0.010066696 -0.014144505 -0.0097399812 -394.67757 0 1246900 -394.67757 -394.67757 0.00019763363 0.00094157482 -4.1573709e-05 -0.00030710022 -394.67757 0 1247000 -394.67757 -394.67757 6.7283173e-06 4.08663e-05 -4.3973734e-05 2.3292386e-05 -394.67757 0 1247100 -394.67757 -394.67757 2.700769e-06 -2.0759729e-05 1.080744e-05 1.8054596e-05 -394.67757 0 1247200 -394.67757 -394.67757 1.5558191e-08 6.9916444e-09 1.2333912e-08 2.7349017e-08 -394.67757 0 1247251 -394.67757 -394.67757 2.2715036e-08 2.19593e-08 1.8234169e-08 2.7951639e-08 -394.67757 0 Loop time of 1.83772 on 1 procs for 1030 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.676745009 -394.677572584 -394.677572584 Force two-norm initial, final = 0.319756 5.04779e-11 Force max component initial, final = 0.308416 3.36583e-11 Final line search alpha, max atom move = 1 3.36583e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6112 | 1.6112 | 1.6112 | 0.0 | 87.67 Neigh | 0.053976 | 0.053976 | 0.053976 | 0.0 | 2.94 Comm | 0.029193 | 0.029193 | 0.029193 | 0.0 | 1.59 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010982 | 0.0010982 | 0.0010982 | 0.0 | 0.06 Other | | 0.142 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 78 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 : 1247251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247251 -394.67234 -394.67234 45.947982 18.951777 -32.942957 151.83512 -394.67234 0 1247300 -394.6726 -394.6726 7.4338671 18.961863 1.4652017 1.8745366 -394.6726 0 1247400 -394.67262 -394.67262 1.3744623 -0.70593651 1.9018996 2.9274237 -394.67262 0 1247500 -394.67262 -394.67262 0.58418875 1.0046319 0.58098102 0.1669533 -394.67262 0 1247600 -394.67262 -394.67262 0.28440525 0.3187799 0.035482934 0.49895292 -394.67262 0 1247700 -394.67262 -394.67262 -0.02919105 -0.07284719 0.038214777 -0.052940738 -394.67262 0 1247800 -394.67262 -394.67262 -0.040955912 0.010129678 -0.055288255 -0.077709158 -394.67262 0 1247900 -394.67262 -394.67262 -0.05359548 -0.07658172 -0.0050442001 -0.079160518 -394.67262 0 1248000 -394.67262 -394.67262 -0.0058302941 -0.020245998 0.017818246 -0.01506313 -394.67262 0 1248100 -394.67262 -394.67262 -0.0081782348 0.0001273247 -0.0089621944 -0.015699835 -394.67262 0 1248200 -394.67262 -394.67262 -0.00019288196 -0.00014091089 0.00021220788 -0.00064994286 -394.67262 0 1248300 -394.67262 -394.67262 -0.00013610283 -0.00011012005 0.00087559843 -0.0011737869 -394.67262 0 1248400 -394.67262 -394.67262 -1.9243175e-07 -2.6638591e-07 1.0453931e-06 -1.3563025e-06 -394.67262 0 1248500 -394.67262 -394.67262 -1.854931e-09 2.0922157e-09 -2.2849583e-09 -5.3720504e-09 -394.67262 0 1248600 -394.67262 -394.67262 -1.3951159e-09 -2.979368e-09 -6.7024106e-09 5.4964307e-09 -394.67262 0 1248604 -394.67262 -394.67262 -1.1009986e-08 -1.1573502e-08 -1.1983156e-08 -9.4732986e-09 -394.67262 0 Loop time of 2.00345 on 1 procs for 1353 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672337381 -394.672616674 -394.672616674 Force two-norm initial, final = 0.192961 2.33707e-11 Force max component initial, final = 0.18288 1.44356e-11 Final line search alpha, max atom move = 1 1.44356e-11 Iterations, force evaluations = 1353 2706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.718 | 1.718 | 1.718 | 0.0 | 85.75 Neigh | 0.022889 | 0.022889 | 0.022889 | 0.0 | 1.14 Comm | 0.049757 | 0.049757 | 0.049757 | 0.0 | 2.48 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.02 Modify | 0.001538 | 0.001538 | 0.001538 | 0.0 | 0.08 Other | | 0.211 | | | 10.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 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 : 1248604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248604 -394.67104 -394.67104 13.45413 25.370017 -34.303854 49.296228 -394.67104 0 1248700 -394.67108 -394.67108 1.1414979 2.2773475 -0.080039429 1.2271856 -394.67108 0 1248800 -394.67108 -394.67108 0.97036199 1.3888782 -0.14317308 1.6653808 -394.67108 0 1248900 -394.67108 -394.67108 0.45998581 -0.18433345 0.49428771 1.0700032 -394.67108 0 1249000 -394.67108 -394.67108 0.29521164 -0.30474096 0.55408854 0.63628733 -394.67108 0 1249100 -394.67108 -394.67108 0.020135989 -0.018865337 0.15566891 -0.076395609 -394.67108 0 1249200 -394.67108 -394.67108 -0.016433168 0.029624045 -0.059402578 -0.019520971 -394.67108 0 1249300 -394.67108 -394.67108 -0.0058416129 -0.0029637129 -0.015743832 0.0011827066 -394.67108 0 1249400 -394.67108 -394.67108 2.4293712e-06 5.2407695e-06 -3.8395598e-06 5.8869037e-06 -394.67108 0 1249500 -394.67108 -394.67108 1.7443983e-09 -2.8258991e-09 1.1734574e-08 -3.6754799e-09 -394.67108 0 1249600 -394.67108 -394.67108 1.2801262e-08 1.3850472e-08 1.0086701e-08 1.4466611e-08 -394.67108 0 1249700 -394.67108 -394.67108 1.3638824e-10 2.4448199e-09 -2.5583183e-09 5.226631e-10 -394.67108 0 1249777 -394.67108 -394.67108 -1.6457166e-09 -7.6019776e-10 -1.0714501e-09 -3.1055018e-09 -394.67108 0 Loop time of 1.85169 on 1 procs for 1173 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.671039674 -394.67107758 -394.67107758 Force two-norm initial, final = 0.0798326 4.22492e-12 Force max component initial, final = 0.0593808 3.74071e-12 Final line search alpha, max atom move = 1 3.74071e-12 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6879 | 1.6879 | 1.6879 | 0.0 | 91.16 Neigh | 0.00512 | 0.00512 | 0.00512 | 0.0 | 0.28 Comm | 0.04767 | 0.04767 | 0.04767 | 0.0 | 2.57 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.01 Modify | 0.0012083 | 0.0012083 | 0.0012083 | 0.0 | 0.07 Other | | 0.1095 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 1249777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249777 -394.67267 -394.67267 -12.24285 42.963736 -28.895976 -50.796309 -394.67267 0 1249800 -394.67271 -394.67271 10.123628 2.8434747 18.705146 8.8222643 -394.67271 0 1249900 -394.67272 -394.67272 0.45308104 1.4271737 -0.31389605 0.24596546 -394.67272 0 1250000 -394.67272 -394.67272 -0.32040926 0.22201961 -0.18410627 -0.99914111 -394.67272 0 1250100 -394.67272 -394.67272 0.0080564721 0.089656944 -0.046965024 -0.018522504 -394.67272 0 1250200 -394.67272 -394.67272 -0.0069037459 -0.0034815847 -0.00064280332 -0.01658685 -394.67272 0 1250300 -394.67272 -394.67272 -0.00028378947 -0.0013665259 -0.0028862572 0.0034014147 -394.67272 0 1250400 -394.67272 -394.67272 -0.00048131322 -0.0019645126 -0.0025471273 0.0030677002 -394.67272 0 1250500 -394.67272 -394.67272 -1.4295309e-05 -1.6744312e-05 2.4123778e-06 -2.8553993e-05 -394.67272 0 1250600 -394.67272 -394.67272 -1.8244197e-08 -1.6961872e-07 -1.1284977e-07 2.277359e-07 -394.67272 0 1250607 -394.67272 -394.67272 1.9228514e-08 -2.8422931e-07 1.9452654e-07 1.4738831e-07 -394.67272 0 Loop time of 0.929903 on 1 procs for 830 steps with 116 atoms 91.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.672672484 -394.672719583 -394.672719583 Force two-norm initial, final = 0.0888382 1.08223e-09 Force max component initial, final = 0.0611894 3.42348e-10 Final line search alpha, max atom move = 1 3.42348e-10 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81788 | 0.81788 | 0.81788 | 0.0 | 87.95 Neigh | 0.0057871 | 0.0057871 | 0.0057871 | 0.0 | 0.62 Comm | 0.022476 | 0.022476 | 0.022476 | 0.0 | 2.42 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.00089073 | 0.00089073 | 0.00089073 | 0.0 | 0.10 Other | | 0.08265 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15597 ave 15597 max 15597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15597 Ave neighs/atom = 134.457 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 : 1250607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250607 -394.678 -394.678 -47.733474 43.917186 -29.498008 -157.6196 -394.678 0 1250700 -394.67833 -394.67833 -2.5501935 -4.2058701 -0.94156146 -2.5031489 -394.67833 0 1250800 -394.67833 -394.67833 0.12942157 -0.0068246636 0.51433298 -0.11924362 -394.67833 0 1250900 -394.67833 -394.67833 -0.37330218 -0.11248219 -0.54618144 -0.46124289 -394.67833 0 1251000 -394.67833 -394.67833 0.10471577 0.039215062 0.16631328 0.10861896 -394.67833 0 1251100 -394.67833 -394.67833 -0.025195702 -0.030053838 0.0036144362 -0.049147705 -394.67833 0 1251200 -394.67833 -394.67833 -0.0060037966 -0.011576333 -0.0055539329 -0.00088112434 -394.67833 0 1251300 -394.67833 -394.67833 -0.0046924119 -0.010027646 5.8778407e-06 -0.0040554679 -394.67833 0 1251400 -394.67833 -394.67833 2.0343488e-06 -0.00057832219 -0.00038058662 0.00096501186 -394.67833 0 1251500 -394.67833 -394.67833 8.534356e-06 4.6263129e-06 4.6897186e-06 1.6287037e-05 -394.67833 0 1251600 -394.67833 -394.67833 8.2789819e-08 1.734793e-07 -3.8721437e-08 1.1361159e-07 -394.67833 0 1251697 -394.67833 -394.67833 1.1857221e-09 2.3199064e-09 -1.1120663e-09 2.3493262e-09 -394.67833 0 Loop time of 1.6096 on 1 procs for 1090 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.678004531 -394.678329501 -394.678329501 Force two-norm initial, final = 0.204668 4.40071e-12 Force max component initial, final = 0.189864 2.83013e-12 Final line search alpha, max atom move = 1 2.83013e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4249 | 1.4249 | 1.4249 | 0.0 | 88.53 Neigh | 0.015286 | 0.015286 | 0.015286 | 0.0 | 0.95 Comm | 0.029648 | 0.029648 | 0.029648 | 0.0 | 1.84 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.07 Other | | 0.1384 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15604 ave 15604 max 15604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15604 Ave neighs/atom = 134.517 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 : 1251697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251697 -394.68888 -394.68888 -96.5924 22.072675 -40.466295 -271.38358 -394.68888 0 1251700 -394.68894 -394.68894 46.747304 1.3839239 29.187864 109.67012 -394.68894 0 1251800 -394.68983 -394.68983 2.6690347 2.6718455 2.5674306 2.7678279 -394.68983 0 1251900 -394.68984 -394.68984 -2.4545548 -1.791905 -0.7679869 -4.8037724 -394.68984 0 1252000 -394.68984 -394.68984 0.5723972 -0.002035456 1.1200179 0.59920919 -394.68984 0 1252100 -394.68984 -394.68984 0.076633158 0.027891647 0.18802068 0.013987148 -394.68984 0 1252200 -394.68984 -394.68984 0.0074121805 0.0041109524 0.0031717377 0.014953851 -394.68984 0 1252300 -394.68984 -394.68984 0.0097725204 0.01674365 -0.0075378734 0.020111784 -394.68984 0 1252400 -394.68984 -394.68984 8.7500002e-05 -6.3040081e-05 -0.00011719215 0.00044273223 -394.68984 0 1252500 -394.68984 -394.68984 2.0416389e-06 4.8417798e-06 7.500814e-06 -6.2176773e-06 -394.68984 0 1252600 -394.68984 -394.68984 -1.0266573e-09 -1.3354041e-09 -1.2900038e-10 -1.6155674e-09 -394.68984 0 1252674 -394.68984 -394.68984 -6.77809e-10 -4.3956027e-10 -1.6075619e-09 1.3695158e-11 -394.68984 0 Loop time of 1.38188 on 1 procs for 977 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.68887567 -394.689841885 -394.689841885 Force two-norm initial, final = 0.339136 2.48084e-12 Force max component initial, final = 0.326868 1.93584e-12 Final line search alpha, max atom move = 1 1.93584e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.156 | 1.156 | 1.156 | 0.0 | 83.65 Neigh | 0.08076 | 0.08076 | 0.08076 | 0.0 | 5.84 Comm | 0.028229 | 0.028229 | 0.028229 | 0.0 | 2.04 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.07 Other | | 0.1157 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1252674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252674 -394.70827 -394.70827 -152.41557 -14.372873 -59.749725 -383.12411 -394.70827 0 1252700 -394.71 -394.71 13.386155 24.977743 12.427634 2.7530861 -394.71 0 1252800 -394.71026 -394.71026 -0.69978045 -0.25826018 -2.5004632 0.659382 -394.71026 0 1252900 -394.71027 -394.71027 0.85785528 0.4133224 2.5876548 -0.42741135 -394.71027 0 1253000 -394.71027 -394.71027 -0.058784745 -0.08788648 -0.022896451 -0.065571304 -394.71027 0 1253100 -394.71027 -394.71027 0.11687782 0.04368963 0.10077636 0.20616746 -394.71027 0 1253200 -394.71027 -394.71027 0.02460552 0.010614412 0.02305598 0.040146167 -394.71027 0 1253300 -394.71027 -394.71027 0.017094923 0.024001826 0.021691669 0.0055912739 -394.71027 0 1253400 -394.71027 -394.71027 -0.0012929138 -0.0025806564 -0.00090548513 -0.00039259989 -394.71027 0 1253486 -394.71027 -394.71027 -0.0039796992 -0.0025360832 -0.0049112427 -0.0044917716 -394.71027 0 Loop time of 1.58253 on 1 procs for 812 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708265897 -394.710272921 -394.710272921 Force two-norm initial, final = 0.478313 1.12904e-05 Force max component initial, final = 0.461362 5.91218e-06 Final line search alpha, max atom move = 1 5.91218e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3059 | 1.3059 | 1.3059 | 0.0 | 82.52 Neigh | 0.067844 | 0.067844 | 0.067844 | 0.0 | 4.29 Comm | 0.039771 | 0.039771 | 0.039771 | 0.0 | 2.51 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.05 Other | | 0.1681 | | | 10.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1253486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253486 -394.73991 -394.73991 -199.3336 -41.742733 -79.92261 -476.33547 -394.73991 0 1253500 -394.7424 -394.7424 -20.049215 -26.610741 -54.47321 20.936306 -394.7424 0 1253600 -394.7431 -394.7431 4.8177015 3.2804075 2.3002716 8.8724254 -394.7431 0 1253700 -394.74313 -394.74313 1.3386806 2.809727 -3.6745658 4.8808807 -394.74313 0 1253800 -394.74314 -394.74314 1.3448818 0.98400027 1.1164313 1.9342138 -394.74314 0 1253900 -394.74314 -394.74314 -0.0048428048 -0.0025073124 -0.013650186 0.0016290836 -394.74314 0 1254000 -394.74314 -394.74314 -0.0050344398 -0.0065039361 -0.0015970422 -0.0070023411 -394.74314 0 1254100 -394.74314 -394.74314 -0.0032731428 -0.0051157048 -0.004587572 -0.00011615158 -394.74314 0 1254105 -394.74314 -394.74314 0.0045710591 0.0032106911 0.0087461152 0.001756371 -394.74314 0 Loop time of 1.36303 on 1 procs for 619 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739913245 -394.743138103 -394.743138103 Force two-norm initial, final = 0.598232 1.16653e-05 Force max component initial, final = 0.573427 1.05242e-05 Final line search alpha, max atom move = 1 1.05242e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1265 | 1.1265 | 1.1265 | 0.0 | 82.65 Neigh | 0.071343 | 0.071343 | 0.071343 | 0.0 | 5.23 Comm | 0.035837 | 0.035837 | 0.035837 | 0.0 | 2.63 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.05 Other | | 0.1285 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1254105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254105 -394.78704 -394.78704 -224.18765 -44.334755 -93.782912 -534.44528 -394.78704 0 1254200 -394.79111 -394.79111 -2.1319076 -1.5532293 -2.8313396 -2.011154 -394.79111 0 1254300 -394.79117 -394.79117 -0.41804523 -0.45580224 -0.46562105 -0.33271238 -394.79117 0 1254400 -394.79117 -394.79117 0.18949484 0.050840691 0.27735739 0.24028645 -394.79117 0 1254500 -394.79117 -394.79117 -0.0016540002 0.035986798 -0.021899181 -0.019049617 -394.79117 0 1254600 -394.79117 -394.79117 -0.034643336 -0.075265408 0.0090694054 -0.037734007 -394.79117 0 1254700 -394.79117 -394.79117 -0.0068094091 -0.0016285735 -0.012925103 -0.0058745509 -394.79117 0 1254765 -394.79117 -394.79117 0.00013969249 0.0001939141 0.0001098781 0.00011528527 -394.79117 0 Loop time of 1.09025 on 1 procs for 660 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.787041166 -394.791173229 -394.791173229 Force two-norm initial, final = 0.67311 5.68092e-07 Force max component initial, final = 0.643117 2.33229e-07 Final line search alpha, max atom move = 1 2.33229e-07 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87676 | 0.87676 | 0.87676 | 0.0 | 80.42 Neigh | 0.035857 | 0.035857 | 0.035857 | 0.0 | 3.29 Comm | 0.048284 | 0.048284 | 0.048284 | 0.0 | 4.43 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.06 Other | | 0.1286 | | | 11.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1254765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254765 -394.85044 -394.85044 -219.60034 -12.746706 -97.976456 -548.07784 -394.85044 0 1254800 -394.85455 -394.85455 -18.047734 -20.328094 -22.332924 -11.482184 -394.85455 0 1254900 -394.8548 -394.8548 -6.5871941 1.2263068 -13.959394 -7.0284953 -394.8548 0 1255000 -394.85481 -394.85481 0.52729945 0.27087174 1.0614289 0.2495977 -394.85481 0 1255100 -394.85481 -394.85481 0.36802228 0.18011102 1.7618837 -0.83792789 -394.85481 0 1255200 -394.85481 -394.85481 -0.18627798 -0.30927116 0.027400082 -0.27696286 -394.85481 0 1255300 -394.85481 -394.85481 -0.058191296 -0.083121368 -0.021480291 -0.069972228 -394.85481 0 1255400 -394.85481 -394.85481 0.0024070242 0.039202221 -0.017638017 -0.014343131 -394.85481 0 1255500 -394.85481 -394.85481 0.001549179 0.004965812 -0.0010443082 0.00072603312 -394.85481 0 1255600 -394.85481 -394.85481 0.0023603708 0.0047744593 0.0025627477 -0.00025609466 -394.85481 0 1255700 -394.85481 -394.85481 0.00010136619 6.7971844e-05 9.3803088e-05 0.00014232363 -394.85481 0 1255800 -394.85481 -394.85481 1.7277199e-06 2.0218138e-06 3.0131967e-06 1.4814907e-07 -394.85481 0 1255900 -394.85481 -394.85481 4.5780196e-09 1.4754351e-08 7.7307718e-10 -1.7933693e-09 -394.85481 0 1256000 -394.85481 -394.85481 -1.9372987e-09 -2.2415771e-10 -3.1622101e-09 -2.4255282e-09 -394.85481 0 1256001 -394.85481 -394.85481 2.1276979e-09 2.3178536e-09 2.5099459e-09 1.5552941e-09 -394.85481 0 Loop time of 1.69389 on 1 procs for 1236 steps with 116 atoms 75.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.850443155 -394.854813253 -394.854813253 Force two-norm initial, final = 0.690419 6.1658e-12 Force max component initial, final = 0.659229 3.01771e-12 Final line search alpha, max atom move = 1 3.01771e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4963 | 1.4963 | 1.4963 | 0.0 | 88.34 Neigh | 0.041241 | 0.041241 | 0.041241 | 0.0 | 2.43 Comm | 0.034793 | 0.034793 | 0.034793 | 0.0 | 2.05 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.08 Other | | 0.1199 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 90 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 : 1256001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256001 -394.92762 -394.92762 -188.8196 58.786808 -97.196745 -528.04887 -394.92762 0 1256100 -394.93165 -394.93165 -0.16647853 0.032127454 1.2310274 -1.7625905 -394.93165 0 1256200 -394.93169 -394.93169 -1.2202348 -1.9339888 -0.74418913 -0.98252647 -394.93169 0 1256300 -394.93169 -394.93169 1.4378347 0.49580711 3.4715189 0.34617822 -394.93169 0 1256400 -394.93169 -394.93169 -0.20756492 0.061173552 -0.67957603 -0.0042922661 -394.93169 0 1256500 -394.93169 -394.93169 -0.0047713865 -0.0067787316 -0.0019661701 -0.0055692579 -394.93169 0 1256507 -394.93169 -394.93169 0.0040100731 0.0041583417 0.004254499 0.0036173787 -394.93169 0 Loop time of 0.700286 on 1 procs for 506 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.927621023 -394.931693783 -394.931693783 Force two-norm initial, final = 0.670993 1.16954e-05 Force max component initial, final = 0.634877 5.11369e-06 Final line search alpha, max atom move = 1 5.11369e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53261 | 0.53261 | 0.53261 | 0.0 | 76.06 Neigh | 0.10125 | 0.10125 | 0.10125 | 0.0 | 14.46 Comm | 0.016654 | 0.016654 | 0.016654 | 0.0 | 2.38 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.02 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.08 Other | | 0.04911 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1256507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256507 -395.01324 -395.01324 -140.84108 172.32916 -100.03212 -494.82027 -395.01324 0 1256600 -395.01689 -395.01689 -2.6841823 -0.48742403 -7.9315201 0.36639738 -395.01689 0 1256700 -395.01691 -395.01691 -0.46954092 -1.3856402 0.63751461 -0.66049717 -395.01691 0 1256800 -395.01691 -395.01691 0.21179095 0.36205031 0.26091006 0.012412464 -395.01691 0 1256900 -395.01691 -395.01691 -0.0029463759 0.025298361 -0.055826496 0.021689008 -395.01691 0 1257000 -395.01691 -395.01691 -0.013975496 -0.021187939 -0.003296303 -0.017442245 -395.01691 0 1257100 -395.01691 -395.01691 -0.00093064584 -0.0043064459 0.0011046875 0.00040982088 -395.01691 0 1257112 -395.01691 -395.01691 -0.00087709702 -0.0012111382 0.0025415053 -0.0039616582 -395.01691 0 Loop time of 0.680173 on 1 procs for 605 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 = -395.013236484 -395.016914614 -395.016914614 Force two-norm initial, final = 0.661679 7.58811e-06 Force max component initial, final = 0.594729 4.76287e-06 Final line search alpha, max atom move = 1 4.76287e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58015 | 0.58015 | 0.58015 | 0.0 | 85.30 Neigh | 0.02422 | 0.02422 | 0.02422 | 0.0 | 3.56 Comm | 0.018726 | 0.018726 | 0.018726 | 0.0 | 2.75 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.10 Other | | 0.05627 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1257112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257112 -395.10141 -395.10141 -149.33495 189.38088 -115.76221 -521.62352 -395.10141 0 1257200 -395.10565 -395.10565 9.6344848 -11.826603 32.782897 7.9471603 -395.10565 0 1257300 -395.10571 -395.10571 -0.88301761 -0.59721532 -0.4217049 -1.6301326 -395.10571 0 1257400 -395.10571 -395.10571 -0.10388327 0.032850441 -0.11632972 -0.22817052 -395.10571 0 1257500 -395.10571 -395.10571 0.036150905 0.024200124 0.046839761 0.037412829 -395.10571 0 1257600 -395.10571 -395.10571 -0.00018092458 0.00035561875 0.0024017712 -0.0033001636 -395.10571 0 1257700 -395.10571 -395.10571 -0.00014811474 -0.00031886511 0.00014084144 -0.00026632056 -395.10571 0 1257800 -395.10571 -395.10571 -0.00065649432 -0.00046020712 -0.00056868086 -0.00094059497 -395.10571 0 1257900 -395.10571 -395.10571 7.4156273e-09 1.3858064e-07 4.9974399e-08 -1.6630815e-07 -395.10571 0 1258000 -395.10571 -395.10571 -1.7968802e-09 9.7923997e-10 -1.6107386e-09 -4.759142e-09 -395.10571 0 1258063 -395.10571 -395.10571 -3.7289301e-09 -9.2427683e-09 -4.135461e-09 2.1914389e-09 -395.10571 0 Loop time of 1.33114 on 1 procs for 951 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101414153 -395.105714803 -395.105714803 Force two-norm initial, final = 0.703493 1.44119e-11 Force max component initial, final = 0.626796 1.10988e-11 Final line search alpha, max atom move = 1 1.10988e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 87.03 Neigh | 0.034286 | 0.034286 | 0.034286 | 0.0 | 2.58 Comm | 0.028438 | 0.028438 | 0.028438 | 0.0 | 2.14 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00102 | 0.00102 | 0.00102 | 0.0 | 0.08 Other | | 0.1087 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1258063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258063 -395.19124 -395.19124 -224.45549 15.647867 -121.00947 -568.00488 -395.19124 0 1258100 -395.19575 -395.19575 4.0339123 -10.236042 39.869105 -17.531325 -395.19575 0 1258200 -395.19597 -395.19597 -6.6260568 -2.7950825 -9.9190296 -7.1640584 -395.19597 0 1258300 -395.19598 -395.19598 -2.2228229 -2.5738534 -4.3791924 0.28457724 -395.19598 0 1258400 -395.19598 -395.19598 -0.065334743 -0.12090027 0.029315769 -0.10441973 -395.19598 0 1258500 -395.19598 -395.19598 -0.039817535 -0.029857639 -0.068640278 -0.020954687 -395.19598 0 1258600 -395.19598 -395.19598 -0.0035776547 0.0022170667 -0.007203333 -0.0057466978 -395.19598 0 1258700 -395.19598 -395.19598 -0.0089063794 -0.0094121332 -0.023791857 0.0064848523 -395.19598 0 1258800 -395.19598 -395.19598 0.0013432074 0.00073544435 0.00079875835 0.0024954194 -395.19598 0 1258900 -395.19598 -395.19598 -3.7500054e-05 -0.0003748416 0.00098373352 -0.00072139208 -395.19598 0 1259000 -395.19598 -395.19598 -5.5081437e-07 1.8184836e-05 -3.9734043e-05 1.9896764e-05 -395.19598 0 1259100 -395.19598 -395.19598 8.8561765e-07 -9.3636904e-06 -1.5383817e-06 1.3558925e-05 -395.19598 0 1259200 -395.19598 -395.19598 1.8621678e-09 -1.7561417e-09 7.8631159e-09 -5.2047085e-10 -395.19598 0 1259300 -395.19598 -395.19598 1.6075448e-09 7.0509002e-09 -5.7754805e-10 -1.6507176e-09 -395.19598 0 1259322 -395.19598 -395.19598 1.0886502e-09 2.6638217e-10 1.8716167e-09 1.1279519e-09 -395.19598 0 Loop time of 1.71496 on 1 procs for 1259 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.191240762 -395.195976008 -395.195976008 Force two-norm initial, final = 0.723799 3.2531e-12 Force max component initial, final = 0.682361 2.24779e-12 Final line search alpha, max atom move = 1 2.24779e-12 Iterations, force evaluations = 1259 2517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5181 | 1.5181 | 1.5181 | 0.0 | 88.52 Neigh | 0.038929 | 0.038929 | 0.038929 | 0.0 | 2.27 Comm | 0.034692 | 0.034692 | 0.034692 | 0.0 | 2.02 Output | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 0.02 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.07 Other | | 0.1217 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 79 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 : 1259322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259322 -395.27866 -395.27866 -308.8704 -212.65544 -120.41189 -593.54387 -395.27866 0 1259400 -395.28347 -395.28347 0.055337161 6.8508913 -3.3726569 -3.3122229 -395.28347 0 1259500 -395.28354 -395.28354 0.8443624 1.2185904 0.59788304 0.71661374 -395.28354 0 1259600 -395.28354 -395.28354 -0.54698569 -0.81448062 -0.43575275 -0.3907237 -395.28354 0 1259700 -395.28354 -395.28354 -0.068817322 0.010555675 -0.067599202 -0.14940844 -395.28354 0 1259800 -395.28354 -395.28354 -0.00011510278 -0.00070580215 0.0003132117 4.7282125e-05 -395.28354 0 1259900 -395.28354 -395.28354 -9.314599e-06 2.3155839e-05 -1.9168055e-05 -3.1931581e-05 -395.28354 0 1260000 -395.28354 -395.28354 -7.4542485e-06 -5.3297082e-06 -8.0829714e-06 -8.9500658e-06 -395.28354 0 1260100 -395.28354 -395.28354 -1.2974473e-09 -5.8529866e-09 -8.6367795e-09 1.0597424e-08 -395.28354 0 1260200 -395.28354 -395.28354 1.6727374e-09 5.2557835e-10 2.0856725e-09 2.4069613e-09 -395.28354 0 1260221 -395.28354 -395.28354 -1.0151399e-09 -7.4184898e-10 -9.0776684e-10 -1.3958039e-09 -395.28354 0 Loop time of 0.974628 on 1 procs for 899 steps with 116 atoms 88.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.278660214 -395.283544177 -395.283544177 Force two-norm initial, final = 0.796133 3.06587e-12 Force max component initial, final = 0.712818 1.67644e-12 Final line search alpha, max atom move = 1 1.67644e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82347 | 0.82347 | 0.82347 | 0.0 | 84.49 Neigh | 0.032686 | 0.032686 | 0.032686 | 0.0 | 3.35 Comm | 0.024002 | 0.024002 | 0.024002 | 0.0 | 2.46 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.09337 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 76 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 : 1260221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260221 -395.35792 -395.35792 -351.39325 -387.84172 -100.36169 -565.97635 -395.35792 0 1260300 -395.362 -395.362 3.0537765 -3.0128455 1.7829515 10.391223 -395.362 0 1260400 -395.36203 -395.36203 3.489696 -2.2220659 9.7849888 2.9061652 -395.36203 0 1260500 -395.36203 -395.36203 -0.077791479 0.13858746 0.067080407 -0.4390423 -395.36203 0 1260600 -395.36203 -395.36203 -0.0058493931 -0.019246071 -0.0017662662 0.0034641578 -395.36203 0 1260700 -395.36203 -395.36203 -0.0080906232 0.020298683 -0.01086815 -0.033702402 -395.36203 0 1260800 -395.36203 -395.36203 -0.0052958735 -0.014988153 0.0076969466 -0.0085964143 -395.36203 0 1260900 -395.36203 -395.36203 -0.003168647 0.010456313 -0.010199359 -0.0097628955 -395.36203 0 1261000 -395.36203 -395.36203 0.00076426785 0.0034953984 -0.0042548363 0.0030522415 -395.36203 0 1261100 -395.36203 -395.36203 1.6251064e-05 -1.9742068e-05 8.9350073e-05 -2.0854813e-05 -395.36203 0 1261200 -395.36203 -395.36203 2.6737194e-06 -1.2095104e-05 3.5047725e-06 1.6611489e-05 -395.36203 0 1261300 -395.36203 -395.36203 -2.446101e-06 -2.2906724e-06 -2.551882e-06 -2.4957486e-06 -395.36203 0 1261400 -395.36203 -395.36203 -1.1952588e-08 -4.417282e-09 -4.2229256e-08 1.0788773e-08 -395.36203 0 1261500 -395.36203 -395.36203 2.9572024e-10 6.1525562e-10 2.8456789e-10 -1.2662782e-11 -395.36203 0 1261579 -395.36203 -395.36203 4.2156555e-10 2.8847744e-10 -1.1429703e-10 1.0905162e-09 -395.36203 0 Loop time of 1.41835 on 1 procs for 1358 steps with 116 atoms 91.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.357918419 -395.362030811 -395.362030811 Force two-norm initial, final = 0.85303 1.57562e-12 Force max component initial, final = 0.679441 1.30911e-12 Final line search alpha, max atom move = 1 1.30911e-12 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2422 | 1.2422 | 1.2422 | 0.0 | 87.58 Neigh | 0.030456 | 0.030456 | 0.030456 | 0.0 | 2.15 Comm | 0.035882 | 0.035882 | 0.035882 | 0.0 | 2.53 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0013378 | 0.0013378 | 0.0013378 | 0.0 | 0.09 Other | | 0.1082 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1261579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261579 -395.42037 -395.42037 -323.84696 -445.36829 -60.965731 -465.20685 -395.42037 0 1261600 -395.42278 -395.42278 0.59718784 26.986676 1.5317106 -26.726823 -395.42278 0 1261700 -395.42304 -395.42304 -5.1015424 -3.145851 -6.6582911 -5.5004852 -395.42304 0 1261800 -395.42305 -395.42305 -0.36949415 0.68072189 -0.71030066 -1.0789037 -395.42305 0 1261900 -395.42305 -395.42305 0.015828013 0.018879799 0.014779681 0.01382456 -395.42305 0 1262000 -395.42305 -395.42305 0.0046780326 0.010874748 0.001439808 0.0017195416 -395.42305 0 1262058 -395.42305 -395.42305 0.041316827 0.043395532 0.043830747 0.036724202 -395.42305 0 Loop time of 0.622368 on 1 procs for 479 steps with 116 atoms 79.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.420373674 -395.423049272 -395.423049272 Force two-norm initial, final = 0.790249 9.72579e-05 Force max component initial, final = 0.558235 5.2562e-05 Final line search alpha, max atom move = 1 5.2562e-05 Iterations, force evaluations = 479 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51684 | 0.51684 | 0.51684 | 0.0 | 83.04 Neigh | 0.040083 | 0.040083 | 0.040083 | 0.0 | 6.44 Comm | 0.01421 | 0.01421 | 0.01421 | 0.0 | 2.28 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.08 Other | | 0.05067 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 85 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 : 1262058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262058 -395.46041 -395.46041 -232.34734 -371.20402 -14.940733 -310.89726 -395.46041 0 1262100 -395.46149 -395.46149 18.204324 10.662868 27.290923 16.659181 -395.46149 0 1262200 -395.46159 -395.46159 -0.20709164 1.9276842 1.1508493 -3.6998084 -395.46159 0 1262300 -395.46159 -395.46159 -0.39972386 -0.53070412 -0.53391718 -0.13455029 -395.46159 0 1262400 -395.46159 -395.46159 0.43931353 0.62813841 0.76612268 -0.076320515 -395.46159 0 1262500 -395.46159 -395.46159 0.19252644 0.15716762 0.049213279 0.37119843 -395.46159 0 1262600 -395.46159 -395.46159 0.027919185 -0.024073374 0.033070026 0.074760902 -395.46159 0 1262700 -395.46159 -395.46159 0.023645744 0.011932498 0.018794844 0.040209891 -395.46159 0 1262800 -395.46159 -395.46159 -0.012810427 0.024813321 -0.024537935 -0.038706668 -395.46159 0 1262900 -395.46159 -395.46159 -0.018160002 -0.021620015 -0.016601574 -0.016258415 -395.46159 0 1263000 -395.46159 -395.46159 -0.0037630928 -0.01078244 -0.0032833319 0.0027764932 -395.46159 0 1263100 -395.46159 -395.46159 -0.0067518049 -0.0076696677 -0.0073308543 -0.0052548927 -395.46159 0 1263200 -395.46159 -395.46159 5.525795e-06 -8.6704867e-05 0.00013019063 -2.6908375e-05 -395.46159 0 1263300 -395.46159 -395.46159 8.1121909e-07 6.3125789e-06 -6.0676247e-08 -3.8182454e-06 -395.46159 0 1263400 -395.46159 -395.46159 -2.0827554e-08 -3.3627853e-08 -3.6769836e-08 7.9150254e-09 -395.46159 0 1263500 -395.46159 -395.46159 -2.784009e-09 -1.4688444e-09 -3.526923e-08 2.8386047e-08 -395.46159 0 1263590 -395.46159 -395.46159 2.0107385e-09 1.7706729e-09 -2.5924296e-09 6.8539723e-09 -395.46159 0 Loop time of 1.94288 on 1 procs for 1532 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.460414351 -395.461593159 -395.461593159 Force two-norm initial, final = 0.58849 9.45107e-12 Force max component initial, final = 0.445263 8.22062e-12 Final line search alpha, max atom move = 1 8.22062e-12 Iterations, force evaluations = 1532 3064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7282 | 1.7282 | 1.7282 | 0.0 | 88.95 Neigh | 0.023463 | 0.023463 | 0.023463 | 0.0 | 1.21 Comm | 0.050215 | 0.050215 | 0.050215 | 0.0 | 2.58 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0014105 | 0.0014105 | 0.0014105 | 0.0 | 0.07 Other | | 0.1393 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1263590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263590 -395.47706 -395.47706 -90.381069 -201.76563 39.557493 -108.93507 -395.47706 0 1263600 -395.47719 -395.47719 21.23384 36.349926 3.4182219 23.933372 -395.47719 0 1263700 -395.47724 -395.47724 4.7456315 8.1681142 1.5391294 4.5296508 -395.47724 0 1263800 -395.47725 -395.47725 -0.79156258 0.46344842 -1.4155156 -1.4226205 -395.47725 0 1263900 -395.47725 -395.47725 2.1772722 2.140571 2.0805673 2.3106782 -395.47725 0 1264000 -395.47725 -395.47725 0.22518377 0.24275305 0.15943149 0.27336677 -395.47725 0 1264100 -395.47725 -395.47725 0.21239747 0.26936816 0.3526865 0.015137738 -395.47725 0 1264200 -395.47725 -395.47725 -8.3715892e-05 0.0061624914 0.0033372029 -0.0097508419 -395.47725 0 1264300 -395.47725 -395.47725 0.0010629845 0.00077381601 0.00068852738 0.0017266103 -395.47725 0 1264400 -395.47725 -395.47725 3.236752e-06 8.0930965e-06 -3.3987897e-06 5.0159492e-06 -395.47725 0 1264500 -395.47725 -395.47725 -2.7986107e-09 3.7092949e-08 2.5804452e-08 -7.1293233e-08 -395.47725 0 1264600 -395.47725 -395.47725 1.5213651e-08 1.0215576e-08 2.1598368e-08 1.3827008e-08 -395.47725 0 1264700 -395.47725 -395.47725 3.8607581e-09 2.7067105e-09 4.9991356e-09 3.8764283e-09 -395.47725 0 1264772 -395.47725 -395.47725 -4.5891831e-10 3.6210734e-10 7.3074765e-11 -1.811937e-09 -395.47725 0 Loop time of 1.62661 on 1 procs for 1182 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.477060163 -395.477246875 -395.477246875 Force two-norm initial, final = 0.280857 2.29253e-12 Force max component initial, final = 0.241949 2.17267e-12 Final line search alpha, max atom move = 1 2.17267e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4617 | 1.4617 | 1.4617 | 0.0 | 89.86 Neigh | 0.007704 | 0.007704 | 0.007704 | 0.0 | 0.47 Comm | 0.059551 | 0.059551 | 0.059551 | 0.0 | 3.66 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011575 | 0.0011575 | 0.0011575 | 0.0 | 0.07 Other | | 0.09628 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1264772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264772 -395.47137 -395.47137 59.745309 -12.033148 100.91245 90.356625 -395.47137 0 1264800 -395.47151 -395.47151 -4.138561 1.9786681 -10.364609 -4.029742 -395.47151 0 1264900 -395.47152 -395.47152 -0.004674093 -0.0049692304 0.053548739 -0.062601788 -395.47152 0 1265000 -395.47152 -395.47152 -1.0787419 -1.0897876 -1.7884227 -0.35801529 -395.47152 0 1265100 -395.47152 -395.47152 0.027261882 0.045118415 -0.060789988 0.097457218 -395.47152 0 1265200 -395.47152 -395.47152 0.058111 0.12433864 -0.25630001 0.30629437 -395.47152 0 1265300 -395.47152 -395.47152 -0.041082266 0.10052547 -0.049823761 -0.17394851 -395.47152 0 1265400 -395.47152 -395.47152 -0.094095731 0.14753157 -0.36927101 -0.060547754 -395.47152 0 1265500 -395.47152 -395.47152 -0.12048366 -0.11232766 -0.16286983 -0.086253491 -395.47152 0 1265600 -395.47152 -395.47152 -0.0047974079 -0.014926704 -0.0048048798 0.0053393596 -395.47152 0 1265700 -395.47152 -395.47152 0.017305996 -0.0028876862 0.021693741 0.033111934 -395.47152 0 1265800 -395.47152 -395.47152 0.0012455105 0.0019287519 0.0014165671 0.00039121248 -395.47152 0 1265892 -395.47152 -395.47152 -1.1320232e-07 1.1824745e-06 -1.8174293e-06 2.9534786e-07 -395.47152 0 Loop time of 1.41909 on 1 procs for 1120 steps with 116 atoms 81.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.471374226 -395.471520742 -395.471520742 Force two-norm initial, final = 0.166613 4.88817e-09 Force max component initial, final = 0.120996 2.17907e-09 Final line search alpha, max atom move = 1 2.17907e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1883 | 1.1883 | 1.1883 | 0.0 | 83.74 Neigh | 0.05827 | 0.05827 | 0.05827 | 0.0 | 4.11 Comm | 0.059502 | 0.059502 | 0.059502 | 0.0 | 4.19 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0012023 | 0.0012023 | 0.0012023 | 0.0 | 0.08 Other | | 0.1115 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1265892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265892 -395.44446 -395.44446 175.04444 126.04627 168.20615 230.8809 -395.44446 0 1265900 -395.44482 -395.44482 -3.0777093 14.236074 -6.2519134 -17.217289 -395.44482 0 1266000 -395.44499 -395.44499 -0.87645066 -3.7586576 4.0215247 -2.8922191 -395.44499 0 1266100 -395.44499 -395.44499 -0.15435895 0.28228498 0.048197633 -0.79355946 -395.44499 0 1266200 -395.44499 -395.44499 -0.52496606 -0.26287271 -0.39431028 -0.9177152 -395.44499 0 1266300 -395.44499 -395.44499 -0.16491757 -0.14836661 0.03087417 -0.37726028 -395.44499 0 1266400 -395.44499 -395.44499 -0.11235924 -0.47349091 -0.11456269 0.25097588 -395.44499 0 1266500 -395.44499 -395.44499 -0.0094943092 -0.019497812 0.025437019 -0.034422134 -395.44499 0 1266600 -395.44499 -395.44499 4.2118386e-05 0.0010126306 0.00061259366 -0.0014988691 -395.44499 0 1266700 -395.44499 -395.44499 -4.9044819e-07 -7.4613636e-06 -2.1346046e-06 8.1246236e-06 -395.44499 0 1266800 -395.44499 -395.44499 2.2658501e-08 -2.2588352e-07 3.9807803e-07 -1.04219e-07 -395.44499 0 1266900 -395.44499 -395.44499 1.1445885e-08 3.4420459e-08 -1.542109e-09 1.4593064e-09 -395.44499 0 1266973 -395.44499 -395.44499 1.2873183e-09 2.567725e-10 2.0924651e-09 1.5127173e-09 -395.44499 0 Loop time of 1.32816 on 1 procs for 1081 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.444462795 -395.444990596 -395.444990596 Force two-norm initial, final = 0.380023 3.2402e-12 Force max component initial, final = 0.276849 2.50942e-12 Final line search alpha, max atom move = 1 2.50942e-12 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 82.71 Neigh | 0.055978 | 0.055978 | 0.055978 | 0.0 | 4.21 Comm | 0.047541 | 0.047541 | 0.047541 | 0.0 | 3.58 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.02 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.09 Other | | 0.1248 | | | 9.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 61 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 : 1266973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266973 -395.3977 -395.3977 229.54787 168.2808 214.80444 305.55838 -395.3977 0 1267000 -395.39845 -395.39845 -56.749282 -73.226281 -74.042205 -22.979358 -395.39845 0 1267100 -395.39855 -395.39855 2.0395941 2.2892892 -2.4859997 6.3154927 -395.39855 0 1267200 -395.39855 -395.39855 0.93027385 1.134119 0.30265053 1.3540521 -395.39855 0 1267300 -395.39855 -395.39855 0.11905085 0.21129781 0.097657059 0.048197684 -395.39855 0 1267400 -395.39855 -395.39855 0.063826065 0.084803058 0.052718194 0.053956942 -395.39855 0 1267500 -395.39855 -395.39855 0.031913192 -0.0017676733 0.067035737 0.030471511 -395.39855 0 1267600 -395.39855 -395.39855 0.012830839 0.013173747 0.02320507 0.0021137012 -395.39855 0 1267700 -395.39855 -395.39855 0.030795912 0.012413293 0.057187442 0.022787002 -395.39855 0 1267800 -395.39855 -395.39855 0.005813507 0.0043995975 0.021943846 -0.0089029224 -395.39855 0 1267900 -395.39855 -395.39855 0.0013149179 0.0025697019 -0.0014698812 0.002844933 -395.39855 0 1268000 -395.39855 -395.39855 0.0010448383 0.0015172358 -0.002186783 0.0038040622 -395.39855 0 1268023 -395.39855 -395.39855 -0.0016279042 -0.0020188133 -0.0020225588 -0.0008423404 -395.39855 0 Loop time of 1.17152 on 1 procs for 1050 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.397703567 -395.398550825 -395.398550825 Force two-norm initial, final = 0.4979 4.10836e-06 Force max component initial, final = 0.36647 2.42621e-06 Final line search alpha, max atom move = 1 2.42621e-06 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 87.60 Neigh | 0.022779 | 0.022779 | 0.022779 | 0.0 | 1.94 Comm | 0.026737 | 0.026737 | 0.026737 | 0.0 | 2.28 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.0010107 | 0.0010107 | 0.0010107 | 0.0 | 0.09 Other | | 0.0945 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1268023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268023 -395.33633 -395.33633 261.91843 175.77957 229.09626 380.87947 -395.33633 0 1268100 -395.33779 -395.33779 -1.7362446 -57.170745 33.602664 18.359347 -395.33779 0 1268200 -395.33782 -395.33782 -1.5573047 -2.1982614 0.19322788 -2.6668805 -395.33782 0 1268300 -395.33782 -395.33782 0.018439922 -0.17088908 -0.038345004 0.26455385 -395.33782 0 1268400 -395.33782 -395.33782 0.74323342 0.027137802 0.61811504 1.5844474 -395.33782 0 1268500 -395.33782 -395.33782 0.001006856 -0.0090121878 -0.0093983022 0.021431058 -395.33782 0 1268600 -395.33782 -395.33782 0.0081702663 0.011598665 0.0067092825 0.0062028515 -395.33782 0 1268700 -395.33782 -395.33782 4.1853647e-05 7.6411534e-05 0.00011397062 -6.4821209e-05 -395.33782 0 1268800 -395.33782 -395.33782 6.4218084e-05 6.2469834e-05 6.0479658e-05 6.9704759e-05 -395.33782 0 1268900 -395.33782 -395.33782 -9.3578786e-08 -1.0454202e-07 -7.3666037e-08 -1.025283e-07 -395.33782 0 1268902 -395.33782 -395.33782 6.8912863e-09 1.7127101e-08 -4.9685033e-08 5.3231791e-08 -395.33782 0 Loop time of 1.04462 on 1 procs for 879 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.336332076 -395.337817164 -395.337817164 Force two-norm initial, final = 0.582774 1.00698e-10 Force max component initial, final = 0.45693 6.38658e-11 Final line search alpha, max atom move = 1 6.38658e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91161 | 0.91161 | 0.91161 | 0.0 | 87.27 Neigh | 0.027293 | 0.027293 | 0.027293 | 0.0 | 2.61 Comm | 0.023205 | 0.023205 | 0.023205 | 0.0 | 2.22 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.08 Other | | 0.08148 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1268902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268902 -395.27211 -395.27211 291.72522 197.86216 231.58248 445.73103 -395.27211 0 1269000 -395.27439 -395.27439 -4.420481 -7.6518075 -6.6453027 1.0356673 -395.27439 0 1269100 -395.27441 -395.27441 -0.42131556 -0.7766894 -1.9559256 1.4686684 -395.27441 0 1269200 -395.27441 -395.27441 0.14270263 -0.33810034 0.3297959 0.43641233 -395.27441 0 1269300 -395.27441 -395.27441 0.0064113671 -0.0016929437 0.037264585 -0.01633754 -395.27441 0 1269400 -395.27441 -395.27441 0.058132973 0.060481713 0.13559267 -0.021675467 -395.27441 0 1269500 -395.27441 -395.27441 0.0087246402 0.021452693 0.015678281 -0.010957054 -395.27441 0 1269600 -395.27441 -395.27441 0.00026674939 0.00074362648 -0.00030095011 0.0003575718 -395.27441 0 1269700 -395.27441 -395.27441 -6.9633621e-06 -6.622454e-06 -6.9048005e-06 -7.3628318e-06 -395.27441 0 1269800 -395.27441 -395.27441 2.382041e-08 4.0767861e-08 1.3688451e-08 1.7004918e-08 -395.27441 0 1269840 -395.27441 -395.27441 4.4903545e-09 2.8908033e-09 4.8815964e-09 5.6986637e-09 -395.27441 0 Loop time of 1.32707 on 1 procs for 938 steps with 116 atoms 69.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272112561 -395.274407601 -395.274407601 Force two-norm initial, final = 0.660388 1.04114e-11 Force max component initial, final = 0.534908 6.83934e-12 Final line search alpha, max atom move = 1 6.83934e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 79.47 Neigh | 0.16969 | 0.16969 | 0.16969 | 0.0 | 12.79 Comm | 0.026196 | 0.026196 | 0.026196 | 0.0 | 1.97 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.00090981 | 0.00090981 | 0.00090981 | 0.0 | 0.07 Other | | 0.07541 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 118 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269840 -395.21419 -395.21419 227.30746 122.57052 213.83531 345.51656 -395.21419 0 1269900 -395.2155 -395.2155 -4.4101136 -13.891467 -15.64314 16.304266 -395.2155 0 1270000 -395.21555 -395.21555 1.5570828 2.5399581 2.432491 -0.3012008 -395.21555 0 1270100 -395.21556 -395.21556 1.1024807 1.677526 2.3071782 -0.67726208 -395.21556 0 1270200 -395.21556 -395.21556 0.71306585 -1.8397448 0.3446258 3.6343165 -395.21556 0 1270300 -395.21556 -395.21556 0.0392029 0.054519182 0.067432679 -0.0043431599 -395.21556 0 1270400 -395.21556 -395.21556 -0.047737003 -0.10004027 -0.011147173 -0.032023563 -395.21556 0 1270500 -395.21556 -395.21556 -0.013147608 -0.0044176318 -0.01166643 -0.023358763 -395.21556 0 1270600 -395.21556 -395.21556 3.3691431e-05 6.0057343e-05 2.717718e-05 1.3839771e-05 -395.21556 0 1270700 -395.21556 -395.21556 -1.1196592e-06 -9.924568e-07 -1.2866218e-06 -1.0798989e-06 -395.21556 0 1270800 -395.21556 -395.21556 1.1109955e-07 1.0748956e-07 1.2816735e-07 9.7641744e-08 -395.21556 0 1270900 -395.21556 -395.21556 1.5309112e-08 -5.2150127e-09 2.2710275e-08 2.8432075e-08 -395.21556 0 1270925 -395.21556 -395.21556 1.4292281e-09 2.4351142e-09 -7.9088713e-10 2.6434574e-09 -395.21556 0 Loop time of 1.33124 on 1 procs for 1085 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.214188533 -395.215556342 -395.215556342 Force two-norm initial, final = 0.518438 5.01791e-12 Force max component initial, final = 0.414808 3.17385e-12 Final line search alpha, max atom move = 1 3.17385e-12 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.146 | 1.146 | 1.146 | 0.0 | 86.09 Neigh | 0.027824 | 0.027824 | 0.027824 | 0.0 | 2.09 Comm | 0.028918 | 0.028918 | 0.028918 | 0.0 | 2.17 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.02 Modify | 0.0011265 | 0.0011265 | 0.0011265 | 0.0 | 0.08 Other | | 0.1271 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1270925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270925 -395.16395 -395.16395 152.65341 48.62438 163.1381 246.19775 -395.16395 0 1271000 -395.1646 -395.1646 11.117034 6.61984 12.456195 14.275066 -395.1646 0 1271100 -395.16462 -395.16462 -0.10864983 -0.78770388 0.16609742 0.29565696 -395.16462 0 1271200 -395.16462 -395.16462 0.38459928 0.3302986 0.35354425 0.469955 -395.16462 0 1271300 -395.16462 -395.16462 0.01933037 0.046625738 -0.015007332 0.026372703 -395.16462 0 1271400 -395.16462 -395.16462 0.0086987199 0.0063205084 0.0066169402 0.013158711 -395.16462 0 1271500 -395.16462 -395.16462 0.0028405434 0.005959126 0.00071680267 0.0018457014 -395.16462 0 1271600 -395.16462 -395.16462 0.00028969011 0.00018523212 0.00038911733 0.00029472089 -395.16462 0 1271700 -395.16462 -395.16462 3.4602668e-06 5.4013277e-07 4.4775506e-06 5.3631171e-06 -395.16462 0 1271781 -395.16462 -395.16462 -2.8856857e-08 -3.6119301e-08 -1.1520066e-08 -3.8931205e-08 -395.16462 0 Loop time of 0.938985 on 1 procs for 856 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.163953752 -395.164617925 -395.164617925 Force two-norm initial, final = 0.364714 6.58532e-11 Force max component initial, final = 0.295667 4.67557e-11 Final line search alpha, max atom move = 1 4.67557e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82069 | 0.82069 | 0.82069 | 0.0 | 87.40 Neigh | 0.016232 | 0.016232 | 0.016232 | 0.0 | 1.73 Comm | 0.021265 | 0.021265 | 0.021265 | 0.0 | 2.26 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.08 Other | | 0.07988 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1271781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271781 -395.12628 -395.12628 89.122141 7.5029895 87.210243 172.65319 -395.12628 0 1271800 -395.1265 -395.1265 -5.9136005 2.3306515 -3.1797722 -16.891681 -395.1265 0 1271900 -395.12656 -395.12656 -0.34182108 0.034251191 0.76077307 -1.8204875 -395.12656 0 1272000 -395.12657 -395.12657 0.13570013 0.26203623 0.01760434 0.12745981 -395.12657 0 1272100 -395.12657 -395.12657 -0.10407481 -0.21590011 -0.15166975 0.055345439 -395.12657 0 1272200 -395.12657 -395.12657 -0.016287339 0.0018051334 -0.019773939 -0.030893211 -395.12657 0 1272300 -395.12657 -395.12657 -0.00056523467 -0.0011022896 -0.00083882029 0.00024540586 -395.12657 0 1272400 -395.12657 -395.12657 -0.00039939276 0.00076419861 -0.0013794909 -0.00058288596 -395.12657 0 1272500 -395.12657 -395.12657 -5.5228704e-06 -7.1143641e-06 -1.0990483e-05 1.5362357e-06 -395.12657 0 1272600 -395.12657 -395.12657 1.7478946e-08 1.6591752e-08 2.1466634e-08 1.4378453e-08 -395.12657 0 1272700 -395.12657 -395.12657 2.8594191e-09 1.2092927e-08 -5.7986317e-09 2.2839617e-09 -395.12657 0 1272719 -395.12657 -395.12657 -4.2488302e-10 -1.4023503e-09 -1.2319487e-09 1.3596499e-09 -395.12657 0 Loop time of 1.61521 on 1 procs for 938 steps with 116 atoms 57.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.126277873 -395.126565177 -395.126565177 Force two-norm initial, final = 0.235271 3.07598e-12 Force max component initial, final = 0.207394 1.68484e-12 Final line search alpha, max atom move = 1 1.68484e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4251 | 1.4251 | 1.4251 | 0.0 | 88.23 Neigh | 0.015306 | 0.015306 | 0.015306 | 0.0 | 0.95 Comm | 0.053201 | 0.053201 | 0.053201 | 0.0 | 3.29 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.06 Other | | 0.1204 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 39 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 : 1272719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272719 -395.10513 -395.10513 28.09169 -18.825062 -0.8506677 103.9508 -395.10513 0 1272800 -395.10521 -395.10521 -3.666685 -1.1212506 -6.0443938 -3.8344107 -395.10521 0 1272900 -395.10521 -395.10521 0.00080659478 -0.028719594 0.056731599 -0.02559222 -395.10521 0 1273000 -395.10521 -395.10521 0.0072084847 0.0048382986 0.028347538 -0.011560382 -395.10521 0 1273100 -395.10521 -395.10521 -0.044448657 -0.036372892 -0.034968041 -0.062005038 -395.10521 0 1273200 -395.10521 -395.10521 -0.00087232863 -0.0005128536 -0.0075537012 0.0054495689 -395.10521 0 1273300 -395.10521 -395.10521 0.0065261754 0.0059901546 0.013189261 0.00039911028 -395.10521 0 1273318 -395.10521 -395.10521 0.014559508 0.020619991 0.010017925 0.013040608 -395.10521 0 Loop time of 0.834804 on 1 procs for 599 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105134863 -395.105210388 -395.105210388 Force two-norm initial, final = 0.127737 3.4388e-05 Force max component initial, final = 0.124886 2.4775e-05 Final line search alpha, max atom move = 1 2.4775e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73314 | 0.73314 | 0.73314 | 0.0 | 87.82 Neigh | 0.013798 | 0.013798 | 0.013798 | 0.0 | 1.65 Comm | 0.0174 | 0.0174 | 0.0174 | 0.0 | 2.08 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.08 Other | | 0.06967 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1273318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273318 -395.10149 -395.10149 -36.547452 -48.495275 -89.956506 28.809426 -395.10149 0 1273400 -395.10155 -395.10155 -0.80032271 -0.35777169 -1.1179228 -0.9252736 -395.10155 0 1273500 -395.10155 -395.10155 0.082797407 0.27636017 0.13818712 -0.16615507 -395.10155 0 1273600 -395.10155 -395.10155 -0.0065148533 0.02537486 0.039046827 -0.083966247 -395.10155 0 1273700 -395.10155 -395.10155 0.050802533 0.056621589 0.0051671125 0.090618896 -395.10155 0 1273800 -395.10155 -395.10155 0.00017648328 -0.00093590922 0.00086309021 0.00060226885 -395.10155 0 1273900 -395.10155 -395.10155 -0.00052547639 0.00084202513 -0.0014860646 -0.00093238973 -395.10155 0 1274000 -395.10155 -395.10155 2.5361232e-05 -3.8944622e-05 5.5462619e-05 5.9565699e-05 -395.10155 0 1274100 -395.10155 -395.10155 4.4045542e-09 4.1507555e-09 -4.7765302e-09 1.3839437e-08 -395.10155 0 1274198 -395.10155 -395.10155 2.1663392e-09 -2.8466152e-09 3.1081716e-09 6.2374611e-09 -395.10155 0 Loop time of 1.03986 on 1 procs for 880 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10149369 -395.101550741 -395.101550741 Force two-norm initial, final = 0.12968 9.75126e-12 Force max component initial, final = 0.108079 7.49296e-12 Final line search alpha, max atom move = 1 7.49296e-12 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91812 | 0.91812 | 0.91812 | 0.0 | 88.29 Neigh | 0.0049765 | 0.0049765 | 0.0049765 | 0.0 | 0.48 Comm | 0.023718 | 0.023718 | 0.023718 | 0.0 | 2.28 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.09 Other | | 0.09199 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1274198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274198 -395.11335 -395.11335 -108.29957 -96.075448 -167.10745 -61.7158 -395.11335 0 1274200 -395.11337 -395.11337 -11.143352 -12.464678 7.0578187 -28.023197 -395.11337 0 1274300 -395.11364 -395.11364 -0.55100225 -0.57787178 -0.51995939 -0.55517558 -395.11364 0 1274400 -395.11364 -395.11364 0.03782274 -0.022815991 0.013930761 0.12235345 -395.11364 0 1274500 -395.11364 -395.11364 -0.13020041 -0.011366836 -0.14210305 -0.23713134 -395.11364 0 1274600 -395.11364 -395.11364 0.012760132 0.042454214 0.018940369 -0.023114187 -395.11364 0 1274700 -395.11364 -395.11364 0.00080091136 0.0032340995 -0.00036209443 -0.00046927103 -395.11364 0 1274800 -395.11364 -395.11364 0.00014107943 0.00061947194 -4.3114291e-05 -0.00015311936 -395.11364 0 1274900 -395.11364 -395.11364 7.515832e-06 2.1383697e-05 -3.5590244e-06 4.722823e-06 -395.11364 0 1275000 -395.11364 -395.11364 -9.2896345e-09 -2.4999277e-08 6.6356362e-09 -9.5052627e-09 -395.11364 0 1275100 -395.11364 -395.11364 1.247509e-08 1.1759968e-08 6.477574e-09 1.9187727e-08 -395.11364 0 1275177 -395.11364 -395.11364 3.8127749e-10 -1.552145e-11 1.2099379e-10 1.0383601e-09 -395.11364 0 Loop time of 1.10217 on 1 procs for 979 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113349726 -395.113642321 -395.113642321 Force two-norm initial, final = 0.248223 1.61133e-12 Force max component initial, final = 0.20076 1.24723e-12 Final line search alpha, max atom move = 1 1.24723e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96276 | 0.96276 | 0.96276 | 0.0 | 87.35 Neigh | 0.01349 | 0.01349 | 0.01349 | 0.0 | 1.22 Comm | 0.038881 | 0.038881 | 0.038881 | 0.0 | 3.53 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.09 Other | | 0.08584 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1275177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275177 -395.13709 -395.13709 -183.02583 -162.76395 -215.28407 -171.02949 -395.13709 0 1275200 -395.13788 -395.13788 3.0311299 3.0079902 18.389693 -12.304294 -395.13788 0 1275300 -395.13796 -395.13796 -1.0881607 -0.59473091 -2.5445324 -0.12521881 -395.13796 0 1275400 -395.13796 -395.13796 -0.67379353 -0.19168354 -1.2836473 -0.5460497 -395.13796 0 1275500 -395.13796 -395.13796 -1.1163859 -0.95015205 -0.51356947 -1.885436 -395.13796 0 1275600 -395.13796 -395.13796 0.26214583 0.16399702 0.59969587 0.022744593 -395.13796 0 1275700 -395.13796 -395.13796 -0.087792023 -0.22774328 0.030989283 -0.066622069 -395.13796 0 1275800 -395.13796 -395.13796 -0.0078715859 -0.0050015818 0.0061735712 -0.024786747 -395.13796 0 1275900 -395.13796 -395.13796 -0.0015361728 -0.0074650546 -0.0033473211 0.0062038572 -395.13796 0 1276000 -395.13796 -395.13796 -0.0048847898 -0.0059536433 -0.0051271488 -0.0035735772 -395.13796 0 1276100 -395.13796 -395.13796 -0.00034016381 -0.00050046726 -0.00078865946 0.00026863529 -395.13796 0 1276200 -395.13796 -395.13796 -0.00081678976 -0.001461279 0.0011122191 -0.0021013094 -395.13796 0 1276300 -395.13796 -395.13796 0.00024737489 0.00073116033 0.00064175195 -0.00063078762 -395.13796 0 1276400 -395.13796 -395.13796 1.7424336e-06 -4.4545616e-06 -3.456979e-06 1.3138842e-05 -395.13796 0 1276500 -395.13796 -395.13796 1.0579116e-07 8.6566938e-08 1.2909005e-07 1.0171651e-07 -395.13796 0 1276600 -395.13796 -395.13796 -2.1537433e-09 -1.5433067e-09 -3.5020211e-10 -4.5677212e-09 -395.13796 0 1276700 -395.13796 -395.13796 -5.1459442e-09 -4.8053636e-09 -7.0836161e-09 -3.5488531e-09 -395.13796 0 1276800 -395.13796 -395.13796 4.8729672e-09 3.8993855e-09 7.1306214e-09 3.5888946e-09 -395.13796 0 1276900 -395.13796 -395.13796 5.1247241e-09 -2.0190404e-09 5.912209e-09 1.1481004e-08 -395.13796 0 1276917 -395.13796 -395.13796 -2.4458918e-09 -2.0353074e-09 -1.8351589e-09 -3.467209e-09 -395.13796 0 Loop time of 2.29838 on 1 procs for 1740 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.137086146 -395.13796262 -395.13796262 Force two-norm initial, final = 0.39212 6.3479e-12 Force max component initial, final = 0.258592 4.16384e-12 Final line search alpha, max atom move = 1 4.16384e-12 Iterations, force evaluations = 1740 3480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0148 | 2.0148 | 2.0148 | 0.0 | 87.66 Neigh | 0.022779 | 0.022779 | 0.022779 | 0.0 | 0.99 Comm | 0.044757 | 0.044757 | 0.044757 | 0.0 | 1.95 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.02 Modify | 0.0017204 | 0.0017204 | 0.0017204 | 0.0 | 0.07 Other | | 0.214 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1276917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276917 -395.17026 -395.17026 -253.5332 -233.80231 -230.06098 -296.73629 -395.17026 0 1277000 -395.1721 -395.1721 -4.1189947 -16.051833 8.0577025 -4.3628531 -395.1721 0 1277100 -395.17214 -395.17214 -0.9107979 -0.84236399 -1.0102695 -0.87976015 -395.17214 0 1277200 -395.17214 -395.17214 -0.72549079 -1.0104914 -1.4414089 0.27542798 -395.17214 0 1277300 -395.17214 -395.17214 -0.27937318 0.52759156 -0.33973889 -1.0259722 -395.17214 0 1277400 -395.17214 -395.17214 0.20109152 0.01504881 0.36785639 0.22036937 -395.17214 0 1277500 -395.17214 -395.17214 0.06869377 0.012884856 0.071073799 0.12212265 -395.17214 0 1277600 -395.17214 -395.17214 -0.0048914439 0.0041702114 0.017423672 -0.036268215 -395.17214 0 1277700 -395.17214 -395.17214 -1.673169e-06 0.00047800555 -0.00062372475 0.00014069969 -395.17214 0 1277800 -395.17214 -395.17214 5.9238352e-05 -6.2024681e-05 0.00015589396 8.3845772e-05 -395.17214 0 1277900 -395.17214 -395.17214 9.3358546e-09 2.3366881e-08 -3.1422004e-08 3.6062687e-08 -395.17214 0 1278000 -395.17214 -395.17214 2.7174443e-09 3.7306704e-09 2.7410752e-09 1.6805873e-09 -395.17214 0 1278063 -395.17214 -395.17214 -1.290144e-08 -1.4583735e-08 -1.8856827e-08 -5.2637588e-09 -395.17214 0 Loop time of 1.22001 on 1 procs for 1146 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 = -395.170261235 -395.172136557 -395.172136557 Force two-norm initial, final = 0.543623 3.28652e-11 Force max component initial, final = 0.356321 2.26344e-11 Final line search alpha, max atom move = 1 2.26344e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0593 | 1.0593 | 1.0593 | 0.0 | 86.83 Neigh | 0.022224 | 0.022224 | 0.022224 | 0.0 | 1.82 Comm | 0.032639 | 0.032639 | 0.032639 | 0.0 | 2.68 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.10 Other | | 0.1044 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1278063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278063 -395.20887 -395.20887 -233.28372 -195.31428 -232.41816 -272.11874 -395.20887 0 1278100 -395.21006 -395.21006 8.5494991 11.402599 8.2242946 6.0216034 -395.21006 0 1278200 -395.21014 -395.21014 -0.5713168 5.9270627 -0.31877942 -7.3222337 -395.21014 0 1278300 -395.21014 -395.21014 -0.83927562 -1.116958 1.7736032 -3.174472 -395.21014 0 1278400 -395.21014 -395.21014 -0.44822081 -0.4056779 -0.33194828 -0.60703624 -395.21014 0 1278500 -395.21014 -395.21014 -0.34441597 -0.23519391 -0.2711154 -0.52693859 -395.21014 0 1278600 -395.21014 -395.21014 0.001271273 0.0036085928 -0.00030116172 0.0005063879 -395.21014 0 1278700 -395.21014 -395.21014 4.3509688e-05 0.00012112743 -0.003313606 0.0033230077 -395.21014 0 1278770 -395.21014 -395.21014 0.00010491336 -0.0013788194 0.00014032972 0.0015532297 -395.21014 0 Loop time of 0.740048 on 1 procs for 707 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 = -395.208869925 -395.210141507 -395.210141507 Force two-norm initial, final = 0.499663 2.73699e-06 Force max component initial, final = 0.326625 1.86404e-06 Final line search alpha, max atom move = 1 1.86404e-06 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62666 | 0.62666 | 0.62666 | 0.0 | 84.68 Neigh | 0.024453 | 0.024453 | 0.024453 | 0.0 | 3.30 Comm | 0.028602 | 0.028602 | 0.028602 | 0.0 | 3.86 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.10 Other | | 0.05945 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1278770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278770 -395.24006 -395.24006 -178.88379 -129.62946 -218.34487 -188.67706 -395.24006 0 1278800 -395.24058 -395.24058 0.91613134 11.481476 -20.828806 12.095724 -395.24058 0 1278900 -395.24061 -395.24061 -1.3974157 -0.45595282 0.50197575 -4.2382701 -395.24061 0 1279000 -395.24061 -395.24061 -0.30193987 0.34697904 -0.9837959 -0.26900277 -395.24061 0 1279100 -395.24061 -395.24061 0.25245272 0.70917958 0.023677641 0.024500935 -395.24061 0 1279200 -395.24061 -395.24061 -0.067901487 -0.16882632 -0.23620568 0.20132754 -395.24061 0 1279300 -395.24061 -395.24061 -0.073990454 -0.10265741 -0.18138069 0.062066745 -395.24061 0 1279400 -395.24061 -395.24061 -0.025875877 -0.025527786 -0.022937014 -0.029162832 -395.24061 0 1279500 -395.24061 -395.24061 -0.0010531409 -0.011355406 8.9929868e-05 0.0081060535 -395.24061 0 1279600 -395.24061 -395.24061 -1.1878498e-05 1.6229303e-05 -1.1226074e-05 -4.0638723e-05 -395.24061 0 1279700 -395.24061 -395.24061 -2.8995558e-07 -2.2919601e-07 -3.4287571e-07 -2.9779502e-07 -395.24061 0 1279800 -395.24061 -395.24061 7.9998772e-09 7.307176e-09 7.9733373e-09 8.7191183e-09 -395.24061 0 1279834 -395.24061 -395.24061 -2.4626731e-09 -2.0961074e-10 7.3784135e-10 -7.9162499e-09 -395.24061 0 Loop time of 1.54679 on 1 procs for 1064 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240057006 -395.240613962 -395.240613962 Force two-norm initial, final = 0.385458 9.85373e-12 Force max component initial, final = 0.261992 9.49729e-12 Final line search alpha, max atom move = 1 9.49729e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.318 | 1.318 | 1.318 | 0.0 | 85.21 Neigh | 0.021303 | 0.021303 | 0.021303 | 0.0 | 1.38 Comm | 0.063864 | 0.063864 | 0.063864 | 0.0 | 4.13 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.07 Other | | 0.1424 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 50 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 : 1279834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279834 -395.25744 -395.25744 -119.84565 -53.52533 -171.51782 -134.49382 -395.25744 0 1279900 -395.25772 -395.25772 0.34493709 -1.8718133 1.2683349 1.6382896 -395.25772 0 1280000 -395.25773 -395.25773 -0.48137263 -0.4467792 -0.37543056 -0.62190814 -395.25773 0 1280100 -395.25773 -395.25773 0.2097686 -0.34807425 0.28386026 0.69351978 -395.25773 0 1280200 -395.25773 -395.25773 -0.011377777 0.0073366889 -0.0080726987 -0.033397321 -395.25773 0 1280300 -395.25773 -395.25773 0.080864466 0.11126015 0.097127552 0.034205696 -395.25773 0 1280400 -395.25773 -395.25773 0.0036496925 -0.013199389 -0.018596581 0.042745048 -395.25773 0 1280446 -395.25773 -395.25773 0.0010574107 0.00018000421 0.0011718037 0.0018204241 -395.25773 0 Loop time of 1.23794 on 1 procs for 612 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257441442 -395.257731855 -395.257731855 Force two-norm initial, final = 0.273275 5.00367e-06 Force max component initial, final = 0.205753 2.1836e-06 Final line search alpha, max atom move = 1 2.1836e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0032 | 1.0032 | 1.0032 | 0.0 | 81.04 Neigh | 0.02817 | 0.02817 | 0.02817 | 0.0 | 2.28 Comm | 0.072796 | 0.072796 | 0.072796 | 0.0 | 5.88 Output | 0.00011945 | 0.00011945 | 0.00011945 | 0.0 | 0.01 Modify | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.05 Other | | 0.133 | | | 10.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 28 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 : 1280446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280446 -395.26036 -395.26036 -35.645475 69.817757 -117.98728 -58.7669 -395.26036 0 1280500 -395.26044 -395.26044 3.3547835 3.8623837 4.4468199 1.7551469 -395.26044 0 1280600 -395.26044 -395.26044 0.29469669 -0.46760921 0.040773818 1.3109255 -395.26044 0 1280700 -395.26045 -395.26045 0.10476305 0.12729477 0.054948008 0.13204639 -395.26045 0 1280800 -395.26045 -395.26045 0.22802252 0.38385573 0.10408494 0.1961269 -395.26045 0 1280900 -395.26045 -395.26045 0.058862625 0.074124559 0.040375277 0.062088039 -395.26045 0 1281000 -395.26045 -395.26045 0.0017476937 -0.00012328543 0.0047090022 0.00065736429 -395.26045 0 1281100 -395.26045 -395.26045 0.0037462732 -0.0014926481 0.0087943424 0.0039371252 -395.26045 0 1281200 -395.26045 -395.26045 -0.00016512234 0.00023854101 -0.00059418799 -0.00013972003 -395.26045 0 1281300 -395.26045 -395.26045 -0.00011519057 -5.1113279e-05 -0.00033780603 4.33476e-05 -395.26045 0 1281400 -395.26045 -395.26045 -0.00010090492 -0.00013094961 -3.6287704e-05 -0.00013547745 -395.26045 0 1281500 -395.26045 -395.26045 -3.9047744e-07 -4.3311601e-06 -1.3621666e-05 1.6781393e-05 -395.26045 0 1281600 -395.26045 -395.26045 -2.0451567e-07 -1.5726275e-07 -2.5571631e-07 -2.0056794e-07 -395.26045 0 1281700 -395.26045 -395.26045 -2.0262041e-09 -4.3505098e-09 -5.3812211e-09 3.6531186e-09 -395.26045 0 1281800 -395.26045 -395.26045 -9.0462729e-09 -1.0404536e-08 -1.2694266e-08 -4.0400165e-09 -395.26045 0 1281890 -395.26045 -395.26045 2.2772568e-09 3.1898871e-09 1.9535346e-09 1.6883486e-09 -395.26045 0 Loop time of 1.94223 on 1 procs for 1444 steps with 116 atoms 76.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.260358876 -395.26044524 -395.26044524 Force two-norm initial, final = 0.180358 5.11288e-12 Force max component initial, final = 0.141514 3.82511e-12 Final line search alpha, max atom move = 1 3.82511e-12 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6827 | 1.6827 | 1.6827 | 0.0 | 86.64 Neigh | 0.0040302 | 0.0040302 | 0.0040302 | 0.0 | 0.21 Comm | 0.056877 | 0.056877 | 0.056877 | 0.0 | 2.93 Output | 0.00030446 | 0.00030446 | 0.00030446 | 0.0 | 0.02 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.08 Other | | 0.1967 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1281890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281890 -395.2477 -395.2477 79.814873 231.36526 -70.353596 78.432954 -395.2477 0 1281900 -395.24782 -395.24782 9.0388027 1.1153054 12.431599 13.569504 -395.24782 0 1282000 -395.24786 -395.24786 -1.4781009 -1.0963832 -1.5445952 -1.7933243 -395.24786 0 1282100 -395.24787 -395.24787 -0.38837346 -0.68584906 0.13107743 -0.61034877 -395.24787 0 1282200 -395.24787 -395.24787 -0.11203206 -0.20144078 -0.24514833 0.11049292 -395.24787 0 1282260 -395.24787 -395.24787 -0.032228972 0.00019889615 0.010487066 -0.10737288 -395.24787 0 Loop time of 0.592309 on 1 procs for 370 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.247697943 -395.247865851 -395.247865851 Force two-norm initial, final = 0.30647 0.000135306 Force max component initial, final = 0.277483 0.000128785 Final line search alpha, max atom move = 1 0.000128785 Iterations, force evaluations = 370 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50567 | 0.50567 | 0.50567 | 0.0 | 85.37 Neigh | 0.010743 | 0.010743 | 0.010743 | 0.0 | 1.81 Comm | 0.011059 | 0.011059 | 0.011059 | 0.0 | 1.87 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.07 Other | | 0.06431 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1282260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282260 -395.21694 -395.21694 212.15407 395.70374 -20.665783 261.42427 -395.21694 0 1282300 -395.21796 -395.21796 13.087847 23.934552 3.4641255 11.864864 -395.21796 0 1282400 -395.21804 -395.21804 -1.3489156 -1.7987512 -2.7136702 0.46567454 -395.21804 0 1282500 -395.21804 -395.21804 -1.1858957 -1.4742266 -1.4213303 -0.66213024 -395.21804 0 1282600 -395.21804 -395.21804 -0.28038003 -0.31963578 -0.32393913 -0.19756519 -395.21804 0 1282700 -395.21804 -395.21804 0.095382555 0.04061394 0.083178007 0.16235572 -395.21804 0 1282800 -395.21804 -395.21804 -0.027986354 -0.01989984 -0.022137496 -0.041921724 -395.21804 0 1282900 -395.21804 -395.21804 -0.0046055743 -0.0005657207 -0.0062727401 -0.0069782621 -395.21804 0 1283000 -395.21804 -395.21804 -0.047769282 -0.043018036 -0.03715452 -0.06313529 -395.21804 0 1283100 -395.21804 -395.21804 -0.001946096 -0.0023761617 -0.0011099352 -0.0023521912 -395.21804 0 1283200 -395.21804 -395.21804 -0.00037332807 -0.00080841784 -0.00015168072 -0.00015988564 -395.21804 0 1283300 -395.21804 -395.21804 0.00021516593 -3.9221888e-06 0.00039429822 0.00025512177 -395.21804 0 1283400 -395.21804 -395.21804 -7.8661919e-08 1.3643661e-06 -2.5875709e-07 -1.3415948e-06 -395.21804 0 1283500 -395.21804 -395.21804 -2.3602744e-08 -3.5835842e-09 -3.3991699e-08 -3.3232947e-08 -395.21804 0 1283600 -395.21804 -395.21804 2.0466285e-09 -5.2499977e-09 1.9442778e-09 9.4456054e-09 -395.21804 0 1283632 -395.21804 -395.21804 -1.6976098e-09 -1.9642668e-09 -6.0581741e-10 -2.5227452e-09 -395.21804 0 Loop time of 1.44637 on 1 procs for 1372 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 = -395.216939553 -395.218038145 -395.218038145 Force two-norm initial, final = 0.576891 4.42647e-12 Force max component initial, final = 0.474632 3.02632e-12 Final line search alpha, max atom move = 1 3.02632e-12 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 85.91 Neigh | 0.025289 | 0.025289 | 0.025289 | 0.0 | 1.75 Comm | 0.038061 | 0.038061 | 0.038061 | 0.0 | 2.63 Output | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.02 Modify | 0.0014355 | 0.0014355 | 0.0014355 | 0.0 | 0.10 Other | | 0.1388 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1283632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283632 -395.16858 -395.16858 300.75991 462.16673 26.313305 413.79969 -395.16858 0 1283700 -395.17112 -395.17112 2.925433 10.864655 -30.453629 28.365273 -395.17112 0 1283800 -395.17119 -395.17119 0.61280932 0.45466602 0.84600693 0.53775499 -395.17119 0 1283900 -395.1712 -395.1712 0.57783827 0.96449201 0.53922398 0.22979881 -395.1712 0 1284000 -395.1712 -395.1712 -0.012909662 -0.00026119709 -0.0059477652 -0.032520025 -395.1712 0 1284100 -395.1712 -395.1712 0.078749681 0.036491062 0.15886539 0.040892587 -395.1712 0 1284200 -395.1712 -395.1712 0.022733754 0.020361397 0.0073294892 0.040510375 -395.1712 0 1284300 -395.1712 -395.1712 0.0308258 0.073705002 0.04753009 -0.028757693 -395.1712 0 1284400 -395.1712 -395.1712 -0.00033899593 0.0014929405 0.006125746 -0.0086356742 -395.1712 0 1284500 -395.1712 -395.1712 0.0027169934 0.0030169115 0.0024225376 0.002711531 -395.1712 0 1284600 -395.1712 -395.1712 0.00096984066 0.00053818561 0.00060725271 0.0017640837 -395.1712 0 1284700 -395.1712 -395.1712 -0.0003392905 -0.00024109645 -0.0010954635 0.00031868848 -395.1712 0 1284800 -395.1712 -395.1712 9.9405227e-08 -4.1592644e-07 9.363195e-07 -2.2217738e-07 -395.1712 0 1284900 -395.1712 -395.1712 -2.9630134e-08 -3.4240237e-08 -3.1794962e-08 -2.2855204e-08 -395.1712 0 1285000 -395.1712 -395.1712 -3.2124816e-09 -1.652263e-09 -3.8620718e-09 -4.1231101e-09 -395.1712 0 1285100 -395.1712 -395.1712 -1.9179074e-09 -1.4485025e-09 -6.1123426e-10 -3.6939854e-09 -395.1712 0 1285104 -395.1712 -395.1712 -9.4938186e-10 -1.1215751e-09 2.8184703e-10 -2.0084175e-09 -395.1712 0 Loop time of 1.5732 on 1 procs for 1472 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.168575962 -395.171195829 -395.171195829 Force two-norm initial, final = 0.759547 2.93376e-12 Force max component initial, final = 0.554513 2.41015e-12 Final line search alpha, max atom move = 1 2.41015e-12 Iterations, force evaluations = 1472 2944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3623 | 1.3623 | 1.3623 | 0.0 | 86.60 Neigh | 0.03149 | 0.03149 | 0.03149 | 0.0 | 2.00 Comm | 0.03736 | 0.03736 | 0.03736 | 0.0 | 2.37 Output | 0.015931 | 0.015931 | 0.015931 | 0.0 | 1.01 Modify | 0.0014384 | 0.0014384 | 0.0014384 | 0.0 | 0.09 Other | | 0.1246 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1285104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285104 -395.10825 -395.10825 316.02395 380.89733 67.814557 499.35997 -395.10825 0 1285200 -395.11226 -395.11226 4.5776979 5.5301939 3.6272133 4.5756864 -395.11226 0 1285300 -395.11238 -395.11238 -0.22267345 7.4699596 -1.914728 -6.223252 -395.11238 0 1285400 -395.11239 -395.11239 -0.18941 -0.26265541 -0.21578635 -0.089788235 -395.11239 0 1285500 -395.11239 -395.11239 -0.27718315 -0.7314071 -0.44340562 0.34326326 -395.11239 0 1285600 -395.11239 -395.11239 -0.074039307 -0.083854779 -0.076702074 -0.061561069 -395.11239 0 1285700 -395.11239 -395.11239 -0.00025860799 -0.0041769428 0.0068161736 -0.0034150547 -395.11239 0 1285800 -395.11239 -395.11239 8.0520576e-05 4.2966099e-05 -0.0011328513 0.001331447 -395.11239 0 1285900 -395.11239 -395.11239 6.8552721e-05 9.0446198e-05 4.2671823e-05 7.2540143e-05 -395.11239 0 1286000 -395.11239 -395.11239 3.3674751e-08 3.3561143e-08 3.1572191e-08 3.5890918e-08 -395.11239 0 1286100 -395.11239 -395.11239 1.5307175e-09 -5.16913e-10 1.3629125e-09 3.7461529e-09 -395.11239 0 1286121 -395.11239 -395.11239 1.6150468e-09 2.9286245e-09 1.2446273e-09 6.7188872e-10 -395.11239 0 Loop time of 1.21475 on 1 procs for 1017 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108253557 -395.112389041 -395.112389041 Force two-norm initial, final = 0.780187 4.75748e-12 Force max component initial, final = 0.599404 3.51631e-12 Final line search alpha, max atom move = 1 3.51631e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0416 | 1.0416 | 1.0416 | 0.0 | 85.74 Neigh | 0.047049 | 0.047049 | 0.047049 | 0.0 | 3.87 Comm | 0.028503 | 0.028503 | 0.028503 | 0.0 | 2.35 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.08 Other | | 0.09645 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 115 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 : 1286121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286121 -395.04432 -395.04432 261.37045 186.95059 93.933405 503.22735 -395.04432 0 1286200 -395.04898 -395.04898 11.057815 6.5789111 16.391135 10.2034 -395.04898 0 1286300 -395.04904 -395.04904 -18.131549 -19.129078 -22.987015 -12.278556 -395.04904 0 1286400 -395.04906 -395.04906 1.0472196 -0.20072159 0.59068891 2.7516916 -395.04906 0 1286500 -395.04906 -395.04906 -0.053473991 0.062737843 -0.014763551 -0.20839626 -395.04906 0 1286600 -395.04906 -395.04906 -0.045209219 -0.074867055 -0.052124339 -0.0086362637 -395.04906 0 1286700 -395.04906 -395.04906 0.0098349516 -0.015671506 0.043088404 0.0020879569 -395.04906 0 1286800 -395.04906 -395.04906 -4.1164589e-05 0.00067939727 -0.0045359708 0.0037330798 -395.04906 0 1286900 -395.04906 -395.04906 3.7776584e-05 0.00050092676 -0.00033456497 -5.3032045e-05 -395.04906 0 1287000 -395.04906 -395.04906 1.0862927e-06 1.2797556e-06 1.1651882e-06 8.1393439e-07 -395.04906 0 1287100 -395.04906 -395.04906 -5.1513558e-09 -5.172593e-09 -6.3808575e-09 -3.9006167e-09 -395.04906 0 1287153 -395.04906 -395.04906 -1.8722673e-09 -3.4604535e-09 -1.6109002e-09 -5.4544817e-10 -395.04906 0 Loop time of 1.22527 on 1 procs for 1032 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044319556 -395.049061941 -395.049061941 Force two-norm initial, final = 0.682236 5.27712e-12 Force max component initial, final = 0.60435 4.15792e-12 Final line search alpha, max atom move = 1 4.15792e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 84.84 Neigh | 0.059329 | 0.059329 | 0.059329 | 0.0 | 4.84 Comm | 0.030385 | 0.030385 | 0.030385 | 0.0 | 2.48 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010674 | 0.0010674 | 0.0010674 | 0.0 | 0.09 Other | | 0.09474 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287153 -394.98123 -394.98123 163.6509 -53.561751 102.24628 442.26817 -394.98123 0 1287200 -394.98541 -394.98541 -96.51707 -95.297316 -139.45541 -54.798487 -394.98541 0 1287300 -394.98566 -394.98566 -14.529183 -14.560898 -19.580271 -9.4463799 -394.98566 0 1287400 -394.98567 -394.98567 -2.2029075 -2.0848121 -1.3581334 -3.1657769 -394.98567 0 1287500 -394.98567 -394.98567 -1.3060592 -1.2592728 -1.7622775 -0.8966273 -394.98567 0 1287600 -394.98567 -394.98567 0.071237347 0.051115592 0.1593225 0.0032739479 -394.98567 0 1287700 -394.98567 -394.98567 0.00095297079 0.0023571181 -0.00078526314 0.0012870574 -394.98567 0 1287710 -394.98567 -394.98567 0.0061936447 0.0062309669 0.0043592034 0.0079907637 -394.98567 0 Loop time of 0.675976 on 1 procs for 557 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.98122936 -394.985668194 -394.985668194 Force two-norm initial, final = 0.578442 2.25479e-05 Force max component initial, final = 0.531399 9.59955e-06 Final line search alpha, max atom move = 1 9.59955e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51797 | 0.51797 | 0.51797 | 0.0 | 76.63 Neigh | 0.092928 | 0.092928 | 0.092928 | 0.0 | 13.75 Comm | 0.020252 | 0.020252 | 0.020252 | 0.0 | 3.00 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.08 Other | | 0.04418 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 219 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287710 -394.9205 -394.9205 73.534529 -228.27992 99.9979 348.88561 -394.9205 0 1287800 -394.92375 -394.92375 3.0761181 2.7575894 2.7876825 3.6830824 -394.92375 0 1287900 -394.92376 -394.92376 0.89828769 0.7980068 0.84049333 1.056363 -394.92376 0 1288000 -394.92376 -394.92376 0.084310974 0.36236058 -0.065431149 -0.043996504 -394.92376 0 1288100 -394.92376 -394.92376 -0.019671528 -0.077432724 0.0020718984 0.016346242 -394.92376 0 1288200 -394.92376 -394.92376 0.0084907795 -0.011382409 0.016845306 0.020009442 -394.92376 0 1288300 -394.92376 -394.92376 0.0050943044 0.010597984 0.0098182965 -0.0051333672 -394.92376 0 1288400 -394.92376 -394.92376 -0.009869986 -0.01192207 -0.0084592012 -0.0092286868 -394.92376 0 1288500 -394.92376 -394.92376 -0.00044549368 -0.00050442507 -0.00041610861 -0.00041594737 -394.92376 0 1288600 -394.92376 -394.92376 8.0495914e-07 7.3067012e-07 8.0695209e-07 8.7725521e-07 -394.92376 0 1288652 -394.92376 -394.92376 2.9287701e-08 3.5463422e-08 1.8475657e-08 3.3924025e-08 -394.92376 0 Loop time of 0.943063 on 1 procs for 942 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.920499093 -394.923762211 -394.923762211 Force two-norm initial, final = 0.539751 8.4371e-11 Force max component initial, final = 0.419359 4.26565e-11 Final line search alpha, max atom move = 1 4.26565e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81686 | 0.81686 | 0.81686 | 0.0 | 86.62 Neigh | 0.030928 | 0.030928 | 0.030928 | 0.0 | 3.28 Comm | 0.024514 | 0.024514 | 0.024514 | 0.0 | 2.60 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.10 Other | | 0.06966 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1288652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288652 -394.86105 -394.86105 60.510589 -200.91346 83.849521 298.5957 -394.86105 0 1288700 -394.86362 -394.86362 4.3252815 3.8219658 4.5955229 4.5583558 -394.86362 0 1288800 -394.86369 -394.86369 1.1451879 3.0413126 -0.25868897 0.65294001 -394.86369 0 1288900 -394.86369 -394.86369 -0.089932311 -0.1775342 -0.097259376 0.0049966378 -394.86369 0 1289000 -394.86369 -394.86369 0.085346195 0.10852466 0.11199163 0.035522293 -394.86369 0 1289100 -394.86369 -394.86369 0.00064934401 0.00049126441 0.0010938891 0.00036287853 -394.86369 0 1289200 -394.86369 -394.86369 -1.8294067e-06 -0.00011639015 -5.0519574e-05 0.0001614215 -394.86369 0 1289300 -394.86369 -394.86369 -4.2729898e-05 -1.8348023e-05 -1.7622457e-05 -9.2219213e-05 -394.86369 0 1289400 -394.86369 -394.86369 -4.7342108e-09 1.0827162e-07 -1.1701483e-07 -5.4594261e-09 -394.86369 0 1289412 -394.86369 -394.86369 7.9581402e-07 7.9513348e-07 8.3141133e-07 7.6089725e-07 -394.86369 0 Loop time of 0.893506 on 1 procs for 760 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.861054875 -394.86369432 -394.86369432 Force two-norm initial, final = 0.468484 1.68084e-09 Force max component initial, final = 0.358989 9.99564e-10 Final line search alpha, max atom move = 1 9.99564e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78355 | 0.78355 | 0.78355 | 0.0 | 87.69 Neigh | 0.029871 | 0.029871 | 0.029871 | 0.0 | 3.34 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 2.33 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.08 Other | | 0.05839 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1289412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289412 -394.87035 -394.87035 -24.915983 -20.742943 32.963348 -86.968353 -394.87035 0 1289500 -394.87043 -394.87043 -4.1046424 -8.2580828 -1.621713 -2.4341313 -394.87043 0 1289600 -394.87043 -394.87043 -0.29940799 -0.4428038 -0.57404644 0.11862628 -394.87043 0 1289700 -394.87043 -394.87043 -0.45564143 -0.34440947 -0.89662683 -0.125888 -394.87043 0 1289800 -394.87043 -394.87043 -0.20882822 -0.2004739 -0.23299652 -0.19301424 -394.87043 0 1289900 -394.87043 -394.87043 -0.0056699144 0.0029139268 -0.0022415685 -0.017682101 -394.87043 0 1290000 -394.87043 -394.87043 0.00056864291 0.00064729031 -0.00031543891 0.0013740773 -394.87043 0 1290091 -394.87043 -394.87043 -1.4919498e-05 -8.9819376e-06 8.4671544e-06 -4.4243712e-05 -394.87043 0 Loop time of 0.723803 on 1 procs for 679 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.870346903 -394.87043371 -394.87043371 Force two-norm initial, final = 0.116404 6.14856e-08 Force max component initial, final = 0.10458 5.32058e-08 Final line search alpha, max atom move = 1 5.32058e-08 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64404 | 0.64404 | 0.64404 | 0.0 | 88.98 Neigh | 0.012481 | 0.012481 | 0.012481 | 0.0 | 1.72 Comm | 0.016883 | 0.016883 | 0.016883 | 0.0 | 2.33 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.02 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.09 Other | | 0.0496 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 34 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 : 1290091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290091 -394.81453 -394.81453 96.914994 -93.513392 66.304794 317.95358 -394.81453 0 1290100 -394.81665 -394.81665 28.170045 29.865609 38.144798 16.499728 -394.81665 0 1290200 -394.8173 -394.8173 -14.380318 -33.339109 -3.8268312 -5.9750127 -394.8173 0 1290300 -394.81731 -394.81731 -0.81994926 -1.3097454 -0.18652375 -0.96357865 -394.81731 0 1290400 -394.81731 -394.81731 0.15823338 0.13349221 0.11370542 0.22750251 -394.81731 0 1290500 -394.81731 -394.81731 -0.0059466274 -0.010448506 -0.0063069318 -0.0010844448 -394.81731 0 1290600 -394.81731 -394.81731 0.00016052049 -0.00035906604 -0.0019648941 0.0028055216 -394.81731 0 1290700 -394.81731 -394.81731 0.0020724551 0.0012933977 0.0020709276 0.0028530401 -394.81731 0 1290800 -394.81731 -394.81731 -4.8082681e-06 -1.1172566e-05 -7.659522e-06 4.4072834e-06 -394.81731 0 1290900 -394.81731 -394.81731 1.9761253e-09 8.5843602e-10 1.8719749e-08 -1.3649809e-08 -394.81731 0 1291000 -394.81731 -394.81731 2.0727839e-08 2.036937e-08 2.850073e-08 1.3313416e-08 -394.81731 0 1291047 -394.81731 -394.81731 1.9814233e-10 4.6446803e-10 -4.8896061e-10 6.1891957e-10 -394.81731 0 Loop time of 0.966967 on 1 procs for 956 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.814528262 -394.81730706 -394.81730706 Force two-norm initial, final = 0.434027 1.54314e-12 Force max component initial, final = 0.38232 7.4415e-13 Final line search alpha, max atom move = 1 7.4415e-13 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83847 | 0.83847 | 0.83847 | 0.0 | 86.71 Neigh | 0.030224 | 0.030224 | 0.030224 | 0.0 | 3.13 Comm | 0.024963 | 0.024963 | 0.024963 | 0.0 | 2.58 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.10 Other | | 0.07218 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1291047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291047 -394.76946 -394.76946 124.06114 -26.235688 57.069329 341.34977 -394.76946 0 1291100 -394.77223 -394.77223 -3.5653827 -1.1099399 -5.5953023 -3.9909059 -394.77223 0 1291200 -394.77229 -394.77229 -2.6607883 -9.5285065 -1.9588557 3.5049973 -394.77229 0 1291300 -394.77229 -394.77229 1.6938394 1.9603346 2.151823 0.96936067 -394.77229 0 1291400 -394.77229 -394.77229 -0.25113579 -0.27374679 -0.28284075 -0.19681983 -394.77229 0 1291500 -394.77229 -394.77229 0.096743424 0.021485959 0.04158878 0.22715553 -394.77229 0 1291600 -394.77229 -394.77229 -0.0059799836 -0.0054939339 -0.0070058263 -0.0054401906 -394.77229 0 1291700 -394.77229 -394.77229 0.0053674698 0.0089161495 0.0011914426 0.0059948171 -394.77229 0 1291800 -394.77229 -394.77229 0.00075929405 0.00031402488 0.0014803935 0.00048346381 -394.77229 0 1291900 -394.77229 -394.77229 -6.0682457e-05 -9.5005277e-05 6.5925078e-05 -0.00015296717 -394.77229 0 1291968 -394.77229 -394.77229 2.6794499e-05 5.9796231e-05 -0.00012979929 0.00015038655 -394.77229 0 Loop time of 0.905779 on 1 procs for 921 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 = -394.769457994 -394.772294547 -394.772294547 Force two-norm initial, final = 0.444127 6.04755e-07 Force max component initial, final = 0.410557 1.80869e-07 Final line search alpha, max atom move = 1 1.80869e-07 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76501 | 0.76501 | 0.76501 | 0.0 | 84.46 Neigh | 0.030752 | 0.030752 | 0.030752 | 0.0 | 3.40 Comm | 0.024433 | 0.024433 | 0.024433 | 0.0 | 2.70 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.02 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.10 Other | | 0.08455 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 79 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 : 1291968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291968 -394.73386 -394.73386 141.10535 17.11074 43.369652 362.83566 -394.73386 0 1292000 -394.73639 -394.73639 24.254386 42.903385 7.7036672 22.156106 -394.73639 0 1292100 -394.73656 -394.73656 9.9041978 2.8127416 18.868056 8.0317962 -394.73656 0 1292200 -394.73657 -394.73657 0.20510846 0.39461768 0.046354363 0.17435334 -394.73657 0 1292300 -394.73657 -394.73657 0.35575248 0.39824253 -0.060777172 0.7297921 -394.73657 0 1292400 -394.73657 -394.73657 0.027238539 0.061048061 -0.0024492402 0.023116796 -394.73657 0 1292500 -394.73657 -394.73657 0.0027063182 0.003071079 0.0022284994 0.0028193761 -394.73657 0 1292600 -394.73657 -394.73657 0.00012693554 0.00025065521 -0.00043335623 0.00056350765 -394.73657 0 1292700 -394.73657 -394.73657 1.8612807e-05 4.3734863e-05 -8.0336649e-06 2.0137223e-05 -394.73657 0 1292800 -394.73657 -394.73657 4.7058421e-08 8.0090758e-08 3.8248399e-08 2.2836106e-08 -394.73657 0 1292859 -394.73657 -394.73657 5.7087869e-09 1.4083034e-09 6.4232064e-09 9.2948509e-09 -394.73657 0 Loop time of 1.05364 on 1 procs for 891 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.73385824 -394.736565863 -394.736565863 Force two-norm initial, final = 0.463067 1.58696e-11 Force max component initial, final = 0.436526 1.11822e-11 Final line search alpha, max atom move = 1 1.11822e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89194 | 0.89194 | 0.89194 | 0.0 | 84.65 Neigh | 0.041896 | 0.041896 | 0.041896 | 0.0 | 3.98 Comm | 0.038851 | 0.038851 | 0.038851 | 0.0 | 3.69 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.08 Other | | 0.07993 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1292859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292859 -394.70798 -394.70798 144.68944 42.57691 24.056883 367.43451 -394.70798 0 1292900 -394.71016 -394.71016 -17.058923 -10.988612 -49.550268 9.3621095 -394.71016 0 1293000 -394.71028 -394.71028 -3.5582457 -2.327754 -4.2720102 -4.0749731 -394.71028 0 1293100 -394.71028 -394.71028 -0.15859924 -0.143583 0.47379701 -0.80601173 -394.71028 0 1293200 -394.71028 -394.71028 0.049262687 0.089093209 0.033949598 0.024745255 -394.71028 0 1293300 -394.71028 -394.71028 0.0051364863 0.00076079253 0.00013102243 0.014517644 -394.71028 0 1293400 -394.71028 -394.71028 0.0013844164 -0.00043650664 0.0014887034 0.0031010525 -394.71028 0 1293500 -394.71028 -394.71028 0.0053277951 0.01084158 0.015953802 -0.010811996 -394.71028 0 1293600 -394.71028 -394.71028 0.00030661678 -0.00016342983 0.0047264837 -0.0036432036 -394.71028 0 1293700 -394.71028 -394.71028 -5.1512063e-06 1.7521498e-05 -3.1594698e-05 -1.3804188e-06 -394.71028 0 1293800 -394.71028 -394.71028 -3.361759e-07 -2.4074584e-06 1.8728682e-06 -4.7393753e-07 -394.71028 0 1293900 -394.71028 -394.71028 1.3190192e-07 1.137274e-07 1.466431e-07 1.3533526e-07 -394.71028 0 1293974 -394.71028 -394.71028 5.4924905e-09 2.0797348e-08 -1.6794526e-09 -2.6404239e-09 -394.71028 0 Loop time of 1.25326 on 1 procs for 1115 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.707984659 -394.710278069 -394.710278069 Force two-norm initial, final = 0.463969 2.71415e-11 Force max component initial, final = 0.442197 2.50374e-11 Final line search alpha, max atom move = 1 2.50374e-11 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0886 | 1.0886 | 1.0886 | 0.0 | 86.86 Neigh | 0.033843 | 0.033843 | 0.033843 | 0.0 | 2.70 Comm | 0.043108 | 0.043108 | 0.043108 | 0.0 | 3.44 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.08 Other | | 0.08642 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 84 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 : 1293974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293974 -394.69101 -394.69101 128.1774 48.078234 1.0312314 335.42273 -394.69101 0 1294000 -394.69243 -394.69243 -16.735176 1.7212498 -35.304542 -16.622235 -394.69243 0 1294100 -394.69261 -394.69261 -0.5110249 -1.0106037 -1.8320065 1.3095355 -394.69261 0 1294200 -394.69262 -394.69262 -0.79048654 -0.91035954 -0.082354705 -1.3787454 -394.69262 0 1294300 -394.69262 -394.69262 0.20393271 0.31492126 0.1167206 0.18015628 -394.69262 0 1294400 -394.69262 -394.69262 0.0051337423 0.0038678845 0.0054180004 0.006115342 -394.69262 0 1294500 -394.69262 -394.69262 0.0025270832 0.0025623164 0.0017317856 0.0032871475 -394.69262 0 1294600 -394.69262 -394.69262 -0.0013080811 -0.0016117785 -0.0015630639 -0.00074940082 -394.69262 0 1294700 -394.69262 -394.69262 4.9927263e-05 0.0004881821 8.8721941e-05 -0.00042712225 -394.69262 0 1294800 -394.69262 -394.69262 5.9860527e-06 -1.7833255e-06 3.9847059e-06 1.5756778e-05 -394.69262 0 1294900 -394.69262 -394.69262 1.2776627e-05 6.634769e-06 1.3508313e-05 1.8186798e-05 -394.69262 0 1294997 -394.69262 -394.69262 -7.6272312e-09 6.525349e-09 -1.284773e-08 -1.6559312e-08 -394.69262 0 Loop time of 1.24414 on 1 procs for 1023 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.691007376 -394.692616655 -394.692616655 Force two-norm initial, final = 0.420681 2.01869e-10 Force max component initial, final = 0.403795 4.97571e-11 Final line search alpha, max atom move = 1 4.97571e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 85.90 Neigh | 0.037846 | 0.037846 | 0.037846 | 0.0 | 3.04 Comm | 0.047951 | 0.047951 | 0.047951 | 0.0 | 3.85 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0009737 | 0.0009737 | 0.0009737 | 0.0 | 0.08 Other | | 0.08838 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 91 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1294997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294997 -394.68104 -394.68104 94.390629 41.011612 -18.682887 260.84316 -394.68104 0 1295000 -394.68111 -394.68111 66.211792 63.017427 58.946371 76.671578 -394.68111 0 1295100 -394.6819 -394.6819 -4.0898661 -5.9382024 -2.6801667 -3.6512292 -394.6819 0 1295200 -394.68191 -394.68191 0.20423358 0.37504743 -0.079224425 0.31687773 -394.68191 0 1295300 -394.68191 -394.68191 0.1076418 0.0099897067 0.2487591 0.064176581 -394.68191 0 1295400 -394.68191 -394.68191 0.066935692 0.06716715 0.45128124 -0.31764132 -394.68191 0 1295500 -394.68191 -394.68191 -0.046616155 -0.036571432 -0.063610583 -0.03966645 -394.68191 0 1295600 -394.68191 -394.68191 0.00029530433 0.0004363678 7.0777438e-05 0.00037876776 -394.68191 0 1295700 -394.68191 -394.68191 8.0409166e-08 -3.1092891e-06 1.7451117e-06 1.6054049e-06 -394.68191 0 1295800 -394.68191 -394.68191 2.4425089e-08 -3.4818261e-08 1.4184593e-07 -3.3752401e-08 -394.68191 0 1295889 -394.68191 -394.68191 2.6282232e-09 8.4689665e-09 5.2803572e-09 -5.8646541e-09 -394.68191 0 Loop time of 0.855799 on 1 procs for 892 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 = -394.681043644 -394.68190716 -394.68190716 Force two-norm initial, final = 0.327052 1.42051e-11 Force max component initial, final = 0.314094 1.01997e-11 Final line search alpha, max atom move = 1 1.01997e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74313 | 0.74313 | 0.74313 | 0.0 | 86.83 Neigh | 0.022836 | 0.022836 | 0.022836 | 0.0 | 2.67 Comm | 0.022595 | 0.022595 | 0.022595 | 0.0 | 2.64 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.02 Modify | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.09 Other | | 0.06628 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1295889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295889 -394.67589 -394.67589 55.300347 33.854219 -29.317028 161.36385 -394.67589 0 1295900 -394.6761 -394.6761 1.3934039 10.304839 30.322383 -36.44701 -394.6761 0 1296000 -394.6762 -394.6762 0.70663702 1.60128 0.02625471 0.49237637 -394.6762 0 1296100 -394.6762 -394.6762 -0.46423862 -0.89439655 -0.4736057 -0.024713602 -394.6762 0 1296200 -394.6762 -394.6762 -0.29435625 -0.277928 -0.27793525 -0.32720551 -394.6762 0 1296300 -394.6762 -394.6762 0.24380323 0.37525027 -0.13383155 0.48999098 -394.6762 0 1296400 -394.6762 -394.6762 0.21775025 0.078675375 0.083495932 0.49107944 -394.6762 0 1296500 -394.6762 -394.6762 0.022883054 0.010019562 -0.26434656 0.32297616 -394.6762 0 1296600 -394.6762 -394.6762 0.017651369 0.014596759 -0.016820632 0.055177979 -394.6762 0 1296700 -394.6762 -394.6762 -0.038712279 -0.054018912 0.082365919 -0.14448384 -394.6762 0 1296800 -394.6762 -394.6762 -0.055441214 -0.053346434 -0.067589577 -0.045387631 -394.6762 0 1296900 -394.6762 -394.6762 -0.016482782 -0.026535252 0.0073599871 -0.030273082 -394.6762 0 1297000 -394.6762 -394.6762 -0.0066299648 0.0049337881 -0.011455837 -0.013367845 -394.6762 0 1297100 -394.6762 -394.6762 0.0075030893 0.0061428256 0.014009463 0.0023569796 -394.6762 0 1297200 -394.6762 -394.6762 0.0078949191 0.012150805 0.0058719586 0.0056619939 -394.6762 0 1297300 -394.6762 -394.6762 0.0001493956 0.00028032762 8.1338261e-05 8.6520915e-05 -394.6762 0 1297400 -394.6762 -394.6762 -5.4401085e-06 -2.1451838e-05 -6.3929435e-06 1.1524456e-05 -394.6762 0 1297500 -394.6762 -394.6762 -3.6463564e-07 -3.2746812e-07 -4.3318886e-07 -3.3324994e-07 -394.6762 0 1297584 -394.6762 -394.6762 1.5890316e-09 -4.2306587e-09 2.4233238e-09 6.5744298e-09 -394.6762 0 Loop time of 1.80149 on 1 procs for 1695 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675890547 -394.67620394 -394.67620394 Force two-norm initial, final = 0.206232 1.25082e-11 Force max component initial, final = 0.194341 7.91761e-12 Final line search alpha, max atom move = 1 7.91761e-12 Iterations, force evaluations = 1695 3390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6092 | 1.6092 | 1.6092 | 0.0 | 89.32 Neigh | 0.021081 | 0.021081 | 0.021081 | 0.0 | 1.17 Comm | 0.041733 | 0.041733 | 0.041733 | 0.0 | 2.32 Output | 0.00031447 | 0.00031447 | 0.00031447 | 0.0 | 0.02 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.09 Other | | 0.1276 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1297584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297584 -394.67423 -394.67423 18.782408 31.480967 -31.608376 56.474632 -394.67423 0 1297600 -394.67427 -394.67427 -5.2731621 -7.7347844 -4.2582982 -3.8264037 -394.67427 0 1297700 -394.67428 -394.67428 -1.824481 -3.2241702 0.54484016 -2.794113 -394.67428 0 1297800 -394.67428 -394.67428 -0.41878516 -0.45150221 -0.48843522 -0.31641804 -394.67428 0 1297900 -394.67428 -394.67428 -0.15403443 0.010580997 -0.43888586 -0.033798428 -394.67428 0 1298000 -394.67428 -394.67428 0.18414828 0.34700209 0.060355675 0.14508706 -394.67428 0 1298100 -394.67428 -394.67428 0.24906532 0.41480906 0.11545766 0.21692924 -394.67428 0 1298200 -394.67428 -394.67428 0.096583181 0.11411585 0.069139527 0.10649416 -394.67428 0 1298260 -394.67428 -394.67428 0.09614273 0.090410463 0.098993367 0.09902436 -394.67428 0 Loop time of 0.736063 on 1 procs for 676 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674230899 -394.674276625 -394.674276625 Force two-norm initial, final = 0.0880525 0.000274281 Force max component initial, final = 0.0680233 0.000119272 Final line search alpha, max atom move = 1 0.000119272 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65885 | 0.65885 | 0.65885 | 0.0 | 89.51 Neigh | 0.0096357 | 0.0096357 | 0.0096357 | 0.0 | 1.31 Comm | 0.016494 | 0.016494 | 0.016494 | 0.0 | 2.24 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.08 Other | | 0.05034 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1298260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298260 -394.67588 -394.67588 -13.69681 35.087911 -28.760537 -47.417805 -394.67588 0 1298300 -394.67593 -394.67593 -1.37036 -0.96339328 -1.6308143 -1.5168725 -394.67593 0 1298400 -394.67593 -394.67593 0.060158918 -0.29225399 -0.40256072 0.87529146 -394.67593 0 1298500 -394.67593 -394.67593 -0.51268953 -0.84623473 -0.19521005 -0.49662382 -394.67593 0 1298600 -394.67593 -394.67593 -0.14249369 0.1161161 -0.21495703 -0.32864014 -394.67593 0 1298700 -394.67593 -394.67593 -0.064429667 -0.084706465 -0.054844451 -0.053738087 -394.67593 0 1298800 -394.67593 -394.67593 0.00068119782 -0.0080934218 0.064008218 -0.053871203 -394.67593 0 1298900 -394.67593 -394.67593 -0.042337878 -0.058930431 -0.02905281 -0.039030391 -394.67593 0 1299000 -394.67593 -394.67593 0.010052987 -0.0097128135 0.025284917 0.014586858 -394.67593 0 1299100 -394.67593 -394.67593 0.0025006696 0.0035317209 0.0023668267 0.0016034612 -394.67593 0 1299200 -394.67593 -394.67593 5.9252459e-05 7.9986151e-05 5.4429449e-05 4.3341778e-05 -394.67593 0 1299300 -394.67593 -394.67593 4.9163195e-06 2.0889604e-06 4.8652144e-06 7.7947836e-06 -394.67593 0 1299400 -394.67593 -394.67593 1.9059448e-09 1.6831026e-07 -4.8647849e-08 -1.1394458e-07 -394.67593 0 1299500 -394.67593 -394.67593 -1.048788e-09 -5.5673902e-09 -1.3068736e-09 3.7278999e-09 -394.67593 0 1299543 -394.67593 -394.67593 -5.4800683e-10 -3.4460831e-10 -1.1458586e-09 -1.5355356e-10 -394.67593 0 Loop time of 1.69255 on 1 procs for 1283 steps with 116 atoms 77.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675884807 -394.675932894 -394.675932894 Force two-norm initial, final = 0.080754 2.13471e-12 Force max component initial, final = 0.0571164 1.38024e-12 Final line search alpha, max atom move = 1 1.38024e-12 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.48 | 1.48 | 1.48 | 0.0 | 87.44 Neigh | 0.0036976 | 0.0036976 | 0.0036976 | 0.0 | 0.22 Comm | 0.062316 | 0.062316 | 0.062316 | 0.0 | 3.68 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.03 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.08 Other | | 0.1447 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 1299543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299543 -394.68156 -394.68156 -52.190821 28.809529 -29.766749 -155.61524 -394.68156 0 1299600 -394.68188 -394.68188 -1.7965524 -2.4362453 -2.9204435 -0.032968548 -394.68188 0 1299700 -394.6819 -394.6819 2.1989458 2.1809876 3.2060925 1.2097574 -394.6819 0 1299800 -394.6819 -394.6819 0.31687357 -0.0855576 -0.54350838 1.5796867 -394.6819 0 1299900 -394.6819 -394.6819 0.58302463 0.31972804 0.51584482 0.91350103 -394.6819 0 1300000 -394.6819 -394.6819 -0.047851696 0.0094925205 -0.08552041 -0.067527199 -394.6819 0 1300100 -394.6819 -394.6819 -0.002434103 1.9135667e-06 -0.0050875896 -0.0022166331 -394.6819 0 1300200 -394.6819 -394.6819 -0.00064246663 0.00046393215 -0.0023827315 -8.6005541e-06 -394.6819 0 1300289 -394.6819 -394.6819 -1.8129689e-07 -2.0675365e-06 2.9352414e-06 -1.4115955e-06 -394.6819 0 Loop time of 0.847169 on 1 procs for 746 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 = -394.68156164 -394.681895949 -394.681895949 Force two-norm initial, final = 0.198688 7.86367e-09 Force max component initial, final = 0.187439 3.53518e-09 Final line search alpha, max atom move = 1 3.53518e-09 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72937 | 0.72937 | 0.72937 | 0.0 | 86.09 Neigh | 0.019166 | 0.019166 | 0.019166 | 0.0 | 2.26 Comm | 0.023057 | 0.023057 | 0.023057 | 0.0 | 2.72 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.02 Modify | 0.00082827 | 0.00082827 | 0.00082827 | 0.0 | 0.10 Other | | 0.0746 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1300289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300289 -394.69306 -394.69306 -95.584757 13.065966 -36.362162 -263.45807 -394.69306 0 1300300 -394.69378 -394.69378 -19.459684 -125.17519 85.375275 -18.579139 -394.69378 0 1300400 -394.69401 -394.69401 1.2039133 0.87110196 2.0214171 0.71922092 -394.69401 0 1300500 -394.69401 -394.69401 0.862017 0.26284253 0.60596859 1.7172399 -394.69401 0 1300600 -394.69402 -394.69402 -0.76631874 -1.4749789 -0.35126419 -0.4727131 -394.69402 0 1300700 -394.69402 -394.69402 0.054082109 0.045045275 0.064607759 0.052593294 -394.69402 0 1300800 -394.69402 -394.69402 0.0008407004 9.8395666e-05 0.00050669267 0.0019170129 -394.69402 0 1300900 -394.69402 -394.69402 3.345784e-05 7.9190988e-05 -0.00010944038 0.00013062292 -394.69402 0 1301000 -394.69402 -394.69402 5.2573354e-06 5.7795067e-06 3.7030682e-06 6.2894314e-06 -394.69402 0 1301100 -394.69402 -394.69402 -1.385869e-07 -1.4240336e-07 -3.5762081e-07 8.4263477e-08 -394.69402 0 1301200 -394.69402 -394.69402 1.987353e-09 7.7678962e-10 3.9775282e-09 1.2077413e-09 -394.69402 0 1301223 -394.69402 -394.69402 3.8485124e-10 -2.1305402e-09 2.161463e-09 1.123631e-09 -394.69402 0 Loop time of 1.1701 on 1 procs for 934 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.693064447 -394.694015951 -394.694015951 Force two-norm initial, final = 0.32852 4.00223e-12 Force max component initial, final = 0.317301 2.60266e-12 Final line search alpha, max atom move = 1 2.60266e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0325 | 1.0325 | 1.0325 | 0.0 | 88.24 Neigh | 0.013557 | 0.013557 | 0.013557 | 0.0 | 1.16 Comm | 0.027792 | 0.027792 | 0.027792 | 0.0 | 2.38 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.0011139 | 0.0011139 | 0.0011139 | 0.0 | 0.10 Other | | 0.09495 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1301223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301223 -394.71317 -394.71317 -143.26888 -14.682599 -50.340922 -364.78311 -394.71317 0 1301300 -394.71503 -394.71503 3.5170294 2.0561524 -0.27488662 8.7698224 -394.71503 0 1301400 -394.71507 -394.71507 0.28417334 0.57802658 0.14377722 0.13071623 -394.71507 0 1301500 -394.71507 -394.71507 0.3096483 -0.13709355 0.81956082 0.24647763 -394.71507 0 1301600 -394.71507 -394.71507 0.49909852 0.14207115 1.0106461 0.34457835 -394.71507 0 1301700 -394.71507 -394.71507 0.054266641 0.10600531 0.012945492 0.043849123 -394.71507 0 1301800 -394.71507 -394.71507 0.093465341 0.20802529 -0.0071042077 0.079474941 -394.71507 0 1301900 -394.71507 -394.71507 -0.0082577312 -0.0092394625 -0.0061384263 -0.0093953047 -394.71507 0 1302000 -394.71507 -394.71507 -0.0017916344 -0.0021711153 -0.0017532145 -0.0014505733 -394.71507 0 1302100 -394.71507 -394.71507 -0.00033157475 -0.00080573483 7.0043506e-05 -0.00025903292 -394.71507 0 1302200 -394.71507 -394.71507 -0.00021679709 -0.0010489878 -0.001508398 0.0019069945 -394.71507 0 1302300 -394.71507 -394.71507 0.00038706988 0.0001872455 0.00038219062 0.00059177351 -394.71507 0 1302400 -394.71507 -394.71507 -1.6350967e-05 -1.5472873e-05 -1.6536211e-05 -1.7043818e-05 -394.71507 0 1302500 -394.71507 -394.71507 -5.5190817e-09 -4.4004782e-08 3.0986301e-08 -3.5387639e-09 -394.71507 0 1302600 -394.71507 -394.71507 2.1818641e-09 3.7503322e-09 6.130797e-09 -3.3355368e-09 -394.71507 0 1302681 -394.71507 -394.71507 1.342151e-09 1.3561469e-09 2.0242729e-09 6.4603327e-10 -394.71507 0 Loop time of 2.2455 on 1 procs for 1458 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.713168475 -394.715068816 -394.715068816 Force two-norm initial, final = 0.45497 3.81578e-12 Force max component initial, final = 0.439245 2.43668e-12 Final line search alpha, max atom move = 1 2.43668e-12 Iterations, force evaluations = 1458 2916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.934 | 1.934 | 1.934 | 0.0 | 86.13 Neigh | 0.036398 | 0.036398 | 0.036398 | 0.0 | 1.62 Comm | 0.070153 | 0.070153 | 0.070153 | 0.0 | 3.12 Output | 0.00035834 | 0.00035834 | 0.00035834 | 0.0 | 0.02 Modify | 0.0015979 | 0.0015979 | 0.0015979 | 0.0 | 0.07 Other | | 0.203 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1302681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302681 -394.7451 -394.7451 -186.17083 -38.735745 -67.992294 -451.78446 -394.7451 0 1302700 -394.7477 -394.7477 -56.626319 -69.299601 -88.053017 -12.526339 -394.7477 0 1302800 -394.7481 -394.7481 -3.1958015 -3.9783748 -2.4876124 -3.1214172 -394.7481 0 1302900 -394.74811 -394.74811 0.6065191 1.1070594 1.0103891 -0.29789121 -394.74811 0 1303000 -394.74811 -394.74811 0.18614337 0.18129827 0.023419767 0.35371207 -394.74811 0 1303100 -394.74811 -394.74811 -0.074149607 -0.087367029 -0.27939911 0.14431732 -394.74811 0 1303200 -394.74811 -394.74811 0.0086856248 -0.0066819894 0.01717364 0.015565224 -394.74811 0 1303300 -394.74811 -394.74811 0.0037432951 8.052311e-05 0.0077460292 0.0034033328 -394.74811 0 1303400 -394.74811 -394.74811 1.7022251e-07 6.3669936e-07 -7.4564958e-07 6.1961775e-07 -394.74811 0 1303500 -394.74811 -394.74811 -2.0667563e-08 2.411768e-07 1.9101948e-07 -4.9419896e-07 -394.74811 0 1303600 -394.74811 -394.74811 4.8743655e-10 3.2297877e-09 -4.0594925e-09 2.2920145e-09 -394.74811 0 1303700 -394.74811 -394.74811 -3.2298717e-11 9.4006667e-10 -1.5170979e-10 -8.8525302e-10 -394.74811 0 1303744 -394.74811 -394.74811 4.2227778e-10 1.8496324e-10 5.4774994e-10 5.3412016e-10 -394.74811 0 Loop time of 1.55343 on 1 procs for 1063 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.745096051 -394.748105783 -394.748105783 Force two-norm initial, final = 0.566578 1.13371e-12 Force max component initial, final = 0.543841 6.59082e-13 Final line search alpha, max atom move = 1 6.59082e-13 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3382 | 1.3382 | 1.3382 | 0.0 | 86.15 Neigh | 0.036404 | 0.036404 | 0.036404 | 0.0 | 2.34 Comm | 0.033242 | 0.033242 | 0.033242 | 0.0 | 2.14 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0011868 | 0.0011868 | 0.0011868 | 0.0 | 0.08 Other | | 0.1441 | | | 9.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1303744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303744 -394.79165 -394.79165 -211.18537 -41.040965 -82.283957 -510.23119 -394.79165 0 1303800 -394.79531 -394.79531 -16.735593 -17.863201 -20.544407 -11.79917 -394.79531 0 1303900 -394.7955 -394.7955 0.26645972 1.7598775 -0.5248236 -0.43567472 -394.7955 0 1304000 -394.79552 -394.79552 0.66481161 1.3872647 0.65130181 -0.044131625 -394.79552 0 1304100 -394.79552 -394.79552 0.14036422 0.10805037 0.16978756 0.14325472 -394.79552 0 1304200 -394.79552 -394.79552 0.13879148 0.2140496 -0.079041106 0.28136593 -394.79552 0 1304300 -394.79552 -394.79552 -0.026564811 -0.023962687 -0.040765043 -0.014966702 -394.79552 0 1304337 -394.79552 -394.79552 0.013933646 0.020335654 0.012964947 0.0085003377 -394.79552 0 Loop time of 0.959655 on 1 procs for 593 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.791647883 -394.795516384 -394.795516384 Force two-norm initial, final = 0.641596 3.4375e-05 Force max component initial, final = 0.613957 2.44581e-05 Final line search alpha, max atom move = 1 2.44581e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71946 | 0.71946 | 0.71946 | 0.0 | 74.97 Neigh | 0.054367 | 0.054367 | 0.054367 | 0.0 | 5.67 Comm | 0.07533 | 0.07533 | 0.07533 | 0.0 | 7.85 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.07 Other | | 0.1097 | | | 11.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1304337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304337 -394.85356 -394.85356 -209.32426 -11.19269 -88.291205 -528.48887 -394.85356 0 1304400 -394.85757 -394.85757 -54.53006 -66.018277 -75.13502 -22.436884 -394.85757 0 1304500 -394.8577 -394.8577 16.717983 25.464935 20.07479 4.6142237 -394.8577 0 1304600 -394.85771 -394.85771 0.22407238 0.52617278 0.13063861 0.015405754 -394.85771 0 1304700 -394.85771 -394.85771 -0.32619106 0.43411609 -1.1626599 -0.25002934 -394.85771 0 1304800 -394.85771 -394.85771 0.07877067 0.17168642 0.11518898 -0.050563396 -394.85771 0 1304900 -394.85771 -394.85771 -0.0059782839 -0.032746033 -0.0055476583 0.02035884 -394.85771 0 1305000 -394.85771 -394.85771 0.015616334 0.01585759 0.017786117 0.013205296 -394.85771 0 1305100 -394.85771 -394.85771 -0.025599852 -0.0058590423 -0.032821512 -0.038119003 -394.85771 0 1305200 -394.85771 -394.85771 -0.0026002876 0.0057620797 -0.0107804 -0.002782543 -394.85771 0 1305300 -394.85771 -394.85771 -0.00022209927 -0.00026974038 -0.00023205723 -0.0001645002 -394.85771 0 1305400 -394.85771 -394.85771 -5.6119878e-05 -4.0660765e-05 -6.5761623e-05 -6.1937246e-05 -394.85771 0 1305500 -394.85771 -394.85771 -1.9549921e-06 -2.0136492e-06 -1.8316665e-06 -2.0196606e-06 -394.85771 0 1305600 -394.85771 -394.85771 8.1177454e-08 5.8960019e-08 8.8046753e-08 9.652559e-08 -394.85771 0 1305700 -394.85771 -394.85771 3.3272873e-12 -6.720996e-10 -3.8425195e-10 1.0663334e-09 -394.85771 0 1305766 -394.85771 -394.85771 -1.8132079e-10 -2.709671e-10 -4.1331371e-10 1.4031845e-10 -394.85771 0 Loop time of 1.54925 on 1 procs for 1429 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.853562215 -394.857714561 -394.857714561 Force two-norm initial, final = 0.664737 1.01033e-12 Force max component initial, final = 0.635654 4.96921e-13 Final line search alpha, max atom move = 1 4.96921e-13 Iterations, force evaluations = 1429 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3256 | 1.3256 | 1.3256 | 0.0 | 85.57 Neigh | 0.045833 | 0.045833 | 0.045833 | 0.0 | 2.96 Comm | 0.053472 | 0.053472 | 0.053472 | 0.0 | 3.45 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0.0014405 | 0.0014405 | 0.0014405 | 0.0 | 0.09 Other | | 0.1226 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 113 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 : 1305766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305766 -394.92867 -394.92867 -182.89903 56.756277 -89.408117 -516.04526 -394.92867 0 1305800 -394.93246 -394.93246 -1.4538435 -18.658834 -13.95595 28.253253 -394.93246 0 1305900 -394.93265 -394.93265 6.6341998 17.995829 -2.4181221 4.324892 -394.93265 0 1306000 -394.93266 -394.93266 -0.41967565 0.045944569 -0.056020963 -1.2489506 -394.93266 0 1306100 -394.93266 -394.93266 -0.59179615 -0.8312668 -1.1077012 0.1635796 -394.93266 0 1306200 -394.93266 -394.93266 0.37355363 0.027865202 0.76647244 0.32632324 -394.93266 0 1306300 -394.93266 -394.93266 -0.0068764026 -0.019268117 -0.0096047471 0.0082436561 -394.93266 0 1306400 -394.93266 -394.93266 0.013323936 -0.005714205 -0.0030603192 0.048746334 -394.93266 0 1306500 -394.93266 -394.93266 6.786108e-06 2.1219036e-05 3.133385e-05 -3.2194562e-05 -394.93266 0 1306600 -394.93266 -394.93266 4.5380907e-06 3.4624244e-06 5.137299e-06 5.0145489e-06 -394.93266 0 1306700 -394.93266 -394.93266 1.7124792e-08 -2.7100682e-07 -8.3926537e-08 4.0630774e-07 -394.93266 0 1306800 -394.93266 -394.93266 4.705387e-09 -1.3803461e-08 2.2315505e-08 5.6041166e-09 -394.93266 0 1306820 -394.93266 -394.93266 1.1997559e-09 1.4179886e-09 1.2800879e-09 9.0119129e-10 -394.93266 0 Loop time of 1.78021 on 1 procs for 1054 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.92867039 -394.932658794 -394.932658794 Force two-norm initial, final = 0.654618 3.7528e-12 Force max component initial, final = 0.620439 1.70394e-12 Final line search alpha, max atom move = 1 1.70394e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3955 | 1.3955 | 1.3955 | 0.0 | 78.39 Neigh | 0.12569 | 0.12569 | 0.12569 | 0.0 | 7.06 Comm | 0.062234 | 0.062234 | 0.062234 | 0.0 | 3.50 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.01 Modify | 0.0012212 | 0.0012212 | 0.0012212 | 0.0 | 0.07 Other | | 0.1953 | | | 10.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 106 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 : 1306820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306820 -395.01235 -395.01235 -141.76527 165.42031 -94.056089 -496.66003 -395.01235 0 1306900 -395.01616 -395.01616 -20.151295 -15.173467 -28.144214 -17.136204 -395.01616 0 1307000 -395.01619 -395.01619 2.4201651 1.8783528 7.197133 -1.8149906 -395.01619 0 1307100 -395.01619 -395.01619 0.22260399 1.4290605 -0.93898098 0.17773248 -395.01619 0 1307200 -395.01619 -395.01619 -0.0047687072 -0.017279268 0.033438799 -0.030465652 -395.01619 0 1307300 -395.01619 -395.01619 -0.014142439 0.0015835003 -0.01785083 -0.026159989 -395.01619 0 1307400 -395.01619 -395.01619 -0.010959405 -0.0021278402 -0.020523846 -0.01022653 -395.01619 0 1307500 -395.01619 -395.01619 -0.0018224142 0.00084390771 -0.0024053308 -0.0039058196 -395.01619 0 1307600 -395.01619 -395.01619 -3.048575e-05 -7.0425619e-05 -2.8908057e-05 7.8764262e-06 -395.01619 0 1307700 -395.01619 -395.01619 -3.9058368e-08 -3.1686814e-08 -2.7442896e-07 1.8894067e-07 -395.01619 0 1307800 -395.01619 -395.01619 -1.2472449e-07 -1.2371935e-07 -1.3952562e-07 -1.1092849e-07 -395.01619 0 1307895 -395.01619 -395.01619 4.1928648e-10 6.7029814e-10 -2.6813311e-11 6.143746e-10 -395.01619 0 Loop time of 2.14964 on 1 procs for 1075 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.012346487 -395.016190635 -395.016190635 Force two-norm initial, final = 0.660043 1.89187e-12 Force max component initial, final = 0.596933 8.05127e-13 Final line search alpha, max atom move = 1 8.05127e-13 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8529 | 1.8529 | 1.8529 | 0.0 | 86.19 Neigh | 0.037834 | 0.037834 | 0.037834 | 0.0 | 1.76 Comm | 0.044946 | 0.044946 | 0.044946 | 0.0 | 2.09 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011177 | 0.0011177 | 0.0011177 | 0.0 | 0.05 Other | | 0.2126 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 1307895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307895 -395.09965 -395.09965 -144.51527 188.06076 -104.43174 -517.17483 -395.09965 0 1307900 -395.10174 -395.10174 -138.73344 123.34421 223.50683 -763.05135 -395.10174 0 1308000 -395.1038 -395.1038 3.6302568 4.2667703 2.5937561 4.0302442 -395.1038 0 1308100 -395.10382 -395.10382 2.5021145 2.0976594 2.4279007 2.9807833 -395.10382 0 1308200 -395.10382 -395.10382 0.19297515 0.10825915 0.10189321 0.36877309 -395.10382 0 1308300 -395.10382 -395.10382 -0.05970694 0.13475137 0.055089518 -0.36896171 -395.10382 0 1308400 -395.10382 -395.10382 0.0058781042 0.017222772 0.0071960525 -0.006784512 -395.10382 0 1308484 -395.10382 -395.10382 0.00015953593 -0.00073343668 0.002930375 -0.0017183305 -395.10382 0 Loop time of 0.839379 on 1 procs for 589 steps with 116 atoms 73.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.099649872 -395.103824652 -395.103824652 Force two-norm initial, final = 0.695228 4.38835e-06 Force max component initial, final = 0.621432 3.52069e-06 Final line search alpha, max atom move = 1 3.52069e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68996 | 0.68996 | 0.68996 | 0.0 | 82.20 Neigh | 0.058813 | 0.058813 | 0.058813 | 0.0 | 7.01 Comm | 0.017817 | 0.017817 | 0.017817 | 0.0 | 2.12 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.07 Other | | 0.0721 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1308484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308484 -395.1871 -395.1871 -189.84687 33.356144 -94.225617 -508.67113 -395.1871 0 1308500 -395.19033 -395.19033 -1.0450102 147.94747 -24.200023 -126.88248 -395.19033 0 1308600 -395.19077 -395.19077 -2.5314726 -8.450762 -3.2663859 4.1227302 -395.19077 0 1308700 -395.19078 -395.19078 0.21276582 -0.019748587 -0.063758165 0.72180422 -395.19078 0 1308800 -395.19078 -395.19078 -0.056049728 -0.2669176 -0.17878846 0.27755688 -395.19078 0 1308900 -395.19078 -395.19078 0.0018469518 -0.011039467 -0.0045814626 0.021161785 -395.19078 0 1309000 -395.19078 -395.19078 0.21743425 0.24378706 0.2515328 0.15698288 -395.19078 0 1309066 -395.19078 -395.19078 0.021126389 0.021653881 0.020750246 0.020975041 -395.19078 0 Loop time of 0.626287 on 1 procs for 582 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 = -395.187096121 -395.190776326 -395.190776326 Force two-norm initial, final = 0.646029 4.40467e-05 Force max component initial, final = 0.611071 2.60001e-05 Final line search alpha, max atom move = 1 2.60001e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52359 | 0.52359 | 0.52359 | 0.0 | 83.60 Neigh | 0.039398 | 0.039398 | 0.039398 | 0.0 | 6.29 Comm | 0.016987 | 0.016987 | 0.016987 | 0.0 | 2.71 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.09 Other | | 0.04563 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1309066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309066 -395.26843 -395.26843 -272.49811 -194.22187 -93.502977 -529.76947 -395.26843 0 1309100 -395.27211 -395.27211 37.10917 0.67460702 65.148334 45.504569 -395.27211 0 1309200 -395.27239 -395.27239 -0.36913475 -0.32736718 -0.21552523 -0.56451185 -395.27239 0 1309300 -395.2724 -395.2724 0.83051855 1.0861224 1.0918478 0.31358545 -395.2724 0 1309400 -395.2724 -395.2724 0.56821303 0.17922077 0.12291942 1.4024989 -395.2724 0 1309500 -395.2724 -395.2724 -0.0061780244 -0.016113444 -0.025060898 0.022640268 -395.2724 0 1309600 -395.2724 -395.2724 0.025171914 0.045408747 -0.014047178 0.044154174 -395.2724 0 1309700 -395.2724 -395.2724 0.024857694 0.055180963 -0.00049082303 0.019882942 -395.2724 0 1309800 -395.2724 -395.2724 -0.025619952 -0.028201443 -0.022101254 -0.026557157 -395.2724 0 1309815 -395.2724 -395.2724 -0.025396638 -0.03231215 -0.02232282 -0.021554945 -395.2724 0 Loop time of 0.720032 on 1 procs for 749 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 = -395.2684318 -395.272403662 -395.272403662 Force two-norm initial, final = 0.709542 5.43501e-05 Force max component initial, final = 0.636251 3.87935e-05 Final line search alpha, max atom move = 1 3.87935e-05 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60482 | 0.60482 | 0.60482 | 0.0 | 84.00 Neigh | 0.038957 | 0.038957 | 0.038957 | 0.0 | 5.41 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 2.78 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.03 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.09 Other | | 0.0554 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 96 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 : 1309815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309815 -395.34149 -395.34149 -335.64308 -368.61548 -90.159688 -548.15408 -395.34149 0 1309900 -395.34553 -395.34553 -2.822534 -2.6628653 -2.3925029 -3.4122339 -395.34553 0 1310000 -395.34564 -395.34564 -0.02542129 0.53092523 0.88143405 -1.4886232 -395.34564 0 1310100 -395.34564 -395.34564 -0.28104935 -0.31466103 -0.23252798 -0.29595906 -395.34564 0 1310200 -395.34564 -395.34564 -0.35663353 -0.49559063 -0.35310707 -0.22120288 -395.34564 0 1310300 -395.34564 -395.34564 -0.10206008 -0.077517775 -0.079490939 -0.14917154 -395.34564 0 1310400 -395.34564 -395.34564 -0.10129933 -0.14198276 -0.081524902 -0.080390319 -395.34564 0 1310500 -395.34564 -395.34564 -0.13766093 -0.12763318 -0.20881284 -0.076536759 -395.34564 0 1310600 -395.34564 -395.34564 -0.091420706 -0.10923678 -0.092759254 -0.072266081 -395.34564 0 1310700 -395.34564 -395.34564 -0.095705776 -0.11469276 -0.044522142 -0.12790242 -395.34564 0 1310800 -395.34564 -395.34564 -0.044511052 -0.032421848 -0.032173429 -0.068937879 -395.34564 0 1310900 -395.34564 -395.34564 -0.026848741 -0.080321789 0.010455948 -0.010680383 -395.34564 0 1311000 -395.34564 -395.34564 0.0064778319 0.051647454 0.012743022 -0.044956981 -395.34564 0 1311042 -395.34564 -395.34564 -0.0064979222 -0.027760317 0.00029003069 0.0079765196 -395.34564 0 Loop time of 1.15904 on 1 procs for 1227 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 = -395.341485757 -395.345641342 -395.345641342 Force two-norm initial, final = 0.820711 4.75569e-05 Force max component initial, final = 0.658095 3.33208e-05 Final line search alpha, max atom move = 1 3.33208e-05 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0055 | 1.0055 | 1.0055 | 0.0 | 86.75 Neigh | 0.028018 | 0.028018 | 0.028018 | 0.0 | 2.42 Comm | 0.031229 | 0.031229 | 0.031229 | 0.0 | 2.69 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.10 Other | | 0.09293 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1311042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311042 -395.40151 -395.40151 -298.13348 -407.7801 -42.338884 -444.28146 -395.40151 0 1311100 -395.40396 -395.40396 -33.091737 -56.629526 -59.153755 16.50807 -395.40396 0 1311200 -395.40406 -395.40406 2.2241893 4.0180201 0.3967128 2.2578349 -395.40406 0 1311300 -395.40406 -395.40406 -0.10566863 -0.5192712 -0.3772417 0.579507 -395.40406 0 1311400 -395.40406 -395.40406 0.064507378 0.070099012 0.067705714 0.055717409 -395.40406 0 1311500 -395.40406 -395.40406 -0.58728873 -0.71163317 -0.60238302 -0.44784999 -395.40406 0 1311600 -395.40406 -395.40406 0.0040427965 0.023029567 -0.015547726 0.0046465486 -395.40406 0 1311700 -395.40406 -395.40406 -0.00059283778 -0.00019377119 -0.00068103504 -0.00090370712 -395.40406 0 1311800 -395.40406 -395.40406 -0.00022747489 -0.00017345462 -0.00015120447 -0.00035776557 -395.40406 0 1311900 -395.40406 -395.40406 -3.9017143e-05 -0.00012564504 -5.4626615e-05 6.3220228e-05 -395.40406 0 1312000 -395.40406 -395.40406 -2.3592131e-07 1.7898524e-06 -2.5461344e-06 4.8518027e-08 -395.40406 0 1312100 -395.40406 -395.40406 -5.7365831e-08 -4.0322454e-07 2.3852021e-07 -7.3931632e-09 -395.40406 0 1312200 -395.40406 -395.40406 -5.5195123e-09 1.8263041e-08 3.270193e-09 -3.8091771e-08 -395.40406 0 1312247 -395.40406 -395.40406 1.438177e-09 4.4362956e-09 1.5020097e-09 -1.6237744e-09 -395.40406 0 Loop time of 1.39416 on 1 procs for 1205 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.40150783 -395.404058288 -395.404058288 Force two-norm initial, final = 0.739253 6.864e-12 Force max component initial, final = 0.53316 5.3235e-12 Final line search alpha, max atom move = 1 5.3235e-12 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1901 | 1.1901 | 1.1901 | 0.0 | 85.36 Neigh | 0.034832 | 0.034832 | 0.034832 | 0.0 | 2.50 Comm | 0.031242 | 0.031242 | 0.031242 | 0.0 | 2.24 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.02 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.08 Other | | 0.1366 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1312247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312247 -395.44058 -395.44058 -201.95281 -347.22944 13.890514 -272.51951 -395.44058 0 1312300 -395.44145 -395.44145 -4.990364 3.6054098 -7.6785934 -10.897908 -395.44145 0 1312400 -395.44149 -395.44149 1.0084877 0.75776531 1.2971101 0.97058751 -395.44149 0 1312500 -395.44149 -395.44149 2.9187824 0.34192848 2.4544341 5.9599845 -395.44149 0 1312600 -395.44149 -395.44149 1.545973 1.0313614 2.1041165 1.5024411 -395.44149 0 1312700 -395.44149 -395.44149 -0.028452113 0.037930274 0.18645552 -0.30974214 -395.44149 0 1312800 -395.44149 -395.44149 0.069971429 0.1454908 0.029318615 0.035104872 -395.44149 0 1312900 -395.44149 -395.44149 0.0045464279 0.0020399067 0.024286592 -0.012687215 -395.44149 0 1313000 -395.44149 -395.44149 -1.5509153e-06 -1.8716736e-05 -5.7561076e-05 7.1625066e-05 -395.44149 0 1313100 -395.44149 -395.44149 -4.0810235e-06 -5.7496609e-06 -9.9966507e-06 3.5032412e-06 -395.44149 0 1313200 -395.44149 -395.44149 2.9914468e-07 2.3135455e-07 3.8065053e-07 2.8542895e-07 -395.44149 0 1313300 -395.44149 -395.44149 -1.0542017e-08 -7.2077229e-09 -1.0336517e-08 -1.4081811e-08 -395.44149 0 1313395 -395.44149 -395.44149 -4.4832767e-10 -2.3497817e-10 -4.3204177e-11 -1.0668006e-09 -395.44149 0 Loop time of 1.82325 on 1 procs for 1148 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.440575646 -395.441489207 -395.441489207 Force two-norm initial, final = 0.535941 2.13022e-12 Force max component initial, final = 0.416543 1.27964e-12 Final line search alpha, max atom move = 1 1.27964e-12 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6397 | 1.6397 | 1.6397 | 0.0 | 89.94 Neigh | 0.031694 | 0.031694 | 0.031694 | 0.0 | 1.74 Comm | 0.029983 | 0.029983 | 0.029983 | 0.0 | 1.64 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.06 Other | | 0.1205 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1313395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313395 -395.45608 -395.45608 -60.271499 -187.45674 68.853732 -62.211494 -395.45608 0 1313400 -395.45612 -395.45612 -10.38509 -31.420041 12.295118 -12.030347 -395.45612 0 1313500 -395.45619 -395.45619 1.6211258 2.9515125 0.18756684 1.724298 -395.45619 0 1313600 -395.45619 -395.45619 -0.92490272 -1.0240185 -0.37310753 -1.3775821 -395.45619 0 1313700 -395.45619 -395.45619 -0.18291342 -0.28471069 0.13518416 -0.39921372 -395.45619 0 1313800 -395.45619 -395.45619 -0.0023644843 0.17245865 -0.017248677 -0.16230342 -395.45619 0 1313900 -395.45619 -395.45619 0.028017197 -0.01265205 0.11184285 -0.015139208 -395.45619 0 1314000 -395.45619 -395.45619 0.0003649354 -0.00016153687 0.0021903632 -0.00093402013 -395.45619 0 1314100 -395.45619 -395.45619 -0.0040803394 -0.0037963722 -0.0028504558 -0.0055941902 -395.45619 0 1314200 -395.45619 -395.45619 -4.0920995e-06 1.4897769e-05 -1.7567542e-05 -9.6065257e-06 -395.45619 0 1314300 -395.45619 -395.45619 8.7065052e-09 4.1024924e-07 -5.0595544e-07 1.2182571e-07 -395.45619 0 1314400 -395.45619 -395.45619 4.5345962e-09 -2.5717162e-09 9.2087313e-09 6.9667734e-09 -395.45619 0 1314462 -395.45619 -395.45619 3.2249746e-10 -3.6234572e-10 -7.9668329e-11 1.4095064e-09 -395.45619 0 Loop time of 1.11185 on 1 procs for 1067 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.456083724 -395.456190316 -395.456190316 Force two-norm initial, final = 0.251793 3.3657e-12 Force max component initial, final = 0.224819 1.69034e-12 Final line search alpha, max atom move = 1 1.69034e-12 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99483 | 0.99483 | 0.99483 | 0.0 | 89.47 Neigh | 0.0044985 | 0.0044985 | 0.0044985 | 0.0 | 0.40 Comm | 0.026892 | 0.026892 | 0.026892 | 0.0 | 2.42 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.10 Other | | 0.08436 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1314462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314462 -395.44912 -395.44912 81.690821 -5.0767312 123.46238 126.68682 -395.44912 0 1314500 -395.44936 -395.44936 -13.113075 -24.02571 2.3715353 -17.685051 -395.44936 0 1314600 -395.44938 -395.44938 -1.0224074 -0.84391702 -1.0154696 -1.2078355 -395.44938 0 1314700 -395.44938 -395.44938 -1.6602164 -1.4103737 -2.3586617 -1.2116136 -395.44938 0 1314800 -395.44938 -395.44938 0.67444314 1.1527531 1.889187 -1.0186107 -395.44938 0 1314900 -395.44938 -395.44938 0.015568815 0.013228147 0.035015917 -0.0015376195 -395.44938 0 1315000 -395.44938 -395.44938 -0.00060236137 -0.00086895659 -0.000539034 -0.00039909352 -395.44938 0 1315100 -395.44938 -395.44938 1.1819338e-06 5.8220255e-06 3.6025732e-06 -5.8787974e-06 -395.44938 0 1315200 -395.44938 -395.44938 5.7203038e-07 6.0766237e-07 2.198955e-07 8.8853327e-07 -395.44938 0 1315300 -395.44938 -395.44938 -4.3158167e-09 -5.9941495e-09 -2.4071162e-09 -4.5461844e-09 -395.44938 0 1315400 -395.44938 -395.44938 7.7238876e-13 -1.7434888e-09 5.8535239e-09 -4.107718e-09 -395.44938 0 1315496 -395.44938 -395.44938 -1.056167e-09 -1.4233713e-09 -7.3687101e-10 -1.0082588e-09 -395.44938 0 Loop time of 1.7198 on 1 procs for 1034 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.449124428 -395.449380019 -395.449380019 Force two-norm initial, final = 0.217783 3.37872e-12 Force max component initial, final = 0.151925 1.70726e-12 Final line search alpha, max atom move = 1 1.70726e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4497 | 1.4497 | 1.4497 | 0.0 | 84.29 Neigh | 0.016717 | 0.016717 | 0.016717 | 0.0 | 0.97 Comm | 0.08923 | 0.08923 | 0.08923 | 0.0 | 5.19 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.06 Other | | 0.163 | | | 9.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1315496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315496 -395.42097 -395.42097 179.98023 117.92109 175.24399 246.77562 -395.42097 0 1315500 -395.42117 -395.42117 -63.24403 -225.99251 -117.30838 153.56879 -395.42117 0 1315600 -395.4216 -395.4216 -1.304865 -1.697739 -0.80647564 -1.4103803 -395.4216 0 1315700 -395.42161 -395.42161 -0.090008388 -0.069677758 -0.13872609 -0.061621315 -395.42161 0 1315800 -395.42161 -395.42161 -0.11467016 -0.15706163 0.037389876 -0.22433873 -395.42161 0 1315900 -395.42161 -395.42161 -0.068971782 -0.066276442 -0.073551914 -0.06708699 -395.42161 0 1316000 -395.42161 -395.42161 -0.00095320808 -0.0034656976 -0.0024558655 0.0030619389 -395.42161 0 1316100 -395.42161 -395.42161 0.0042768584 0.0023189754 0.0050367993 0.0054748006 -395.42161 0 1316200 -395.42161 -395.42161 -5.1564502e-05 0.0025039761 -0.0021459179 -0.00051275165 -395.42161 0 1316300 -395.42161 -395.42161 0.00018311749 0.00014626823 0.0003077205 9.5363737e-05 -395.42161 0 1316400 -395.42161 -395.42161 2.8849075e-08 -1.3479146e-07 1.6241462e-07 5.8924064e-08 -395.42161 0 1316500 -395.42161 -395.42161 9.1978433e-08 1.2605334e-07 3.9504513e-08 1.1037745e-07 -395.42161 0 1316600 -395.42161 -395.42161 2.5878571e-09 -1.6801641e-09 1.3164628e-09 8.1272727e-09 -395.42161 0 1316658 -395.42161 -395.42161 3.7649856e-11 2.1464199e-10 9.3349136e-10 -1.0351838e-09 -395.42161 0 Loop time of 1.19419 on 1 procs for 1162 steps with 116 atoms 90.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.420967129 -395.421606445 -395.421606445 Force two-norm initial, final = 0.396838 3.16549e-12 Force max component initial, final = 0.295964 1.2416e-12 Final line search alpha, max atom move = 1 1.2416e-12 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0133 | 1.0133 | 1.0133 | 0.0 | 84.85 Neigh | 0.017063 | 0.017063 | 0.017063 | 0.0 | 1.43 Comm | 0.04298 | 0.04298 | 0.04298 | 0.0 | 3.60 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.02 Modify | 0.0010738 | 0.0010738 | 0.0010738 | 0.0 | 0.09 Other | | 0.1195 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1316658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316658 -395.37355 -395.37355 220.06512 149.53245 199.50173 311.16118 -395.37355 0 1316700 -395.37442 -395.37442 -9.236367 -10.236434 -13.491429 -3.9812375 -395.37442 0 1316800 -395.37447 -395.37447 -0.17621189 -0.03502901 0.29493854 -0.78854521 -395.37447 0 1316900 -395.37447 -395.37447 1.2263032 0.17408974 0.8675038 2.6373162 -395.37447 0 1317000 -395.37447 -395.37447 -0.020999603 -0.011867628 0.015446269 -0.066577451 -395.37447 0 1317100 -395.37447 -395.37447 0.012855091 0.017121248 -0.011107981 0.032552007 -395.37447 0 1317200 -395.37447 -395.37447 0.0065167063 0.0074282352 0.0036965265 0.0084253571 -395.37447 0 1317300 -395.37447 -395.37447 0.00013979158 0.00010217434 3.7233097e-05 0.0002799673 -395.37447 0 1317400 -395.37447 -395.37447 4.7661047e-06 5.6898683e-06 4.1474553e-06 4.4609906e-06 -395.37447 0 1317500 -395.37447 -395.37447 1.9971836e-08 -4.4974856e-08 3.7093746e-08 6.7796618e-08 -395.37447 0 1317580 -395.37447 -395.37447 -5.7238933e-10 1.2741954e-10 1.0848581e-09 -2.9294456e-09 -395.37447 0 Loop time of 1.0586 on 1 procs for 922 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.373549527 -395.374471683 -395.374471683 Force two-norm initial, final = 0.486188 4.32757e-12 Force max component initial, final = 0.37326 3.51434e-12 Final line search alpha, max atom move = 1 3.51434e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87902 | 0.87902 | 0.87902 | 0.0 | 83.04 Neigh | 0.048741 | 0.048741 | 0.048741 | 0.0 | 4.60 Comm | 0.024251 | 0.024251 | 0.024251 | 0.0 | 2.29 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00088024 | 0.00088024 | 0.00088024 | 0.0 | 0.08 Other | | 0.1055 | | | 9.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1317580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317580 -395.31327 -395.31327 250.92557 164.88581 199.00599 388.88491 -395.31327 0 1317600 -395.31464 -395.31464 18.53058 12.681763 18.670062 24.239915 -395.31464 0 1317700 -395.31486 -395.31486 7.0736567 10.146717 4.0691712 7.005082 -395.31486 0 1317800 -395.31487 -395.31487 -0.7106894 0.015974242 -0.19162013 -1.9564223 -395.31487 0 1317900 -395.31487 -395.31487 0.29331523 -0.22478235 0.27749278 0.82723526 -395.31487 0 1318000 -395.31487 -395.31487 -0.17945268 -0.14331721 -0.18390996 -0.21113087 -395.31487 0 1318100 -395.31487 -395.31487 0.0082594502 0.0027483263 0.00036616182 0.021663863 -395.31487 0 1318200 -395.31487 -395.31487 -0.0057282078 -0.011968355 0.00050099028 -0.0057172589 -395.31487 0 1318300 -395.31487 -395.31487 -0.0003322851 0.00031126574 0.00077257603 -0.0020806971 -395.31487 0 1318400 -395.31487 -395.31487 -0.0028410511 -0.0014620831 -0.0033568667 -0.0037042036 -395.31487 0 1318500 -395.31487 -395.31487 2.3054116e-05 4.5835764e-05 9.6699493e-05 -7.3372908e-05 -395.31487 0 1318600 -395.31487 -395.31487 0.000107703 0.00013812827 6.9690348e-05 0.00011529039 -395.31487 0 1318700 -395.31487 -395.31487 7.530281e-06 7.375281e-06 7.2467466e-06 7.9688153e-06 -395.31487 0 1318800 -395.31487 -395.31487 1.5107682e-08 1.4244687e-08 1.5779098e-08 1.5299259e-08 -395.31487 0 1318892 -395.31487 -395.31487 1.1108999e-09 9.9016441e-10 1.4352942e-09 9.0724101e-10 -395.31487 0 Loop time of 1.31082 on 1 procs for 1312 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.313267212 -395.314868824 -395.314868824 Force two-norm initial, final = 0.57106 2.53511e-12 Force max component initial, final = 0.466615 1.72271e-12 Final line search alpha, max atom move = 1 1.72271e-12 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1481 | 1.1481 | 1.1481 | 0.0 | 87.59 Neigh | 0.030274 | 0.030274 | 0.030274 | 0.0 | 2.31 Comm | 0.032974 | 0.032974 | 0.032974 | 0.0 | 2.52 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.02 Modify | 0.0012164 | 0.0012164 | 0.0012164 | 0.0 | 0.09 Other | | 0.09797 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1318892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318892 -395.25226 -395.25226 264.22395 175.18699 188.94577 428.53909 -395.25226 0 1318900 -395.2537 -395.2537 27.657728 38.057401 31.678037 13.237747 -395.2537 0 1319000 -395.25433 -395.25433 -1.9295904 -2.2554518 -1.3807623 -2.1525572 -395.25433 0 1319100 -395.25434 -395.25434 -0.69127469 -0.92965513 0.24033839 -1.3845073 -395.25434 0 1319200 -395.25434 -395.25434 -0.099094641 -0.12481165 -0.030846453 -0.14162582 -395.25434 0 1319227 -395.25434 -395.25434 0.091331804 0.12323083 0.09117891 0.059585675 -395.25434 0 Loop time of 0.591618 on 1 procs for 335 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.252259715 -395.254338817 -395.254338817 Force two-norm initial, final = 0.612979 0.000202466 Force max component initial, final = 0.514357 0.000147948 Final line search alpha, max atom move = 1 0.000147948 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48683 | 0.48683 | 0.48683 | 0.0 | 82.29 Neigh | 0.053243 | 0.053243 | 0.053243 | 0.0 | 9.00 Comm | 0.010702 | 0.010702 | 0.010702 | 0.0 | 1.81 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.06 Other | | 0.04041 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 74 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 : 1319227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319227 -395.1973 -395.1973 200.54542 100.95483 177.79173 322.88971 -395.1973 0 1319300 -395.19841 -395.19841 3.94141 -2.0485613 9.7234666 4.1493248 -395.19841 0 1319400 -395.19843 -395.19843 0.17969501 0.51976583 0.40127084 -0.38195165 -395.19843 0 1319500 -395.19843 -395.19843 -0.42698677 -1.0541133 -0.9331115 0.7062645 -395.19843 0 1319600 -395.19843 -395.19843 -0.0085373167 -0.012460468 0.004871284 -0.018022767 -395.19843 0 1319700 -395.19843 -395.19843 0.006155734 0.005600888 0.00577922 0.007087094 -395.19843 0 1319800 -395.19843 -395.19843 0.0016672664 -0.0052734101 0.0086095736 0.0016656356 -395.19843 0 1319900 -395.19843 -395.19843 0.0003024367 -0.00097682597 0.00078179462 0.0011023414 -395.19843 0 1319997 -395.19843 -395.19843 2.643763e-06 2.3906908e-05 -2.1351602e-05 5.3759829e-06 -395.19843 0 Loop time of 1.17685 on 1 procs for 770 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.197301716 -395.198427463 -395.198427463 Force two-norm initial, final = 0.467387 5.15571e-08 Force max component initial, final = 0.387686 2.87118e-08 Final line search alpha, max atom move = 1 2.87118e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98718 | 0.98718 | 0.98718 | 0.0 | 83.88 Neigh | 0.054507 | 0.054507 | 0.054507 | 0.0 | 4.63 Comm | 0.03675 | 0.03675 | 0.03675 | 0.0 | 3.12 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00080323 | 0.00080323 | 0.00080323 | 0.0 | 0.07 Other | | 0.09745 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1319997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319997 -395.14943 -395.14943 144.21145 45.0274 145.75302 241.85394 -395.14943 0 1320000 -395.14947 -395.14947 53.782375 54.952844 52.361156 54.033126 -395.14947 0 1320100 -395.15002 -395.15002 -1.6096794 -1.4129329 -1.5856903 -1.8304152 -395.15002 0 1320200 -395.15002 -395.15002 0.71128947 0.80423832 0.77237087 0.55725923 -395.15002 0 1320300 -395.15002 -395.15002 0.20358653 0.087421645 0.065553444 0.4577845 -395.15002 0 1320400 -395.15002 -395.15002 -0.017393391 -0.015348503 0.0032006179 -0.040032287 -395.15002 0 1320500 -395.15002 -395.15002 0.079635637 0.17014149 0.067686918 0.0010785006 -395.15002 0 1320600 -395.15002 -395.15002 0.00042770462 -0.00083735835 0.0021119591 8.5131071e-06 -395.15002 0 1320700 -395.15002 -395.15002 1.2919047e-05 1.9564114e-05 2.5972714e-05 -6.7796871e-06 -395.15002 0 1320800 -395.15002 -395.15002 1.7425119e-08 -9.58537e-10 3.2866244e-08 2.0367651e-08 -395.15002 0 1320900 -395.15002 -395.15002 -7.5308069e-10 -5.5304969e-10 -5.9923584e-10 -1.1069566e-09 -395.15002 0 1320974 -395.15002 -395.15002 -1.5431052e-09 -1.5529514e-09 -9.9859739e-10 -2.0777668e-09 -395.15002 0 Loop time of 0.950096 on 1 procs for 977 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 = -395.149428583 -395.15002165 -395.15002165 Force two-norm initial, final = 0.348615 3.81078e-12 Force max component initial, final = 0.290468 2.49546e-12 Final line search alpha, max atom move = 1 2.49546e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81556 | 0.81556 | 0.81556 | 0.0 | 85.84 Neigh | 0.018169 | 0.018169 | 0.018169 | 0.0 | 1.91 Comm | 0.040781 | 0.040781 | 0.040781 | 0.0 | 4.29 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.10 Other | | 0.07447 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1320974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320974 -395.11336 -395.11336 90.181193 10.72738 82.812868 177.00333 -395.11336 0 1321000 -395.11359 -395.11359 -2.3211181 -7.6779946 2.8642807 -2.1496404 -395.11359 0 1321100 -395.11364 -395.11364 -1.4374599 0.45062225 -4.3415639 -0.42143816 -395.11364 0 1321200 -395.11364 -395.11364 0.21358623 0.15483697 0.082771788 0.40314993 -395.11364 0 1321300 -395.11364 -395.11364 0.09408051 0.10149108 0.15401072 0.026739728 -395.11364 0 1321400 -395.11364 -395.11364 0.17063059 0.091690929 0.34646073 0.073740104 -395.11364 0 1321500 -395.11364 -395.11364 0.0025051293 -0.00067265479 0.0070645355 0.0011235073 -395.11364 0 1321600 -395.11364 -395.11364 9.886552e-05 -7.4359054e-05 0.00021680173 0.00015415388 -395.11364 0 1321700 -395.11364 -395.11364 7.3300363e-06 1.2979441e-05 1.2840374e-05 -3.8297066e-06 -395.11364 0 1321800 -395.11364 -395.11364 -2.1533523e-08 -8.916692e-08 -1.0664141e-07 1.3120776e-07 -395.11364 0 1321900 -395.11364 -395.11364 -6.2762257e-10 -7.5315836e-10 -1.6239412e-11 -1.1134699e-09 -395.11364 0 1322000 -395.11364 -395.11364 1.6784205e-09 2.2076624e-09 -1.1087661e-09 3.9363653e-09 -395.11364 0 1322012 -395.11364 -395.11364 -7.1601916e-10 -1.8616213e-09 -4.7172101e-10 1.852848e-10 -395.11364 0 Loop time of 1.20932 on 1 procs for 1038 steps with 116 atoms 82.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113363517 -395.113638757 -395.113638757 Force two-norm initial, final = 0.237853 2.43536e-12 Force max component initial, final = 0.212626 2.23667e-12 Final line search alpha, max atom move = 1 2.23667e-12 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0794 | 1.0794 | 1.0794 | 0.0 | 89.26 Neigh | 0.020067 | 0.020067 | 0.020067 | 0.0 | 1.66 Comm | 0.026948 | 0.026948 | 0.026948 | 0.0 | 2.23 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.00096822 | 0.00096822 | 0.00096822 | 0.0 | 0.08 Other | | 0.0817 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 42 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 : 1322012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322012 -395.09271 -395.09271 32.777496 -14.350478 1.6683415 111.01462 -395.09271 0 1322100 -395.09279 -395.09279 -5.8471625 -4.7367253 -5.8258053 -6.9789569 -395.09279 0 1322200 -395.09279 -395.09279 0.15953257 0.14233675 0.19388378 0.14237718 -395.09279 0 1322300 -395.09279 -395.09279 0.01071364 0.017859668 0.007194277 0.0070869744 -395.09279 0 1322400 -395.09279 -395.09279 -9.7214543e-05 0.0012323128 -0.0015559459 3.1989506e-05 -395.09279 0 1322500 -395.09279 -395.09279 -8.8034711e-06 -5.8644205e-06 -5.3963191e-06 -1.5149674e-05 -395.09279 0 1322600 -395.09279 -395.09279 -2.3253114e-08 -1.5444884e-08 -4.6433152e-08 -7.881306e-09 -395.09279 0 1322700 -395.09279 -395.09279 1.0904142e-09 1.2466838e-08 -1.8140637e-08 8.9450411e-09 -395.09279 0 1322760 -395.09279 -395.09279 -8.6952939e-09 -3.4377106e-09 -1.4197338e-08 -8.4508328e-09 -395.09279 0 Loop time of 0.715807 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 = -395.092710726 -395.092790536 -395.092790536 Force two-norm initial, final = 0.135342 2.06975e-11 Force max component initial, final = 0.133376 1.70587e-11 Final line search alpha, max atom move = 1 1.70587e-11 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6229 | 0.6229 | 0.6229 | 0.0 | 87.02 Neigh | 0.01388 | 0.01388 | 0.01388 | 0.0 | 1.94 Comm | 0.019328 | 0.019328 | 0.019328 | 0.0 | 2.70 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.10 Other | | 0.05887 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1322760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322760 -395.08843 -395.08843 -27.626924 -41.906325 -79.184136 38.209688 -395.08843 0 1322800 -395.08848 -395.08848 -1.469005 -1.5762066 -3.0241979 0.19338957 -395.08848 0 1322900 -395.08848 -395.08848 1.1020258 0.19064539 2.1658605 0.94957154 -395.08848 0 1323000 -395.08848 -395.08848 -0.028884202 -0.41161643 0.14279309 0.18217073 -395.08848 0 1323100 -395.08848 -395.08848 -0.0064700101 0.050457168 -0.050853773 -0.019013425 -395.08848 0 1323200 -395.08848 -395.08848 -0.00045398763 -6.8417165e-05 -0.00014060974 -0.001152936 -395.08848 0 1323300 -395.08848 -395.08848 -0.00075657246 -0.0005384935 -0.0011552245 -0.0005759994 -395.08848 0 1323400 -395.08848 -395.08848 -2.1008362e-05 -2.9626885e-05 -1.630002e-05 -1.7098182e-05 -395.08848 0 1323406 -395.08848 -395.08848 -4.2732479e-06 -4.5236579e-06 -3.8821792e-06 -4.4139067e-06 -395.08848 0 Loop time of 0.797141 on 1 procs for 646 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.088431835 -395.08848332 -395.08848332 Force two-norm initial, final = 0.119176 1.04402e-08 Force max component initial, final = 0.095139 5.43511e-09 Final line search alpha, max atom move = 1 5.43511e-09 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69995 | 0.69995 | 0.69995 | 0.0 | 87.81 Neigh | 0.0029349 | 0.0029349 | 0.0029349 | 0.0 | 0.37 Comm | 0.028574 | 0.028574 | 0.028574 | 0.0 | 3.58 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00065255 | 0.00065255 | 0.00065255 | 0.0 | 0.08 Other | | 0.06487 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1323406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323406 -395.09887 -395.09887 -88.932879 -80.596051 -140.14865 -46.053933 -395.09887 0 1323500 -395.0991 -395.0991 0.67667839 -0.042390783 1.4973156 0.57511035 -395.0991 0 1323600 -395.0991 -395.0991 0.11829508 0.19368517 0.53688735 -0.37568729 -395.0991 0 1323700 -395.0991 -395.0991 0.22498441 0.29949691 0.28612638 0.089329929 -395.0991 0 1323800 -395.0991 -395.0991 0.0075206379 -0.0089027184 0.035777536 -0.0043129035 -395.0991 0 1323900 -395.0991 -395.0991 -0.0014117057 -0.0014388814 -0.00099440022 -0.0018018355 -395.0991 0 1324000 -395.0991 -395.0991 -9.0531461e-05 6.8376132e-05 -0.00071636889 0.00037639838 -395.0991 0 1324100 -395.0991 -395.0991 3.6411119e-05 1.435944e-05 3.9743919e-05 5.5129997e-05 -395.0991 0 1324186 -395.0991 -395.0991 2.5872249e-09 -5.1641143e-09 2.0062422e-10 1.2725165e-08 -395.0991 0 Loop time of 0.859815 on 1 procs for 780 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.098874955 -395.099102435 -395.099102435 Force two-norm initial, final = 0.20723 1.53111e-10 Force max component initial, final = 0.16838 3.16307e-11 Final line search alpha, max atom move = 0.5 1.58153e-11 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77311 | 0.77311 | 0.77311 | 0.0 | 89.92 Neigh | 0.0034115 | 0.0034115 | 0.0034115 | 0.0 | 0.40 Comm | 0.019607 | 0.019607 | 0.019607 | 0.0 | 2.28 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.02 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.08 Other | | 0.06283 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1324186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324186 -395.12097 -395.12097 -149.16733 -131.51284 -170.31948 -145.66966 -395.12097 0 1324200 -395.12154 -395.12154 5.2655624 23.343824 -15.942304 8.3951673 -395.12154 0 1324300 -395.12164 -395.12164 -1.0067328 -1.5305658 0.31521064 -1.8048432 -395.12164 0 1324400 -395.12164 -395.12164 -0.93285104 0.36636182 -2.9048457 -0.26006926 -395.12164 0 1324500 -395.12164 -395.12164 -0.077138831 -0.055816721 -0.1459161 -0.029683672 -395.12164 0 1324600 -395.12164 -395.12164 -0.054474372 0.068716453 0.50349206 -0.73563163 -395.12164 0 1324700 -395.12164 -395.12164 -0.048966045 0.13022707 -0.18975385 -0.087371359 -395.12164 0 1324800 -395.12164 -395.12164 -0.034194332 0.0052513694 -0.045620534 -0.06221383 -395.12164 0 1324900 -395.12164 -395.12164 -0.00018401839 -0.003408865 -0.0018992637 0.0047560735 -395.12164 0 1325000 -395.12164 -395.12164 0.0262662 0.032814981 0.017062152 0.028921465 -395.12164 0 1325100 -395.12164 -395.12164 0.0074302 0.010213732 0.0022843641 0.0097925036 -395.12164 0 1325184 -395.12164 -395.12164 0.0084211479 -0.0078874203 0.029589846 0.0035610185 -395.12164 0 Loop time of 0.932706 on 1 procs for 998 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 = -395.120967834 -395.121637623 -395.121637623 Force two-norm initial, final = 0.320623 3.99233e-05 Force max component initial, final = 0.204599 3.55385e-05 Final line search alpha, max atom move = 1 3.55385e-05 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82369 | 0.82369 | 0.82369 | 0.0 | 88.31 Neigh | 0.0069363 | 0.0069363 | 0.0069363 | 0.0 | 0.74 Comm | 0.024717 | 0.024717 | 0.024717 | 0.0 | 2.65 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.10 Other | | 0.07627 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1325184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325184 -395.15232 -395.15232 -225.051 -205.50327 -190.33373 -279.31601 -395.15232 0 1325200 -395.15372 -395.15372 -79.563037 -119.73342 30.820358 -149.77605 -395.15372 0 1325300 -395.15399 -395.15399 -1.8038639 -1.4433784 -4.6783832 0.71016997 -395.15399 0 1325400 -395.154 -395.154 0.1554271 -0.39017277 0.049422793 0.80703128 -395.154 0 1325500 -395.154 -395.154 -0.027024841 0.24260068 -0.14857964 -0.17509557 -395.154 0 1325600 -395.154 -395.154 -0.0057738669 -0.0045166513 -0.0091748745 -0.0036300748 -395.154 0 1325700 -395.154 -395.154 9.0104674e-05 0.00065471969 -0.0001916426 -0.00019276307 -395.154 0 1325800 -395.154 -395.154 1.1717311e-05 -2.4727855e-05 -0.0001112824 0.00017116218 -395.154 0 1325900 -395.154 -395.154 8.2105016e-07 8.3417755e-07 8.2659826e-07 8.0237467e-07 -395.154 0 1326000 -395.154 -395.154 -5.7686268e-09 -8.555405e-09 -1.3822286e-08 5.0718107e-09 -395.154 0 1326100 -395.154 -395.154 -3.3501195e-09 1.273554e-08 -1.3646876e-08 -9.1390228e-09 -395.154 0 1326144 -395.154 -395.154 2.8897891e-09 1.7492252e-09 1.0777864e-09 5.8423558e-09 -395.154 0 Loop time of 1.06247 on 1 procs for 960 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.15232194 -395.154000345 -395.154000345 Force two-norm initial, final = 0.487958 9.29959e-12 Force max component initial, final = 0.33545 7.01546e-12 Final line search alpha, max atom move = 1 7.01546e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91024 | 0.91024 | 0.91024 | 0.0 | 85.67 Neigh | 0.026876 | 0.026876 | 0.026876 | 0.0 | 2.53 Comm | 0.050058 | 0.050058 | 0.050058 | 0.0 | 4.71 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.09 Other | | 0.07413 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 61 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 : 1326144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326144 -395.19015 -395.19015 -232.50149 -193.88565 -208.99419 -294.62462 -395.19015 0 1326200 -395.19158 -395.19158 3.080221 3.5149829 2.5737851 3.1518951 -395.19158 0 1326300 -395.19162 -395.19162 -0.08310832 1.2966041 -1.3984115 -0.14751758 -395.19162 0 1326400 -395.19162 -395.19162 -0.066840661 -0.084433577 0.13363047 -0.24971887 -395.19162 0 1326500 -395.19162 -395.19162 0.11781287 0.016860393 0.12534161 0.2112366 -395.19162 0 1326600 -395.19162 -395.19162 -0.019460433 -0.00064973751 -0.055357625 -0.0023739372 -395.19162 0 1326700 -395.19162 -395.19162 -0.033384031 -0.066268204 -0.023554058 -0.010329832 -395.19162 0 1326775 -395.19162 -395.19162 0.011192946 0.014579167 0.017073979 0.0019256899 -395.19162 0 Loop time of 1.08957 on 1 procs for 631 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.190149502 -395.191620448 -395.191620448 Force two-norm initial, final = 0.504356 3.37003e-05 Force max component initial, final = 0.353705 2.04918e-05 Final line search alpha, max atom move = 1 2.04918e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91394 | 0.91394 | 0.91394 | 0.0 | 83.88 Neigh | 0.025167 | 0.025167 | 0.025167 | 0.0 | 2.31 Comm | 0.056217 | 0.056217 | 0.056217 | 0.0 | 5.16 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.06 Other | | 0.0935 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 62 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 : 1326775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326775 -395.22259 -395.22259 -184.74662 -127.40795 -211.75517 -215.07673 -395.22259 0 1326800 -395.22323 -395.22323 4.3804577 -10.013772 16.818977 6.3361683 -395.22323 0 1326900 -395.22329 -395.22329 4.9456432 7.498734 4.2919069 3.0462887 -395.22329 0 1327000 -395.22329 -395.22329 -0.90701233 -0.5477657 -1.6122258 -0.56104545 -395.22329 0 1327100 -395.22329 -395.22329 -0.14198287 -0.16975387 -0.18634182 -0.069852924 -395.22329 0 1327200 -395.22329 -395.22329 0.024928296 -0.013839023 -0.083008324 0.17163223 -395.22329 0 1327300 -395.22329 -395.22329 0.00030482718 -0.01026813 0.0014844151 0.0096981962 -395.22329 0 1327400 -395.22329 -395.22329 0.00026688219 0.016894875 -0.030249718 0.014155489 -395.22329 0 1327500 -395.22329 -395.22329 -2.5581071e-05 0.00019691644 0.00021857945 -0.0004922391 -395.22329 0 1327600 -395.22329 -395.22329 1.211825e-05 1.4347307e-05 1.5273131e-05 6.7343123e-06 -395.22329 0 1327700 -395.22329 -395.22329 8.2932986e-09 7.3543442e-09 7.7820316e-09 9.7435201e-09 -395.22329 0 1327788 -395.22329 -395.22329 -3.8985713e-09 -8.208943e-09 -7.9265685e-09 4.4397975e-09 -395.22329 0 Loop time of 0.971316 on 1 procs for 1013 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 = -395.22258504 -395.223290271 -395.223290271 Force two-norm initial, final = 0.40078 1.50814e-11 Force max component initial, final = 0.258119 9.84939e-12 Final line search alpha, max atom move = 1 9.84939e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83574 | 0.83574 | 0.83574 | 0.0 | 86.04 Neigh | 0.027097 | 0.027097 | 0.027097 | 0.0 | 2.79 Comm | 0.026642 | 0.026642 | 0.026642 | 0.0 | 2.74 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.10 Other | | 0.08067 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327788 -395.24151 -395.24151 -137.15288 -59.472959 -184.46433 -167.52136 -395.24151 0 1327800 -395.24186 -395.24186 -7.0085881 -29.733568 28.785051 -20.077247 -395.24186 0 1327900 -395.24194 -395.24194 0.95661908 0.19002438 0.8011123 1.8787206 -395.24194 0 1328000 -395.24194 -395.24194 0.093667981 -0.47978224 -0.038626088 0.79941227 -395.24194 0 1328100 -395.24194 -395.24194 0.025563691 0.12234058 0.23709502 -0.28274453 -395.24194 0 1328200 -395.24194 -395.24194 0.015024205 0.040825479 0.012232113 -0.0079849774 -395.24194 0 1328300 -395.24194 -395.24194 0.04864751 0.060807042 0.029002287 0.056133201 -395.24194 0 1328400 -395.24194 -395.24194 0.004250163 0.0013431146 0.0073949563 0.0040124182 -395.24194 0 1328500 -395.24194 -395.24194 0.024477838 0.032514285 0.024345271 0.016573958 -395.24194 0 1328600 -395.24194 -395.24194 0.0009548094 -0.00066125907 -0.00099409374 0.004519781 -395.24194 0 1328700 -395.24194 -395.24194 -1.5806309e-05 2.244434e-05 -1.0689991e-05 -5.9173276e-05 -395.24194 0 1328800 -395.24194 -395.24194 7.9720337e-08 -1.363584e-07 6.1967598e-08 3.1355182e-07 -395.24194 0 1328866 -395.24194 -395.24194 1.8668888e-08 2.5687036e-08 1.3616315e-08 1.6703313e-08 -395.24194 0 Loop time of 1.39117 on 1 procs for 1078 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.241507541 -395.241939519 -395.241939519 Force two-norm initial, final = 0.31301 4.42201e-11 Force max component initial, final = 0.221325 3.08124e-11 Final line search alpha, max atom move = 1 3.08124e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2397 | 1.2397 | 1.2397 | 0.0 | 89.11 Neigh | 0.015189 | 0.015189 | 0.015189 | 0.0 | 1.09 Comm | 0.028408 | 0.028408 | 0.028408 | 0.0 | 2.04 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.08 Other | | 0.1066 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1328866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328866 -395.24577 -395.24577 -57.21501 61.475066 -136.80077 -96.319326 -395.24577 0 1328900 -395.24594 -395.24594 1.6796626 0.99918085 1.4785059 2.561301 -395.24594 0 1329000 -395.24595 -395.24595 -0.39368863 0.13353967 -0.8234701 -0.49113545 -395.24595 0 1329100 -395.24595 -395.24595 0.19699183 0.18174088 0.23650806 0.17272655 -395.24595 0 1329200 -395.24595 -395.24595 0.011354402 -0.017102269 0.049130318 0.0020351576 -395.24595 0 1329298 -395.24595 -395.24595 0.00034844695 0.00054830182 -0.00395043 0.0044474691 -395.24595 0 Loop time of 0.608187 on 1 procs for 432 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.245774179 -395.245950448 -395.245950448 Force two-norm initial, final = 0.216726 7.55961e-06 Force max component initial, final = 0.164106 5.33519e-06 Final line search alpha, max atom move = 1 5.33519e-06 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49419 | 0.49419 | 0.49419 | 0.0 | 81.26 Neigh | 0.026444 | 0.026444 | 0.026444 | 0.0 | 4.35 Comm | 0.013238 | 0.013238 | 0.013238 | 0.0 | 2.18 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.08 Other | | 0.07374 | | | 12.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1329298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329298 -395.23442 -395.23442 56.51463 221.72813 -92.294182 40.109948 -395.23442 0 1329300 -395.23447 -395.23447 -28.121294 -39.404056 -20.358927 -24.600899 -395.23447 0 1329400 -395.23453 -395.23453 -0.39350068 -0.79441006 -0.23097704 -0.15511494 -395.23453 0 1329500 -395.23453 -395.23453 -0.56550627 -0.58717349 -1.1124 0.0030546969 -395.23453 0 1329600 -395.23453 -395.23453 -0.23754111 -0.3461948 -0.022253061 -0.34417548 -395.23453 0 1329700 -395.23453 -395.23453 -0.032735265 -0.047108464 -0.056114366 0.0050170352 -395.23453 0 1329800 -395.23453 -395.23453 -0.063370895 -0.06315694 -0.11639526 -0.010560486 -395.23453 0 1329900 -395.23453 -395.23453 -0.014332871 -0.027494246 0.0024939682 -0.017998336 -395.23453 0 1330000 -395.23453 -395.23453 -0.00737596 0.0012580925 -0.008243114 -0.015142858 -395.23453 0 1330100 -395.23453 -395.23453 0.000596829 0.00085976377 -0.0012112913 0.0021420145 -395.23453 0 1330198 -395.23453 -395.23453 8.9990344e-05 0.00017000915 -7.5791012e-05 0.0001757529 -395.23453 0 Loop time of 1.04583 on 1 procs for 900 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 = -395.234418127 -395.234528612 -395.234528612 Force two-norm initial, final = 0.292872 4.7881e-07 Force max component initial, final = 0.265961 2.10829e-07 Final line search alpha, max atom move = 1 2.10829e-07 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92316 | 0.92316 | 0.92316 | 0.0 | 88.27 Neigh | 0.0049334 | 0.0049334 | 0.0049334 | 0.0 | 0.47 Comm | 0.026641 | 0.026641 | 0.026641 | 0.0 | 2.55 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.0010979 | 0.0010979 | 0.0010979 | 0.0 | 0.10 Other | | 0.08981 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1330198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330198 -395.20529 -395.20529 187.09438 373.97949 -42.825485 230.12912 -395.20529 0 1330200 -395.20541 -395.20541 -45.475294 -52.723506 -30.855244 -52.847133 -395.20541 0 1330300 -395.20621 -395.20621 -0.098783196 0.64269529 -0.81058119 -0.12846368 -395.20621 0 1330400 -395.20621 -395.20621 0.36334114 0.025955885 0.81836655 0.24570099 -395.20621 0 1330500 -395.20621 -395.20621 -0.38639317 -0.55837855 -0.20912602 -0.39167494 -395.20621 0 1330600 -395.20621 -395.20621 -0.0064434261 -0.0018777249 -0.016337052 -0.0011155017 -395.20621 0 1330700 -395.20621 -395.20621 -0.0098135544 -0.0066179836 -0.020977893 -0.001844787 -395.20621 0 1330800 -395.20621 -395.20621 -0.00015790296 -2.0785733e-05 -0.00016202599 -0.00029089716 -395.20621 0 1330900 -395.20621 -395.20621 -1.7549738e-05 -2.3705599e-05 -5.432539e-06 -2.3511076e-05 -395.20621 0 1331000 -395.20621 -395.20621 -5.7240911e-09 -3.518909e-09 -4.6973406e-09 -8.9560237e-09 -395.20621 0 1331074 -395.20621 -395.20621 -1.5027695e-09 -4.6817339e-10 -1.2455348e-09 -2.7946002e-09 -395.20621 0 Loop time of 1.1207 on 1 procs for 876 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.205289295 -395.206214623 -395.206214623 Force two-norm initial, final = 0.535691 5.2646e-12 Force max component initial, final = 0.448619 3.35276e-12 Final line search alpha, max atom move = 1 3.35276e-12 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95832 | 0.95832 | 0.95832 | 0.0 | 85.51 Neigh | 0.032716 | 0.032716 | 0.032716 | 0.0 | 2.92 Comm | 0.027745 | 0.027745 | 0.027745 | 0.0 | 2.48 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.09 Other | | 0.1007 | | | 8.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1331074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331074 -395.16017 -395.16017 279.83039 428.91254 12.82897 397.74965 -395.16017 0 1331100 -395.16256 -395.16256 47.577973 15.817315 71.601734 55.314872 -395.16256 0 1331200 -395.16278 -395.16278 -11.357954 -16.941976 -2.9318965 -14.199988 -395.16278 0 1331300 -395.16278 -395.16278 -0.39454837 -0.71195346 -0.088772784 -0.38291888 -395.16278 0 1331400 -395.16278 -395.16278 0.45853785 0.43030406 0.12995752 0.81535198 -395.16278 0 1331500 -395.16279 -395.16279 0.16589436 0.10256995 0.096125071 0.29898807 -395.16279 0 1331600 -395.16279 -395.16279 -0.010928107 -0.014116888 0.093017268 -0.1116847 -395.16279 0 1331700 -395.16279 -395.16279 -0.011389355 -0.01435204 -0.020757146 0.00094112031 -395.16279 0 1331800 -395.16279 -395.16279 -0.0014152225 -0.0035031263 -0.0033089832 0.0025664421 -395.16279 0 1331900 -395.16279 -395.16279 0.0039342603 0.0016779777 0.0044221729 0.0057026301 -395.16279 0 1332000 -395.16279 -395.16279 -2.4410006e-05 0.00060363484 -0.00075951059 8.264573e-05 -395.16279 0 1332100 -395.16279 -395.16279 0.0023201682 0.0031912025 0.0020546326 0.0017146695 -395.16279 0 1332200 -395.16279 -395.16279 -1.9629988e-07 -1.0126056e-07 2.852498e-06 -3.340137e-06 -395.16279 0 1332300 -395.16279 -395.16279 -9.7354137e-09 -1.0847731e-08 -9.4380285e-09 -8.9204817e-09 -395.16279 0 1332351 -395.16279 -395.16279 -1.7818053e-09 -1.4787185e-08 3.0731057e-09 6.3686632e-09 -395.16279 0 Loop time of 1.82241 on 1 procs for 1277 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.160168124 -395.162785197 -395.162785197 Force two-norm initial, final = 0.716619 2.23898e-11 Force max component initial, final = 0.514654 1.77442e-11 Final line search alpha, max atom move = 1 1.77442e-11 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5454 | 1.5454 | 1.5454 | 0.0 | 84.80 Neigh | 0.048364 | 0.048364 | 0.048364 | 0.0 | 2.65 Comm | 0.073617 | 0.073617 | 0.073617 | 0.0 | 4.04 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0013502 | 0.0013502 | 0.0013502 | 0.0 | 0.07 Other | | 0.1534 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1332351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332351 -395.10581 -395.10581 305.47942 368.37635 61.761104 486.30079 -395.10581 0 1332400 -395.10974 -395.10974 17.289419 16.295856 17.615587 17.956814 -395.10974 0 1332500 -395.10986 -395.10986 -16.777292 -10.936359 -21.54733 -17.848187 -395.10986 0 1332600 -395.10988 -395.10988 0.18014287 -0.48710112 -0.44035917 1.4678889 -395.10988 0 1332700 -395.10988 -395.10988 -0.14711911 -0.19624378 -0.14418356 -0.10092998 -395.10988 0 1332800 -395.10988 -395.10988 0.0021640192 0.093959332 0.020288057 -0.10775533 -395.10988 0 1332900 -395.10988 -395.10988 -0.0049451841 0.0040697333 0.00097716179 -0.019882447 -395.10988 0 1333000 -395.10988 -395.10988 -0.0035688787 -0.016817723 0.0027830494 0.003328038 -395.10988 0 1333100 -395.10988 -395.10988 -0.011128053 -0.009373581 -0.03306786 0.009057282 -395.10988 0 1333200 -395.10988 -395.10988 -0.0022350318 -0.0036891321 -0.0026046955 -0.00041126791 -395.10988 0 1333300 -395.10988 -395.10988 -0.00141311 5.7161646e-05 -0.0030869739 -0.0012095178 -395.10988 0 1333305 -395.10988 -395.10988 0.0013095941 0.00069203064 -0.00025943485 0.0034961865 -395.10988 0 Loop time of 1.14824 on 1 procs for 954 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105813203 -395.109882782 -395.109882782 Force two-norm initial, final = 0.757792 5.18457e-06 Force max component initial, final = 0.583769 4.1973e-06 Final line search alpha, max atom move = 1 4.1973e-06 Iterations, force evaluations = 954 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98348 | 0.98348 | 0.98348 | 0.0 | 85.65 Neigh | 0.03775 | 0.03775 | 0.03775 | 0.0 | 3.29 Comm | 0.043343 | 0.043343 | 0.043343 | 0.0 | 3.77 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.08 Other | | 0.08248 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 87 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 : 1333305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333305 -395.04795 -395.04795 226.52099 172.00181 69.89618 437.66498 -395.04795 0 1333400 -395.05151 -395.05151 -2.2370257 -0.94989333 -4.1417952 -1.6193885 -395.05151 0 1333500 -395.05154 -395.05154 -0.042014456 2.1448689 -1.0721021 -1.1988102 -395.05154 0 1333600 -395.05154 -395.05154 0.76143866 0.50412698 0.61953121 1.1606578 -395.05154 0 1333700 -395.05154 -395.05154 0.10330744 0.084926368 0.098495248 0.12650071 -395.05154 0 1333800 -395.05154 -395.05154 -0.011528064 -0.14181384 -0.070066469 0.17729611 -395.05154 0 1333900 -395.05154 -395.05154 -0.07985127 -0.12524316 -0.1562512 0.041940548 -395.05154 0 1334000 -395.05154 -395.05154 -0.0024395577 -0.0090836749 -0.0048422362 0.006607238 -395.05154 0 1334100 -395.05154 -395.05154 6.8777227e-05 0.00018498253 0.0021724991 -0.00215115 -395.05154 0 1334200 -395.05154 -395.05154 3.2098869e-05 4.8209899e-05 1.1423761e-05 3.6662948e-05 -395.05154 0 1334300 -395.05154 -395.05154 -3.890283e-07 -3.2127098e-07 -4.1260883e-07 -4.3320509e-07 -395.05154 0 1334376 -395.05154 -395.05154 -3.340823e-09 2.4602431e-10 -2.2459365e-09 -8.0225569e-09 -395.05154 0 Loop time of 1.40306 on 1 procs for 1071 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.047950656 -395.051541322 -395.051541322 Force two-norm initial, final = 0.596 1.23569e-11 Force max component initial, final = 0.525649 9.63513e-12 Final line search alpha, max atom move = 1 9.63513e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 86.38 Neigh | 0.033672 | 0.033672 | 0.033672 | 0.0 | 2.40 Comm | 0.031982 | 0.031982 | 0.031982 | 0.0 | 2.28 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.02 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.08 Other | | 0.124 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 78 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 : 1334376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334376 -394.98657 -394.98657 130.70113 -68.809288 76.870089 384.04258 -394.98657 0 1334400 -394.98958 -394.98958 57.854052 89.906846 47.283355 36.371957 -394.98958 0 1334500 -394.98995 -394.98995 -1.160481 0.46985968 -0.34704717 -3.6042556 -394.98995 0 1334600 -394.98997 -394.98997 -0.096532038 0.20388811 -0.41469485 -0.078789377 -394.98997 0 1334700 -394.98997 -394.98997 -0.17356213 -0.32478213 -0.028199886 -0.16770437 -394.98997 0 1334800 -394.98997 -394.98997 0.0064558397 0.0033021672 0.023089509 -0.0070241569 -394.98997 0 1334900 -394.98997 -394.98997 0.0061324197 0.0020633526 0.0077367993 0.0085971072 -394.98997 0 1335000 -394.98997 -394.98997 0.0081852632 0.0061305557 -0.0035000227 0.021925256 -394.98997 0 1335100 -394.98997 -394.98997 0.0029673256 -0.032762603 -0.012643795 0.054308375 -394.98997 0 1335200 -394.98997 -394.98997 -0.0049087223 -0.010357446 -0.0050355753 0.00066685424 -394.98997 0 1335300 -394.98997 -394.98997 2.3707055e-05 0.00017669917 -0.00016954431 6.3966303e-05 -394.98997 0 1335400 -394.98997 -394.98997 -8.7026676e-11 4.6466448e-05 8.5928884e-06 -5.5059597e-05 -394.98997 0 1335500 -394.98997 -394.98997 -1.724203e-07 -1.6767477e-07 -1.9191601e-07 -1.576701e-07 -394.98997 0 1335600 -394.98997 -394.98997 1.9390932e-08 1.410842e-08 -1.0466236e-08 5.4530613e-08 -394.98997 0 1335601 -394.98997 -394.98997 -1.7089219e-08 -2.1531728e-08 -3.0086776e-08 3.5084806e-10 -394.98997 0 Loop time of 2.13769 on 1 procs for 1225 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.98656656 -394.98997093 -394.98997093 Force two-norm initial, final = 0.504508 4.51019e-11 Force max component initial, final = 0.461435 3.61569e-11 Final line search alpha, max atom move = 1 3.61569e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7675 | 1.7675 | 1.7675 | 0.0 | 82.68 Neigh | 0.10769 | 0.10769 | 0.10769 | 0.0 | 5.04 Comm | 0.051371 | 0.051371 | 0.051371 | 0.0 | 2.40 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.06 Other | | 0.2096 | | | 9.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 113 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 : 1335601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335601 -394.92545 -394.92545 73.838721 -223.28176 88.487305 356.31062 -394.92545 0 1335700 -394.92884 -394.92884 10.871148 15.025553 -0.69375197 18.281641 -394.92884 0 1335800 -394.92885 -394.92885 -0.041770848 -0.20328476 -0.18254062 0.26051284 -394.92885 0 1335900 -394.92885 -394.92885 0.88273207 0.89782285 0.88007324 0.87030011 -394.92885 0 1336000 -394.92885 -394.92885 0.63262583 0.90520646 0.2929131 0.69975794 -394.92885 0 1336100 -394.92885 -394.92885 0.0066546896 0.0095908985 -0.0025478325 0.012921003 -394.92885 0 1336200 -394.92885 -394.92885 0.011931523 -0.0057431859 0.019655652 0.021882104 -394.92885 0 1336300 -394.92885 -394.92885 0.0011393277 0.0021348208 -0.0013466421 0.0026298043 -394.92885 0 1336400 -394.92885 -394.92885 3.1298398e-08 1.0057428e-07 8.2448895e-08 -8.9127981e-08 -394.92885 0 1336480 -394.92885 -394.92885 -1.2148583e-09 1.0783633e-09 -5.5676061e-09 8.4466801e-10 -394.92885 0 Loop time of 1.00437 on 1 procs for 879 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.925445357 -394.928852937 -394.928852937 Force two-norm initial, final = 0.541214 3.04258e-11 Force max component initial, final = 0.428249 7.92028e-12 Final line search alpha, max atom move = 1 7.92028e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83467 | 0.83467 | 0.83467 | 0.0 | 83.10 Neigh | 0.034307 | 0.034307 | 0.034307 | 0.0 | 3.42 Comm | 0.045427 | 0.045427 | 0.045427 | 0.0 | 4.52 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.09 Other | | 0.08887 | | | 8.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1336480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336480 -394.8674 -394.8674 63.601073 -192.6748 76.047921 307.43009 -394.8674 0 1336500 -394.86986 -394.86986 8.4834788 -24.039279 36.348692 13.141023 -394.86986 0 1336600 -394.87014 -394.87014 6.2062519 13.81866 -6.1129944 10.91309 -394.87014 0 1336700 -394.87014 -394.87014 0.35233932 0.450909 0.49093675 0.1151722 -394.87014 0 1336800 -394.87014 -394.87014 0.50396167 0.41619798 0.94150325 0.15418377 -394.87014 0 1336900 -394.87014 -394.87014 0.10815283 -0.033096955 0.21285035 0.14470509 -394.87014 0 1337000 -394.87014 -394.87014 0.046065762 0.10539929 -0.0015220465 0.034320042 -394.87014 0 1337100 -394.87014 -394.87014 0.0061462315 0.013386338 0.00089029252 0.004162064 -394.87014 0 1337200 -394.87014 -394.87014 0.0076350245 0.0068038073 0.0073155717 0.0087856945 -394.87014 0 1337300 -394.87014 -394.87014 5.4672408e-06 -5.2880465e-05 9.6227413e-05 -2.6945225e-05 -394.87014 0 1337400 -394.87014 -394.87014 4.2987367e-05 3.8505557e-05 4.8956212e-05 4.1500333e-05 -394.87014 0 1337500 -394.87014 -394.87014 9.4537532e-06 8.3276625e-06 6.5292657e-06 1.3504331e-05 -394.87014 0 1337600 -394.87014 -394.87014 -6.3763677e-10 1.2065038e-09 3.653748e-10 -3.4847889e-09 -394.87014 0 1337689 -394.87014 -394.87014 -4.6182781e-09 -5.3878906e-09 -2.3752035e-09 -6.0917402e-09 -394.87014 0 Loop time of 1.34714 on 1 procs for 1209 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867396146 -394.870140481 -394.870140481 Force two-norm initial, final = 0.470394 1.05894e-11 Force max component initial, final = 0.369586 7.3222e-12 Final line search alpha, max atom move = 1 7.3222e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1877 | 1.1877 | 1.1877 | 0.0 | 88.16 Neigh | 0.022868 | 0.022868 | 0.022868 | 0.0 | 1.70 Comm | 0.033254 | 0.033254 | 0.033254 | 0.0 | 2.47 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.02 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.09 Other | | 0.1018 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1337689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337689 -394.87977 -394.87977 -39.86464 -28.193716 28.28399 -119.68419 -394.87977 0 1337700 -394.87988 -394.87988 -2.8128976 -43.723214 11.446456 23.838065 -394.87988 0 1337800 -394.87994 -394.87994 -5.3736543 -6.8246411 -3.983512 -5.3128099 -394.87994 0 1337900 -394.87994 -394.87994 -0.2473313 -0.29566974 -0.040719823 -0.40560434 -394.87994 0 1338000 -394.87994 -394.87994 -0.15273546 -0.3013482 -0.16179208 0.0049338916 -394.87994 0 1338100 -394.87994 -394.87994 -0.023921878 -0.093264318 0.02598561 -0.004486927 -394.87994 0 1338200 -394.87994 -394.87994 -0.02153051 0.010279463 -0.046320048 -0.028550945 -394.87994 0 1338300 -394.87994 -394.87994 -0.0067768471 -0.015009954 -0.00081598097 -0.0045046069 -394.87994 0 1338400 -394.87994 -394.87994 4.7833998e-05 4.2253287e-05 0.00025172254 -0.00015047383 -394.87994 0 1338500 -394.87994 -394.87994 6.2337777e-09 6.9934279e-09 9.1390592e-08 -7.9682686e-08 -394.87994 0 1338600 -394.87994 -394.87994 6.0749506e-09 -2.158788e-09 9.7646407e-09 1.0618999e-08 -394.87994 0 1338663 -394.87994 -394.87994 -1.437077e-09 -4.4911913e-11 -1.2099778e-09 -3.0563412e-09 -394.87994 0 Loop time of 1.15422 on 1 procs for 974 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.879770813 -394.879940013 -394.879940013 Force two-norm initial, final = 0.154434 4.46513e-12 Force max component initial, final = 0.143913 3.67525e-12 Final line search alpha, max atom move = 1 3.67525e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.013 | 1.013 | 1.013 | 0.0 | 87.76 Neigh | 0.014922 | 0.014922 | 0.014922 | 0.0 | 1.29 Comm | 0.027536 | 0.027536 | 0.027536 | 0.0 | 2.39 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.09 Other | | 0.09757 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 1338663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338663 -394.82541 -394.82541 94.598609 -87.661994 55.452507 316.00531 -394.82541 0 1338700 -394.828 -394.828 -7.1406551 -9.0068604 -8.5946002 -3.8205048 -394.828 0 1338800 -394.82813 -394.82813 -0.94453792 -0.54811024 -0.28535534 -2.0001482 -394.82813 0 1338900 -394.82813 -394.82813 0.067103155 -0.033989041 -0.10115205 0.33645056 -394.82813 0 1339000 -394.82813 -394.82813 -0.34957408 -0.36390366 -0.36377096 -0.32104764 -394.82813 0 1339100 -394.82813 -394.82813 -0.17412788 -0.02802232 -0.33681387 -0.15754744 -394.82813 0 1339200 -394.82813 -394.82813 -0.093531537 -0.13868736 -0.05378104 -0.088126212 -394.82813 0 1339300 -394.82813 -394.82813 -0.0080888861 0.012511798 -0.033781086 -0.0029973697 -394.82813 0 1339400 -394.82813 -394.82813 0.00047534884 0.00048787989 0.00047638868 0.00046177795 -394.82813 0 1339500 -394.82813 -394.82813 -4.8980503e-09 1.2538094e-08 -3.9143248e-08 1.1911003e-08 -394.82813 0 1339579 -394.82813 -394.82813 -4.57915e-09 -4.616123e-09 -5.9535544e-09 -3.1677726e-09 -394.82813 0 Loop time of 1.11812 on 1 procs for 916 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.825411698 -394.828128962 -394.828128962 Force two-norm initial, final = 0.427264 1.00541e-11 Force max component initial, final = 0.379945 7.15904e-12 Final line search alpha, max atom move = 1 7.15904e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92894 | 0.92894 | 0.92894 | 0.0 | 83.08 Neigh | 0.037256 | 0.037256 | 0.037256 | 0.0 | 3.33 Comm | 0.042292 | 0.042292 | 0.042292 | 0.0 | 3.78 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.08 Other | | 0.1085 | | | 9.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1339579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339579 -394.78087 -394.78087 117.49213 -25.421433 45.854498 332.04334 -394.78087 0 1339600 -394.78329 -394.78329 15.319983 17.943705 1.5384525 26.477793 -394.78329 0 1339700 -394.78354 -394.78354 -1.2759933 -5.0486595 -2.0326866 3.2533661 -394.78354 0 1339800 -394.78354 -394.78354 -0.43788483 -0.37943097 -0.44153096 -0.49269257 -394.78354 0 1339900 -394.78354 -394.78354 0.27038556 -0.012404492 0.75347449 0.070086683 -394.78354 0 1339962 -394.78354 -394.78354 0.0020816918 0.022515468 -0.012009123 -0.0042612696 -394.78354 0 Loop time of 0.820455 on 1 procs for 383 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.780866889 -394.783542959 -394.783542959 Force two-norm initial, final = 0.430379 3.40326e-05 Force max component initial, final = 0.399328 2.70893e-05 Final line search alpha, max atom move = 1 2.70893e-05 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68278 | 0.68278 | 0.68278 | 0.0 | 83.22 Neigh | 0.050844 | 0.050844 | 0.050844 | 0.0 | 6.20 Comm | 0.011797 | 0.011797 | 0.011797 | 0.0 | 1.44 Output | 0.015734 | 0.015734 | 0.015734 | 0.0 | 1.92 Modify | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.05 Other | | 0.05888 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1339962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339962 -394.7447 -394.7447 133.60003 15.247821 33.154892 352.39737 -394.7447 0 1340000 -394.74711 -394.74711 10.749822 12.60768 6.9020043 12.739784 -394.74711 0 1340100 -394.74724 -394.74724 1.9613706 1.6874257 1.8723216 2.3243644 -394.74724 0 1340200 -394.74725 -394.74725 0.62788632 -0.065267468 1.0334573 0.91546916 -394.74725 0 1340300 -394.74725 -394.74725 -0.17434142 -0.13454471 -0.29363233 -0.094847217 -394.74725 0 1340400 -394.74725 -394.74725 0.015273733 -0.019913213 0.0090278612 0.05670655 -394.74725 0 1340500 -394.74725 -394.74725 0.0014074699 0.0022916656 -1.9156094e-05 0.0019499003 -394.74725 0 1340600 -394.74725 -394.74725 5.4129121e-06 5.8928472e-06 -1.9501299e-05 2.9847188e-05 -394.74725 0 1340700 -394.74725 -394.74725 -5.1132419e-08 6.0165093e-07 -2.3996708e-06 1.6446226e-06 -394.74725 0 1340800 -394.74725 -394.74725 -1.5340811e-08 -1.4692929e-08 -1.3892217e-08 -1.7437288e-08 -394.74725 0 1340900 -394.74725 -394.74725 -1.0771346e-09 -7.0781683e-10 -2.6395859e-09 1.1599881e-10 -394.74725 0 1340975 -394.74725 -394.74725 4.4406076e-10 -2.2605777e-09 4.5328344e-10 3.1394765e-09 -394.74725 0 Loop time of 1.37062 on 1 procs for 1013 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.74469801 -394.747250262 -394.747250262 Force two-norm initial, final = 0.44866 4.79377e-12 Force max component initial, final = 0.423925 3.77656e-12 Final line search alpha, max atom move = 1 3.77656e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 82.33 Neigh | 0.075107 | 0.075107 | 0.075107 | 0.0 | 5.48 Comm | 0.044316 | 0.044316 | 0.044316 | 0.0 | 3.23 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.02 Modify | 0.0011466 | 0.0011466 | 0.0011466 | 0.0 | 0.08 Other | | 0.1214 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1340975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340975 -394.71748 -394.71748 138.36208 40.124062 16.149153 358.81304 -394.71748 0 1341000 -394.71943 -394.71943 -8.2245465 -13.056966 -4.7279453 -6.8887286 -394.71943 0 1341100 -394.71967 -394.71967 -1.6152067 0.22031975 14.902105 -19.968045 -394.71967 0 1341200 -394.71967 -394.71967 0.20780899 -0.63692773 0.70176074 0.55859397 -394.71967 0 1341300 -394.71968 -394.71968 -0.12889252 0.6090551 -0.7782413 -0.21749136 -394.71968 0 1341400 -394.71968 -394.71968 -0.187889 -0.22028101 -0.14972115 -0.19366484 -394.71968 0 1341500 -394.71968 -394.71968 0.0076603836 0.0046689161 0.0039355333 0.014376701 -394.71968 0 1341600 -394.71968 -394.71968 -0.010017301 -0.013700284 -0.01281081 -0.0035408096 -394.71968 0 1341664 -394.71968 -394.71968 -0.0001637085 -0.0013819878 -0.00088964793 0.0017805102 -394.71968 0 Loop time of 0.950675 on 1 procs for 689 steps with 116 atoms 85.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.717475564 -394.719675534 -394.719675534 Force two-norm initial, final = 0.452553 2.99036e-06 Force max component initial, final = 0.431771 2.14243e-06 Final line search alpha, max atom move = 1 2.14243e-06 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76763 | 0.76763 | 0.76763 | 0.0 | 80.75 Neigh | 0.088191 | 0.088191 | 0.088191 | 0.0 | 9.28 Comm | 0.024132 | 0.024132 | 0.024132 | 0.0 | 2.54 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.08 Other | | 0.06976 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1341664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341664 -394.69885 -394.69885 126.02561 49.775284 -3.15539 331.45693 -394.69885 0 1341700 -394.70034 -394.70034 8.5512184 19.047273 -5.2773499 11.883732 -394.70034 0 1341800 -394.70044 -394.70044 -1.9260325 -1.6372225 -2.62754 -1.5133349 -394.70044 0 1341900 -394.70044 -394.70044 0.92629536 0.26729619 1.5534548 0.95813506 -394.70044 0 1342000 -394.70044 -394.70044 0.45550729 0.95799546 0.89857871 -0.4900523 -394.70044 0 1342100 -394.70044 -394.70044 0.34917817 0.59448859 0.1241504 0.32889552 -394.70044 0 1342200 -394.70044 -394.70044 0.016748506 0.021529722 0.016251418 0.012464378 -394.70044 0 1342300 -394.70044 -394.70044 0.00046802309 0.0014185993 -0.00054383978 0.00052930978 -394.70044 0 1342400 -394.70044 -394.70044 1.950268e-05 1.7969571e-05 0.00018904366 -0.00014850519 -394.70044 0 1342500 -394.70044 -394.70044 3.3263317e-07 -1.5831895e-07 -4.0129328e-07 1.5575118e-06 -394.70044 0 1342600 -394.70044 -394.70044 5.6022734e-09 -3.450454e-08 2.6014405e-08 2.5296955e-08 -394.70044 0 1342700 -394.70044 -394.70044 -1.688224e-08 -1.2354606e-08 -7.3436413e-09 -3.0948472e-08 -394.70044 0 1342730 -394.70044 -394.70044 -2.4187151e-09 -6.042376e-09 -3.7467747e-09 2.5330053e-09 -394.70044 0 Loop time of 1.34734 on 1 procs for 1066 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698850964 -394.700441701 -394.700441701 Force two-norm initial, final = 0.416243 9.14764e-12 Force max component initial, final = 0.39897 7.27499e-12 Final line search alpha, max atom move = 1 7.27499e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1632 | 1.1632 | 1.1632 | 0.0 | 86.33 Neigh | 0.033699 | 0.033699 | 0.033699 | 0.0 | 2.50 Comm | 0.03355 | 0.03355 | 0.03355 | 0.0 | 2.49 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.001214 | 0.001214 | 0.001214 | 0.0 | 0.09 Other | | 0.1155 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 Neighbor list builds = 68 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 : 1342730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342730 -394.68738 -394.68738 100.47945 53.46592 -17.899231 265.87166 -394.68738 0 1342800 -394.68826 -394.68826 2.9490833 0.63345065 7.0982824 1.1155167 -394.68826 0 1342900 -394.68829 -394.68829 -0.046289687 0.14123583 -0.024206235 -0.25589866 -394.68829 0 1343000 -394.68829 -394.68829 0.33673875 0.69065131 0.16280013 0.15676479 -394.68829 0 1343100 -394.68829 -394.68829 0.03062515 0.011296311 0.096260825 -0.015681687 -394.68829 0 1343200 -394.68829 -394.68829 -0.0016848644 0.0027646074 -0.0044993398 -0.0033198608 -394.68829 0 1343300 -394.68829 -394.68829 0.0020189988 0.00198321 0.0024085553 0.0016652312 -394.68829 0 1343400 -394.68829 -394.68829 0.0056135132 0.0062034556 0.0045601126 0.0060769714 -394.68829 0 1343500 -394.68829 -394.68829 3.578978e-05 0.00030359589 0.00010552562 -0.00030175217 -394.68829 0 1343520 -394.68829 -394.68829 5.5831572e-05 5.6546615e-05 4.3599668e-05 6.7348434e-05 -394.68829 0 Loop time of 1.03047 on 1 procs for 790 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687380523 -394.688286161 -394.688286161 Force two-norm initial, final = 0.335629 1.18409e-07 Force max component initial, final = 0.320108 8.10818e-08 Final line search alpha, max atom move = 1 8.10818e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86173 | 0.86173 | 0.86173 | 0.0 | 83.62 Neigh | 0.064927 | 0.064927 | 0.064927 | 0.0 | 6.30 Comm | 0.025479 | 0.025479 | 0.025479 | 0.0 | 2.47 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.02 Modify | 0.00087595 | 0.00087595 | 0.00087595 | 0.0 | 0.09 Other | | 0.07729 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343520 -394.68119 -394.68119 65.659624 50.148499 -25.421032 172.2514 -394.68119 0 1343600 -394.68154 -394.68154 -0.41499721 -0.42087103 0.13133901 -0.9554596 -394.68154 0 1343700 -394.68154 -394.68154 -0.36816807 -0.23634896 -0.62184443 -0.24631082 -394.68154 0 1343800 -394.68154 -394.68154 -0.56174806 -0.068149626 -1.5680916 -0.04900292 -394.68154 0 1343900 -394.68154 -394.68154 -0.080242115 0.02522186 -0.045304288 -0.22064392 -394.68154 0 1344000 -394.68154 -394.68154 0.02057042 -0.0029057642 0.025769328 0.038847695 -394.68154 0 1344100 -394.68154 -394.68154 -0.01134017 0.012639031 -0.03959983 -0.0070597088 -394.68154 0 1344192 -394.68154 -394.68154 0.053830509 0.057485773 0.036107808 0.067897947 -394.68154 0 Loop time of 0.846045 on 1 procs for 672 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681188253 -394.681543852 -394.681543852 Force two-norm initial, final = 0.222841 0.000117249 Force max component initial, final = 0.20743 8.17611e-05 Final line search alpha, max atom move = 1 8.17611e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73565 | 0.73565 | 0.73565 | 0.0 | 86.95 Neigh | 0.013142 | 0.013142 | 0.013142 | 0.0 | 1.55 Comm | 0.020679 | 0.020679 | 0.020679 | 0.0 | 2.44 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.09 Other | | 0.0757 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1344192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344192 -394.67904 -394.67904 25.180102 38.683973 -28.233216 65.089548 -394.67904 0 1344200 -394.67907 -394.67907 -1.7921661 1.6231864 -0.36144359 -6.6382411 -394.67907 0 1344300 -394.67909 -394.67909 -1.4516495 -1.6620424 -0.13256499 -2.5603411 -394.67909 0 1344400 -394.67909 -394.67909 -0.63142883 -0.14453954 -0.20816858 -1.5415784 -394.67909 0 1344500 -394.67909 -394.67909 -0.46382455 -0.28460947 -0.15929361 -0.94757058 -394.67909 0 1344600 -394.67909 -394.67909 0.19818302 0.26572247 0.34345396 -0.014627379 -394.67909 0 1344700 -394.67909 -394.67909 0.047651054 0.0068961372 0.03803123 0.098025795 -394.67909 0 1344800 -394.67909 -394.67909 0.087962648 0.026755337 0.092449812 0.1446828 -394.67909 0 1344900 -394.67909 -394.67909 0.12076925 -0.099316124 -0.0019446158 0.4635685 -394.67909 0 1345000 -394.67909 -394.67909 0.055001198 0.062982586 0.09503621 0.0069847973 -394.67909 0 1345100 -394.67909 -394.67909 0.0082632445 -0.001209114 0.015753844 0.010245004 -394.67909 0 1345200 -394.67909 -394.67909 0.0073014471 0.0059762434 -0.00037665199 0.01630475 -394.67909 0 1345300 -394.67909 -394.67909 -0.0039463472 -0.0060157451 -0.0063006296 0.00047733323 -394.67909 0 1345400 -394.67909 -394.67909 -0.00012592543 -7.1915863e-05 0.00030473225 -0.00061059269 -394.67909 0 1345500 -394.67909 -394.67909 7.445705e-05 6.5688556e-05 8.6203064e-05 7.1479531e-05 -394.67909 0 1345600 -394.67909 -394.67909 -2.4122634e-06 -2.6414916e-06 -2.5101992e-06 -2.0850994e-06 -394.67909 0 1345680 -394.67909 -394.67909 -1.3521493e-09 7.0094961e-09 3.4881695e-09 -1.4554114e-08 -394.67909 0 Loop time of 1.80145 on 1 procs for 1488 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.679038566 -394.679094946 -394.679094946 Force two-norm initial, final = 0.0987528 3.31531e-11 Force max component initial, final = 0.0783922 1.75283e-11 Final line search alpha, max atom move = 1 1.75283e-11 Iterations, force evaluations = 1488 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5817 | 1.5817 | 1.5817 | 0.0 | 87.80 Neigh | 0.011026 | 0.011026 | 0.011026 | 0.0 | 0.61 Comm | 0.059661 | 0.059661 | 0.059661 | 0.0 | 3.31 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.02 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.10 Other | | 0.147 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1345680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345680 -394.68072 -394.68072 -15.762627 25.222342 -28.707135 -43.803088 -394.68072 0 1345700 -394.68076 -394.68076 2.1530603 3.5123042 2.7971038 0.14977299 -394.68076 0 1345800 -394.68077 -394.68077 0.57213565 2.5788905 -1.1501459 0.2876623 -394.68077 0 1345900 -394.68077 -394.68077 -0.26271699 -0.22531659 -0.35280039 -0.21003399 -394.68077 0 1346000 -394.68077 -394.68077 0.034856641 0.019747925 -0.018965019 0.10378702 -394.68077 0 1346100 -394.68077 -394.68077 0.00037060722 0.0097175915 -0.004577824 -0.0040279458 -394.68077 0 1346200 -394.68077 -394.68077 -4.962136e-05 -3.2657461e-05 -4.5634731e-05 -7.0571887e-05 -394.68077 0 1346300 -394.68077 -394.68077 -1.8833875e-09 -4.1390364e-08 -8.96916e-08 1.254318e-07 -394.68077 0 1346400 -394.68077 -394.68077 -2.6468145e-08 -3.2084444e-08 -3.0652875e-08 -1.6667116e-08 -394.68077 0 1346500 -394.68077 -394.68077 -2.5621111e-09 -4.7232213e-09 -7.9676185e-10 -2.1663502e-09 -394.68077 0 1346526 -394.68077 -394.68077 -2.4408893e-09 -1.3704157e-09 1.8077243e-09 -7.7599767e-09 -394.68077 0 Loop time of 1.47784 on 1 procs for 846 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.680719756 -394.68076861 -394.68076861 Force two-norm initial, final = 0.0720754 9.85965e-12 Force max component initial, final = 0.0527578 9.34647e-12 Final line search alpha, max atom move = 1 9.34647e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3039 | 1.3039 | 1.3039 | 0.0 | 88.23 Neigh | 0.012222 | 0.012222 | 0.012222 | 0.0 | 0.83 Comm | 0.060783 | 0.060783 | 0.060783 | 0.0 | 4.11 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.06 Other | | 0.09982 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1346526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346526 -394.68689 -394.68689 -56.001761 12.137577 -28.914915 -151.22795 -394.68689 0 1346600 -394.68722 -394.68722 7.0042947 -0.61429558 8.3571656 13.270014 -394.68722 0 1346700 -394.68723 -394.68723 -1.4013338 -0.44529582 -3.0187353 -0.73997011 -394.68723 0 1346800 -394.68723 -394.68723 0.33122052 0.37865083 0.19433717 0.42067356 -394.68723 0 1346900 -394.68723 -394.68723 0.14169728 0.20534833 0.083833799 0.13590971 -394.68723 0 1347000 -394.68723 -394.68723 0.0058702181 0.00079103383 0.0060804503 0.01073917 -394.68723 0 1347100 -394.68723 -394.68723 0.0050029642 0.0078999074 0.0030141827 0.0040948025 -394.68723 0 1347200 -394.68723 -394.68723 0.00061540945 0.00062574154 0.00081851951 0.00040196729 -394.68723 0 1347300 -394.68723 -394.68723 -9.378521e-05 -0.00010083755 -9.5463149e-05 -8.5054927e-05 -394.68723 0 1347390 -394.68723 -394.68723 1.5767861e-06 1.8418217e-06 2.4001805e-06 4.8835595e-07 -394.68723 0 Loop time of 1.15865 on 1 procs for 864 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686889934 -394.687229894 -394.687229894 Force two-norm initial, final = 0.191129 3.70892e-09 Force max component initial, final = 0.182137 2.89045e-09 Final line search alpha, max atom move = 1 2.89045e-09 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 86.98 Neigh | 0.017715 | 0.017715 | 0.017715 | 0.0 | 1.53 Comm | 0.024194 | 0.024194 | 0.024194 | 0.0 | 2.09 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.08 Other | | 0.1079 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1347390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347390 -394.69924 -394.69924 -93.360891 1.4713783 -30.541494 -251.01256 -394.69924 0 1347400 -394.69994 -394.69994 -0.056563542 -112.44948 78.554335 33.72545 -394.69994 0 1347500 -394.70015 -394.70015 -1.7541039 -0.62350169 -2.9790392 -1.6597707 -394.70015 0 1347600 -394.70016 -394.70016 0.23393127 0.16615659 0.29396592 0.2416713 -394.70016 0 1347700 -394.70016 -394.70016 -0.11408931 0.010691864 -0.33972909 -0.013230709 -394.70016 0 1347800 -394.70016 -394.70016 -0.013617811 -0.013043134 -0.015308776 -0.012501524 -394.70016 0 1347900 -394.70016 -394.70016 3.1883993e-05 -0.00026429786 0.00072625057 -0.00036630073 -394.70016 0 1347924 -394.70016 -394.70016 0.0027567161 0.0036974052 0.0014335128 0.0031392303 -394.70016 0 Loop time of 1.02973 on 1 procs for 534 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.699238607 -394.700159784 -394.700159784 Force two-norm initial, final = 0.312699 6.13945e-06 Force max component initial, final = 0.302282 4.45145e-06 Final line search alpha, max atom move = 1 4.45145e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84131 | 0.84131 | 0.84131 | 0.0 | 81.70 Neigh | 0.08604 | 0.08604 | 0.08604 | 0.0 | 8.36 Comm | 0.031121 | 0.031121 | 0.031121 | 0.0 | 3.02 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.05 Other | | 0.07058 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1347924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347924 -394.72022 -394.72022 -131.91806 -15.84729 -38.344025 -341.56286 -394.72022 0 1348000 -394.72196 -394.72196 0.70854301 1.6842519 0.89275155 -0.45137438 -394.72196 0 1348100 -394.72198 -394.72198 -0.66634344 -0.18205626 -1.6520529 -0.16492112 -394.72198 0 1348200 -394.72198 -394.72198 0.26588709 -0.063087662 0.37926115 0.48148779 -394.72198 0 1348300 -394.72198 -394.72198 -0.035465992 -0.045183828 -0.02562127 -0.035592878 -394.72198 0 1348400 -394.72198 -394.72198 0.035194304 0.072492078 0.0029307112 0.030160122 -394.72198 0 1348500 -394.72198 -394.72198 0.0049865154 0.0056886234 0.0048689579 0.004401965 -394.72198 0 1348600 -394.72198 -394.72198 0.0055687019 0.015593561 -0.0012710603 0.0023836045 -394.72198 0 1348700 -394.72198 -394.72198 0.00020187908 0.0010808811 0.00041784695 -0.00089309084 -394.72198 0 1348800 -394.72198 -394.72198 0.0002400946 0.00059398192 -9.9297766e-05 0.00022559965 -394.72198 0 1348900 -394.72198 -394.72198 1.6554669e-05 -4.5901867e-06 7.644945e-05 -2.2195255e-05 -394.72198 0 1349000 -394.72198 -394.72198 -2.0746186e-06 -3.7477191e-06 -3.024834e-07 -2.1736535e-06 -394.72198 0 1349100 -394.72198 -394.72198 5.8444889e-09 4.7533211e-09 8.1437788e-10 1.1965768e-08 -394.72198 0 1349200 -394.72198 -394.72198 -1.1259803e-08 -3.6220265e-09 -1.9847479e-08 -1.0309903e-08 -394.72198 0 1349300 -394.72198 -394.72198 -6.5072086e-10 -5.6982156e-10 -1.4167516e-09 3.4410576e-11 -394.72198 0 1349315 -394.72198 -394.72198 -4.5907915e-10 -3.6975381e-10 -9.4297698e-11 -9.1318594e-10 -394.72198 0 Loop time of 1.81725 on 1 procs for 1391 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.720219306 -394.72198118 -394.72198118 Force two-norm initial, final = 0.425734 2.39076e-12 Force max component initial, final = 0.411244 1.09957e-12 Final line search alpha, max atom move = 1 1.09957e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5396 | 1.5396 | 1.5396 | 0.0 | 84.72 Neigh | 0.028783 | 0.028783 | 0.028783 | 0.0 | 1.58 Comm | 0.041004 | 0.041004 | 0.041004 | 0.0 | 2.26 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.02 Modify | 0.0015705 | 0.0015705 | 0.0015705 | 0.0 | 0.09 Other | | 0.206 | | | 11.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1349315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349315 -394.75248 -394.75248 -169.69303 -35.19657 -52.717245 -421.16528 -394.75248 0 1349400 -394.75516 -394.75516 -2.9583079 -1.7166907 -7.4345766 0.2763437 -394.75516 0 1349500 -394.75522 -394.75522 1.4662354 0.27171997 3.9431192 0.18386709 -394.75522 0 1349600 -394.75522 -394.75522 -1.1053407 -0.95210361 -2.2102259 -0.15369244 -394.75522 0 1349700 -394.75522 -394.75522 0.023029512 0.01599819 0.02469853 0.028391815 -394.75522 0 1349800 -394.75522 -394.75522 0.0074484766 -0.0036042399 0.011227714 0.014721956 -394.75522 0 1349862 -394.75522 -394.75522 0.012808199 0.021845757 0.006801497 0.0097773433 -394.75522 0 Loop time of 0.739486 on 1 procs for 547 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.752482548 -394.755219941 -394.755219941 Force two-norm initial, final = 0.527333 3.66965e-05 Force max component initial, final = 0.506941 2.62844e-05 Final line search alpha, max atom move = 1 2.62844e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59697 | 0.59697 | 0.59697 | 0.0 | 80.73 Neigh | 0.040883 | 0.040883 | 0.040883 | 0.0 | 5.53 Comm | 0.017571 | 0.017571 | 0.017571 | 0.0 | 2.38 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.08 Other | | 0.08335 | | | 11.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1349862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349862 -394.79828 -394.79828 -194.49036 -36.783532 -67.275356 -479.41219 -394.79828 0 1349900 -394.80153 -394.80153 43.130225 31.162518 55.440381 42.787775 -394.80153 0 1350000 -394.80181 -394.80181 -0.60495595 1.7452125 -2.1728612 -1.3872192 -394.80181 0 1350100 -394.80182 -394.80182 0.024325 -0.098040084 0.23836151 -0.067346421 -394.80182 0 1350200 -394.80182 -394.80182 0.01182328 -0.014637902 -0.009957066 0.060064809 -394.80182 0 1350300 -394.80182 -394.80182 0.01718954 0.021797553 0.018075254 0.011695812 -394.80182 0 1350400 -394.80182 -394.80182 0.013831555 0.019747352 0.0036401814 0.018107132 -394.80182 0 1350500 -394.80182 -394.80182 0.0048503505 0.01127326 -0.00029883654 0.0035766286 -394.80182 0 1350600 -394.80182 -394.80182 8.4706537e-05 7.8514738e-05 8.1971105e-05 9.3633768e-05 -394.80182 0 1350700 -394.80182 -394.80182 3.4906158e-06 3.529628e-06 3.9513912e-06 2.9908283e-06 -394.80182 0 1350800 -394.80182 -394.80182 -3.2246951e-08 3.467683e-09 -4.3752585e-08 -5.6455952e-08 -394.80182 0 1350802 -394.80182 -394.80182 1.9548656e-10 -1.154288e-09 -3.335545e-10 2.0743021e-09 -394.80182 0 Loop time of 1.05182 on 1 procs for 940 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 = -394.798281299 -394.801818758 -394.801818758 Force two-norm initial, final = 0.601648 9.98391e-12 Force max component initial, final = 0.57684 2.80907e-12 Final line search alpha, max atom move = 1 2.80907e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8963 | 0.8963 | 0.8963 | 0.0 | 85.21 Neigh | 0.044968 | 0.044968 | 0.044968 | 0.0 | 4.28 Comm | 0.028013 | 0.028013 | 0.028013 | 0.0 | 2.66 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.0010016 | 0.0010016 | 0.0010016 | 0.0 | 0.10 Other | | 0.08132 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1350802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350802 -394.85828 -394.85828 -196.38771 -9.4988033 -75.874054 -503.79027 -394.85828 0 1350900 -394.86205 -394.86205 2.7972797 12.384522 21.87364 -25.866323 -394.86205 0 1351000 -394.86216 -394.86216 -0.31771547 -0.54958361 -0.16940477 -0.23415802 -394.86216 0 1351100 -394.86216 -394.86216 0.5818676 0.95461907 0.19991136 0.59107237 -394.86216 0 1351200 -394.86216 -394.86216 0.16857353 -0.073367128 0.14461424 0.43447349 -394.86216 0 1351300 -394.86216 -394.86216 0.13967481 0.064999679 -0.086455507 0.44048025 -394.86216 0 1351400 -394.86216 -394.86216 0.010342725 -0.035929867 0.031390641 0.0355674 -394.86216 0 1351500 -394.86216 -394.86216 -0.00192447 0.0119042 -0.0047574254 -0.012920184 -394.86216 0 1351600 -394.86216 -394.86216 -7.1079812e-05 -0.00039739834 0.00029674661 -0.00011258771 -394.86216 0 1351700 -394.86216 -394.86216 -4.9470731e-05 4.7472533e-05 -0.00011517594 -8.0708786e-05 -394.86216 0 1351800 -394.86216 -394.86216 -1.4033585e-06 -1.6652115e-06 -1.3327194e-06 -1.2121447e-06 -394.86216 0 1351900 -394.86216 -394.86216 -1.7625888e-08 -1.509118e-09 -3.7381038e-08 -1.3987508e-08 -394.86216 0 1351959 -394.86216 -394.86216 -3.4252493e-09 8.454022e-09 -4.7618652e-09 -1.3967905e-08 -394.86216 0 Loop time of 1.76333 on 1 procs for 1157 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.858278772 -394.862163884 -394.862163884 Force two-norm initial, final = 0.632475 2.09894e-11 Force max component initial, final = 0.605928 1.68015e-11 Final line search alpha, max atom move = 1 1.68015e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5271 | 1.5271 | 1.5271 | 0.0 | 86.60 Neigh | 0.062373 | 0.062373 | 0.062373 | 0.0 | 3.54 Comm | 0.049508 | 0.049508 | 0.049508 | 0.0 | 2.81 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0011876 | 0.0011876 | 0.0011876 | 0.0 | 0.07 Other | | 0.1229 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 94 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351959 -394.93075 -394.93075 -176.19195 53.480285 -79.513713 -502.54243 -394.93075 0 1352000 -394.93445 -394.93445 -18.585132 79.329575 -74.267687 -60.817284 -394.93445 0 1352100 -394.93467 -394.93467 10.338677 7.883135 4.6864971 18.446399 -394.93467 0 1352200 -394.93467 -394.93467 1.017872 1.4195093 -0.84807571 2.4821825 -394.93467 0 1352300 -394.93467 -394.93467 0.16063443 0.81809157 -0.26108952 -0.075098753 -394.93467 0 1352400 -394.93467 -394.93467 0.266107 0.67905319 0.12147704 -0.0022092287 -394.93467 0 1352500 -394.93467 -394.93467 0.039611628 -0.0044805754 0.073499026 0.049816433 -394.93467 0 1352600 -394.93467 -394.93467 0.042616436 0.063560661 0.026338725 0.037949923 -394.93467 0 1352700 -394.93467 -394.93467 0.27021943 0.07721164 0.42998249 0.30346416 -394.93467 0 1352800 -394.93467 -394.93467 0.0074402148 0.003164374 0.016836224 0.0023200467 -394.93467 0 1352827 -394.93467 -394.93467 -0.022232605 -0.035844241 0.0079759578 -0.038829532 -394.93467 0 Loop time of 0.942941 on 1 procs for 868 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.930753822 -394.934669952 -394.934669952 Force two-norm initial, final = 0.635978 6.44263e-05 Force max component initial, final = 0.604193 4.66912e-05 Final line search alpha, max atom move = 1 4.66912e-05 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78433 | 0.78433 | 0.78433 | 0.0 | 83.18 Neigh | 0.046212 | 0.046212 | 0.046212 | 0.0 | 4.90 Comm | 0.02983 | 0.02983 | 0.02983 | 0.0 | 3.16 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00079083 | 0.00079083 | 0.00079083 | 0.0 | 0.08 Other | | 0.0816 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 Neighbor list builds = 110 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352827 -395.01208 -395.01208 -143.88271 155.88044 -86.069811 -501.45876 -395.01208 0 1352900 -395.01608 -395.01608 9.9710706 34.125966 8.3656975 -12.578451 -395.01608 0 1353000 -395.01615 -395.01615 -0.62093707 0.52373598 2.2387762 -4.6253234 -395.01615 0 1353100 -395.01615 -395.01615 -0.14197155 -0.15958892 -0.25553131 -0.010794412 -395.01615 0 1353200 -395.01615 -395.01615 -0.0046631767 -0.058846452 -0.052926174 0.097783096 -395.01615 0 1353300 -395.01615 -395.01615 -0.046351895 -0.047047258 -0.069361062 -0.022647365 -395.01615 0 1353400 -395.01615 -395.01615 0.00071442418 -0.0037200435 0.0051662204 0.00069709573 -395.01615 0 Loop time of 0.548406 on 1 procs for 573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.012082942 -395.016149982 -395.016149982 Force two-norm initial, final = 0.660806 9.5383e-06 Force max component initial, final = 0.602686 6.20791e-06 Final line search alpha, max atom move = 1 6.20791e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46088 | 0.46088 | 0.46088 | 0.0 | 84.04 Neigh | 0.029284 | 0.029284 | 0.029284 | 0.0 | 5.34 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 2.84 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.10 Other | | 0.04201 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1353400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353400 -395.09781 -395.09781 -127.26366 193.21523 -85.180189 -489.82601 -395.09781 0 1353500 -395.10146 -395.10146 -4.2432542 -5.9929095 2.1169394 -8.8537926 -395.10146 0 1353600 -395.1015 -395.1015 -2.4828971 -5.032751 0.43445842 -2.8503987 -395.1015 0 1353700 -395.1015 -395.1015 0.98967569 0.92479133 0.95768252 1.0865532 -395.1015 0 1353800 -395.1015 -395.1015 0.025393172 0.050501324 0.041571579 -0.015893387 -395.1015 0 1353900 -395.1015 -395.1015 -0.0064488453 -0.0076489559 -0.0050276092 -0.0066699709 -395.1015 0 1354000 -395.1015 -395.1015 -0.00024726578 -0.00041016026 0.0013207706 -0.0016524077 -395.1015 0 1354100 -395.1015 -395.1015 0.00048056686 0.00074567966 0.00053349248 0.00016252845 -395.1015 0 1354200 -395.1015 -395.1015 1.6777016e-07 1.8333958e-07 2.9857196e-07 2.139892e-08 -395.1015 0 1354300 -395.1015 -395.1015 3.7123109e-09 6.0858574e-09 4.7248866e-09 3.2618877e-10 -395.1015 0 1354400 -395.1015 -395.1015 -3.318166e-10 -6.8731121e-10 2.751264e-10 -5.8326498e-10 -395.1015 0 1354449 -395.1015 -395.1015 -6.3918043e-10 -5.328607e-10 8.2292053e-11 -1.4669726e-09 -395.1015 0 Loop time of 1.03958 on 1 procs for 1049 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 = -395.097806615 -395.101499586 -395.101499586 Force two-norm initial, final = 0.661869 2.37265e-12 Force max component initial, final = 0.588544 1.7632e-12 Final line search alpha, max atom move = 1 1.7632e-12 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88921 | 0.88921 | 0.88921 | 0.0 | 85.54 Neigh | 0.040556 | 0.040556 | 0.040556 | 0.0 | 3.90 Comm | 0.028167 | 0.028167 | 0.028167 | 0.0 | 2.71 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00097418 | 0.00097418 | 0.00097418 | 0.0 | 0.09 Other | | 0.08047 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1354449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354449 -395.18097 -395.18097 -154.73607 49.421648 -65.87023 -447.75962 -395.18097 0 1354500 -395.18367 -395.18367 0.42868271 -10.775393 6.7416014 5.3198399 -395.18367 0 1354600 -395.1838 -395.1838 2.0130975 0.83279783 -6.3155082 11.522003 -395.1838 0 1354700 -395.1838 -395.1838 0.22196006 -0.037167228 0.55754889 0.14549851 -395.1838 0 1354800 -395.1838 -395.1838 -0.077623316 0.20870446 -0.28539324 -0.15618117 -395.1838 0 1354900 -395.1838 -395.1838 0.0080285034 0.0062316222 0.010285308 0.0075685797 -395.1838 0 1355000 -395.1838 -395.1838 0.0044629521 0.0065423848 0.0022266625 0.0046198091 -395.1838 0 1355100 -395.1838 -395.1838 0.0052744228 0.0098098731 -0.0009110029 0.0069243981 -395.1838 0 1355200 -395.1838 -395.1838 -4.9366819e-05 0.00030081717 -0.00038061519 -6.8302445e-05 -395.1838 0 1355300 -395.1838 -395.1838 7.8047451e-09 -6.616221e-08 3.4598917e-08 5.4977528e-08 -395.1838 0 1355400 -395.1838 -395.1838 -5.3703346e-09 7.0984257e-09 -2.1174624e-08 -2.0348049e-09 -395.1838 0 1355500 -395.1838 -395.1838 2.8759526e-08 2.2405787e-08 2.9515546e-08 3.4357244e-08 -395.1838 0 1355600 -395.1838 -395.1838 2.9128103e-09 2.984971e-09 1.0247477e-09 4.7287121e-09 -395.1838 0 1355605 -395.1838 -395.1838 -3.6515001e-09 -5.952158e-09 -2.0031804e-09 -2.9991618e-09 -395.1838 0 Loop time of 1.28035 on 1 procs for 1156 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.180969216 -395.18380004 -395.18380004 Force two-norm initial, final = 0.567506 9.03094e-12 Force max component initial, final = 0.537891 7.14717e-12 Final line search alpha, max atom move = 1 7.14717e-12 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0392 | 1.0392 | 1.0392 | 0.0 | 81.16 Neigh | 0.083521 | 0.083521 | 0.083521 | 0.0 | 6.52 Comm | 0.049443 | 0.049443 | 0.049443 | 0.0 | 3.86 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.02 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.09 Other | | 0.1069 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 200 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1355605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355605 -395.25579 -395.25579 -232.00811 -172.13059 -60.315851 -463.57789 -395.25579 0 1355700 -395.25884 -395.25884 -1.6213548 3.2257022 -13.380606 5.290839 -395.25884 0 1355800 -395.25886 -395.25886 1.7165399 4.3482227 -1.2319205 2.0333173 -395.25886 0 1355900 -395.25886 -395.25886 0.26494454 0.62828411 0.44026525 -0.27371572 -395.25886 0 1356000 -395.25886 -395.25886 0.23407752 1.2320805 -1.0108061 0.48095818 -395.25886 0 1356100 -395.25886 -395.25886 0.078174044 0.058300121 0.15644417 0.019777842 -395.25886 0 1356200 -395.25886 -395.25886 0.0026818302 0.0053571104 0.0024124438 0.00027593645 -395.25886 0 1356300 -395.25886 -395.25886 0.00044304726 0.00068357166 -0.00024744128 0.00089301141 -395.25886 0 1356400 -395.25886 -395.25886 4.691985e-07 5.5075385e-06 -6.3676845e-06 2.2677415e-06 -395.25886 0 1356500 -395.25886 -395.25886 1.291906e-08 1.7400787e-08 8.3142943e-09 1.3042099e-08 -395.25886 0 1356508 -395.25886 -395.25886 1.6320182e-09 1.3330909e-09 1.6876234e-09 1.8753404e-09 -395.25886 0 Loop time of 0.91215 on 1 procs for 903 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 = -395.255786885 -395.258861199 -395.258861199 Force two-norm initial, final = 0.618275 1.12173e-11 Force max component initial, final = 0.556774 2.25408e-12 Final line search alpha, max atom move = 1 2.25408e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77862 | 0.77862 | 0.77862 | 0.0 | 85.36 Neigh | 0.033293 | 0.033293 | 0.033293 | 0.0 | 3.65 Comm | 0.025461 | 0.025461 | 0.025461 | 0.0 | 2.79 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.10 Other | | 0.07367 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 80 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 : 1356508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356508 -395.32167 -395.32167 -295.48941 -332.34599 -60.020873 -494.10138 -395.32167 0 1356600 -395.32526 -395.32526 24.168944 11.595308 35.48667 25.424856 -395.32526 0 1356700 -395.3253 -395.3253 -0.50430346 -0.50898672 -1.8796445 0.87572081 -395.3253 0 1356800 -395.3253 -395.3253 -0.43937352 0.30430783 -0.96965033 -0.65277805 -395.3253 0 1356900 -395.3253 -395.3253 0.13808093 0.18030317 0.21369528 0.020244347 -395.3253 0 1357000 -395.3253 -395.3253 -0.38940285 -0.31861707 -0.81805926 -0.031532216 -395.3253 0 1357100 -395.3253 -395.3253 0.0073030609 0.005971992 0.0097333296 0.0062038611 -395.3253 0 1357200 -395.3253 -395.3253 0.00051142438 0.00048080185 0.0004513609 0.00060211041 -395.3253 0 1357300 -395.3253 -395.3253 1.788654e-08 -5.0689107e-08 -7.6572567e-08 1.8092129e-07 -395.3253 0 1357400 -395.3253 -395.3253 -1.6678825e-09 -4.0638473e-09 8.3630772e-11 -1.023431e-09 -395.3253 0 1357418 -395.3253 -395.3253 -1.9738549e-09 -9.0432371e-10 -2.0942074e-09 -2.9230336e-09 -395.3253 0 Loop time of 1.02777 on 1 procs for 910 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.321670455 -395.325301417 -395.325301417 Force two-norm initial, final = 0.737049 7.78436e-12 Force max component initial, final = 0.593248 3.50955e-12 Final line search alpha, max atom move = 1 3.50955e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89964 | 0.89964 | 0.89964 | 0.0 | 87.53 Neigh | 0.028214 | 0.028214 | 0.028214 | 0.0 | 2.75 Comm | 0.024974 | 0.024974 | 0.024974 | 0.0 | 2.43 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.09 Other | | 0.07391 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1357418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357418 -395.37709 -395.37709 -265.92381 -366.68856 -18.125937 -412.95694 -395.37709 0 1357500 -395.3794 -395.3794 4.4664407 -17.292764 15.941685 14.750402 -395.3794 0 1357600 -395.37944 -395.37944 -0.53538425 -0.65929255 -1.2508035 0.30394335 -395.37944 0 1357700 -395.37944 -395.37944 0.036678101 -0.39343247 0.73418628 -0.23071951 -395.37944 0 1357800 -395.37944 -395.37944 -0.16524282 0.44786159 -0.55867142 -0.38491863 -395.37944 0 1357900 -395.37944 -395.37944 0.014238145 0.0088296764 -0.0010284466 0.034913207 -395.37944 0 1357923 -395.37944 -395.37944 -0.0094800546 -0.034513088 0.0040389688 0.0020339551 -395.37944 0 Loop time of 0.503346 on 1 procs for 505 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 = -395.377091428 -395.379436779 -395.379436779 Force two-norm initial, final = 0.676308 6.85582e-05 Force max component initial, final = 0.495619 4.14197e-05 Final line search alpha, max atom move = 1 4.14197e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40298 | 0.40298 | 0.40298 | 0.0 | 80.06 Neigh | 0.047921 | 0.047921 | 0.047921 | 0.0 | 9.52 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 2.99 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.10 Other | | 0.03683 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 112 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 : 1357923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357923 -395.41392 -395.41392 -170.92735 -322.32975 42.097285 -232.54959 -395.41392 0 1358000 -395.4146 -395.4146 -5.8518004 15.643786 -15.331161 -17.868027 -395.4146 0 1358100 -395.41461 -395.41461 0.63349055 0.21016959 0.89175561 0.79854645 -395.41461 0 1358200 -395.41462 -395.41462 -0.44657975 -0.55990218 0.16608722 -0.9459243 -395.41462 0 1358300 -395.41462 -395.41462 0.095013245 0.10954421 -0.30801216 0.48350768 -395.41462 0 1358400 -395.41462 -395.41462 -0.0055953086 0.023449688 0.0031987189 -0.043434332 -395.41462 0 1358500 -395.41462 -395.41462 -0.067111639 -0.057531434 -0.057336648 -0.086466834 -395.41462 0 1358600 -395.41462 -395.41462 0.0024403347 0.0034445967 0.0068693271 -0.0029929198 -395.41462 0 1358700 -395.41462 -395.41462 -0.00095665883 -0.00094508133 -0.00090136643 -0.0010235287 -395.41462 0 1358800 -395.41462 -395.41462 -0.0001833345 -0.00020449347 -0.00013198726 -0.00021352278 -395.41462 0 1358900 -395.41462 -395.41462 -1.4782867e-06 -1.077691e-06 -1.609304e-06 -1.7478651e-06 -395.41462 0 1359000 -395.41462 -395.41462 1.520768e-09 8.5707441e-09 2.0933909e-10 -4.2177793e-09 -395.41462 0 1359028 -395.41462 -395.41462 -6.5284616e-09 9.0640388e-09 -2.6588953e-08 -2.0604708e-09 -395.41462 0 Loop time of 1.07206 on 1 procs for 1105 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 = -395.413924589 -395.414615827 -395.414615827 Force two-norm initial, final = 0.484429 3.45707e-11 Force max component initial, final = 0.386723 3.1885e-11 Final line search alpha, max atom move = 1 3.1885e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94285 | 0.94285 | 0.94285 | 0.0 | 87.95 Neigh | 0.016059 | 0.016059 | 0.016059 | 0.0 | 1.50 Comm | 0.027821 | 0.027821 | 0.027821 | 0.0 | 2.60 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.10 Other | | 0.08401 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1359028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359028 -395.42765 -395.42765 -33.3578 -172.60562 91.312972 -18.780747 -395.42765 0 1359100 -395.42773 -395.42773 0.23086943 -1.8428488 3.5495568 -1.0140996 -395.42773 0 1359200 -395.42773 -395.42773 -0.77646629 -0.63567284 -1.9263292 0.23260315 -395.42773 0 1359300 -395.42773 -395.42773 -0.11541853 -0.13277194 -0.17798979 -0.035493849 -395.42773 0 1359400 -395.42773 -395.42773 -0.087403545 -0.1053794 -0.082429005 -0.074402232 -395.42773 0 1359500 -395.42773 -395.42773 0.016221738 0.01304778 0.025008714 0.010608719 -395.42773 0 1359600 -395.42773 -395.42773 5.953851e-05 2.6111827e-05 0.00018280407 -3.0300365e-05 -395.42773 0 1359700 -395.42773 -395.42773 7.3616344e-05 9.603882e-05 3.1112543e-05 9.3697669e-05 -395.42773 0 1359800 -395.42773 -395.42773 3.2070561e-09 -3.3293904e-08 7.5833608e-09 3.5331711e-08 -395.42773 0 1359900 -395.42773 -395.42773 -1.1090524e-08 -1.6570835e-08 -1.2063521e-08 -4.6372159e-09 -395.42773 0 1359902 -395.42773 -395.42773 1.4772303e-09 3.0989849e-09 1.7709109e-09 -4.3820479e-10 -395.42773 0 Loop time of 0.811404 on 1 procs for 874 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 = -395.427646471 -395.427734936 -395.427734936 Force two-norm initial, final = 0.236298 5.90386e-12 Force max component initial, final = 0.207042 3.71802e-12 Final line search alpha, max atom move = 1 3.71802e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71671 | 0.71671 | 0.71671 | 0.0 | 88.33 Neigh | 0.0093212 | 0.0093212 | 0.0093212 | 0.0 | 1.15 Comm | 0.021089 | 0.021089 | 0.021089 | 0.0 | 2.60 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.00075078 | 0.00075078 | 0.00075078 | 0.0 | 0.09 Other | | 0.06333 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 1359902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359902 -395.41908 -395.41908 99.670258 2.9180698 137.77381 158.3189 -395.41908 0 1360000 -395.41946 -395.41946 1.7460863 1.9693195 0.39746085 2.8714785 -395.41946 0 1360100 -395.41946 -395.41946 1.6848441 0.94915824 0.88688705 3.2184871 -395.41946 0 1360200 -395.41946 -395.41946 0.38237983 0.2520798 -0.14412374 1.0391834 -395.41946 0 1360300 -395.41946 -395.41946 -0.14744545 -0.27668073 -0.063120641 -0.10253498 -395.41946 0 1360400 -395.41946 -395.41946 -0.0035676108 0.00092546608 -0.0077916883 -0.00383661 -395.41946 0 1360500 -395.41946 -395.41946 0.0040504164 -4.0037137e-05 0.008973485 0.0032178014 -395.41946 0 1360600 -395.41946 -395.41946 0.00048475135 0.00013190141 0.00082949386 0.00049285879 -395.41946 0 1360700 -395.41946 -395.41946 2.6321975e-08 4.080181e-08 1.8905888e-08 1.9258226e-08 -395.41946 0 1360729 -395.41946 -395.41946 2.2002642e-07 1.216022e-07 1.355441e-07 4.0293296e-07 -395.41946 0 Loop time of 0.76921 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 = -395.41907897 -395.419463353 -395.419463353 Force two-norm initial, final = 0.259373 5.32356e-10 Force max component initial, final = 0.189896 4.83304e-10 Final line search alpha, max atom move = 1 4.83304e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67175 | 0.67175 | 0.67175 | 0.0 | 87.33 Neigh | 0.014345 | 0.014345 | 0.014345 | 0.0 | 1.86 Comm | 0.020557 | 0.020557 | 0.020557 | 0.0 | 2.67 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.10 Other | | 0.06163 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1360729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360729 -395.38966 -395.38966 176.0786 102.40039 169.3068 256.5286 -395.38966 0 1360800 -395.39037 -395.39037 -1.573978 -3.4742079 0.63637242 -1.8840986 -395.39037 0 1360900 -395.39039 -395.39039 -1.04998 -2.4032104 1.2491201 -1.9958498 -395.39039 0 1361000 -395.39039 -395.39039 -0.0049126536 -0.057663129 -0.0026345408 0.045559709 -395.39039 0 1361100 -395.39039 -395.39039 0.022767281 0.040203737 0.0064961586 0.021601946 -395.39039 0 1361200 -395.39039 -395.39039 0.00059388634 0.00039712946 0.00078723024 0.00059729931 -395.39039 0 1361300 -395.39039 -395.39039 0.00016561195 0.00038688928 0.00012045363 -1.0507067e-05 -395.39039 0 1361400 -395.39039 -395.39039 0.00017090055 9.0382931e-05 0.00035927951 6.3039219e-05 -395.39039 0 1361500 -395.39039 -395.39039 2.399552e-10 -3.0715828e-07 3.4509731e-07 -3.7219167e-08 -395.39039 0 1361521 -395.39039 -395.39039 3.7640511e-07 4.9007603e-07 3.4275542e-07 2.9638389e-07 -395.39039 0 Loop time of 0.783599 on 1 procs for 792 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.389664838 -395.390392244 -395.390392244 Force two-norm initial, final = 0.397541 8.1201e-10 Force max component initial, final = 0.307728 5.88018e-10 Final line search alpha, max atom move = 1 5.88018e-10 Iterations, force evaluations = 792 1583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67507 | 0.67507 | 0.67507 | 0.0 | 86.15 Neigh | 0.022493 | 0.022493 | 0.022493 | 0.0 | 2.87 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 2.75 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.10 Other | | 0.06351 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1361521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361521 -395.34193 -395.34193 207.01785 129.03339 174.97953 317.04063 -395.34193 0 1361600 -395.34291 -395.34291 0.89758701 3.9206724 -5.7699247 4.5420133 -395.34291 0 1361700 -395.34294 -395.34294 -0.63500698 -1.1840803 -0.25920327 -0.46173734 -395.34294 0 1361800 -395.34294 -395.34294 -0.45904565 -0.86923105 -0.48373165 -0.024174256 -395.34294 0 1361900 -395.34294 -395.34294 -0.48258041 -0.22235272 -0.31400621 -0.91138231 -395.34294 0 1362000 -395.34294 -395.34294 -0.072483735 -0.14126174 0.0040040163 -0.08019348 -395.34294 0 1362100 -395.34294 -395.34294 -0.062715424 -0.076177511 -0.0035069417 -0.10846182 -395.34294 0 1362200 -395.34294 -395.34294 -0.062104575 -0.016549472 -0.10820887 -0.061555382 -395.34294 0 1362300 -395.34294 -395.34294 -0.00097018686 0.001743845 -0.0014794401 -0.0031749656 -395.34294 0 1362400 -395.34294 -395.34294 -0.00010699785 -0.00021576818 -0.0004090487 0.00030382332 -395.34294 0 1362500 -395.34294 -395.34294 -1.3551354e-05 -5.1190091e-05 -8.6530039e-05 9.7066068e-05 -395.34294 0 1362539 -395.34294 -395.34294 1.6543334e-06 -8.6783696e-06 1.2545563e-05 1.0958069e-06 -395.34294 0 Loop time of 1.16385 on 1 procs for 1018 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.341925829 -395.342937616 -395.342937616 Force two-norm initial, final = 0.470752 1.86477e-08 Force max component initial, final = 0.380392 1.50554e-08 Final line search alpha, max atom move = 1 1.50554e-08 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97959 | 0.97959 | 0.97959 | 0.0 | 84.17 Neigh | 0.041792 | 0.041792 | 0.041792 | 0.0 | 3.59 Comm | 0.050486 | 0.050486 | 0.050486 | 0.0 | 4.34 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.013682 | 0.013682 | 0.013682 | 0.0 | 1.18 Other | | 0.07808 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1362539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362539 -395.28334 -395.28334 241.22313 158.26874 164.42188 400.97877 -395.28334 0 1362600 -395.28505 -395.28505 -1.9566355 -9.4028977 -6.1783675 9.7113588 -395.28505 0 1362700 -395.2851 -395.2851 3.6931342 7.8457661 1.3799731 1.8536634 -395.2851 0 1362800 -395.2851 -395.2851 1.0436789 1.413517 2.3196687 -0.60214913 -395.2851 0 1362900 -395.2851 -395.2851 -1.1926167 -1.3123939 -2.0493947 -0.21606155 -395.2851 0 1363000 -395.2851 -395.2851 0.068795917 0.052927728 0.10939409 0.044065933 -395.2851 0 1363100 -395.2851 -395.2851 -0.0044855823 -0.0019414939 0.0054456251 -0.016960878 -395.2851 0 1363200 -395.2851 -395.2851 -0.0095234894 -0.0013968422 0.030391091 -0.057564717 -395.2851 0 1363300 -395.2851 -395.2851 0.0043640851 0.0051515402 0.0038687893 0.004071926 -395.2851 0 1363400 -395.2851 -395.2851 0.00015794001 0.00028605828 -0.00012166828 0.00030943005 -395.2851 0 1363500 -395.2851 -395.2851 0.00040569243 7.3378266e-05 0.0008407261 0.00030297292 -395.2851 0 1363600 -395.2851 -395.2851 4.6033558e-06 1.3406624e-06 8.0280472e-06 4.4413577e-06 -395.2851 0 1363700 -395.2851 -395.2851 -3.1339192e-09 -5.3849058e-09 -1.0860251e-08 6.8433996e-09 -395.2851 0 1363795 -395.2851 -395.2851 1.281953e-09 5.8271098e-09 8.4932634e-10 -2.830577e-09 -395.2851 0 Loop time of 1.23582 on 1 procs for 1256 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 = -395.283337664 -395.285100448 -395.285100448 Force two-norm initial, final = 0.566267 1.34126e-11 Force max component initial, final = 0.481217 6.99484e-12 Final line search alpha, max atom move = 1 6.99484e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0619 | 1.0619 | 1.0619 | 0.0 | 85.93 Neigh | 0.030945 | 0.030945 | 0.030945 | 0.0 | 2.50 Comm | 0.031642 | 0.031642 | 0.031642 | 0.0 | 2.56 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.10 Other | | 0.1099 | | | 8.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 76 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 : 1363795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363795 -395.22589 -395.22589 233.71122 152.41459 142.87244 405.84664 -395.22589 0 1363800 -395.22695 -395.22695 260.71071 57.517917 102.21004 622.40417 -395.22695 0 1363900 -395.22772 -395.22772 -4.0949605 2.4361158 -1.1476714 -13.573326 -395.22772 0 1364000 -395.22772 -395.22772 -0.081826457 -0.3140202 0.072144082 -0.0036032497 -395.22772 0 1364100 -395.22772 -395.22772 0.036305401 0.0401833 -0.043579054 0.11231196 -395.22772 0 1364200 -395.22772 -395.22772 0.038517726 0.03914104 0.038275723 0.038136416 -395.22772 0 1364300 -395.22772 -395.22772 0.013552993 0.010082603 -0.0043944918 0.034970868 -395.22772 0 1364381 -395.22772 -395.22772 -0.014055444 -0.014896126 -0.010736339 -0.016533866 -395.22772 0 Loop time of 0.606918 on 1 procs for 586 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 = -395.225889392 -395.227723183 -395.227723183 Force two-norm initial, final = 0.560904 3.68958e-05 Force max component initial, final = 0.487206 1.98486e-05 Final line search alpha, max atom move = 1 1.98486e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50749 | 0.50749 | 0.50749 | 0.0 | 83.62 Neigh | 0.032493 | 0.032493 | 0.032493 | 0.0 | 5.35 Comm | 0.017116 | 0.017116 | 0.017116 | 0.0 | 2.82 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.02 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.09 Other | | 0.04914 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1364381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364381 -395.17387 -395.17387 161.22142 71.472729 121.47712 290.71443 -395.17387 0 1364400 -395.1746 -395.1746 -16.668476 -38.419218 13.648496 -25.234704 -395.1746 0 1364500 -395.17472 -395.17472 -4.1572821 -7.0616657 0.2512841 -5.6614648 -395.17472 0 1364600 -395.17473 -395.17473 0.35854097 0.44697149 0.20435727 0.42429416 -395.17473 0 1364700 -395.17473 -395.17473 -0.58963211 -1.0689012 0.098175266 -0.79817038 -395.17473 0 1364800 -395.17473 -395.17473 0.040494534 -0.016275081 0.067618734 0.07013995 -395.17473 0 1364900 -395.17473 -395.17473 0.092909056 0.086563904 0.10657382 0.085589443 -395.17473 0 1365000 -395.17473 -395.17473 0.019579123 0.013365559 0.019700828 0.025670983 -395.17473 0 1365100 -395.17473 -395.17473 -0.0020577069 0.00065141439 -0.0062244408 -0.00060009421 -395.17473 0 1365200 -395.17473 -395.17473 -0.00069965933 -0.0027944942 -0.00017157422 0.00086709043 -395.17473 0 1365300 -395.17473 -395.17473 -0.00088346283 -0.001292547 -0.00042512646 -0.00093271504 -395.17473 0 1365400 -395.17473 -395.17473 -1.4365851e-05 3.9340682e-05 2.3176028e-05 -0.00010561426 -395.17473 0 1365477 -395.17473 -395.17473 5.9801746e-08 1.3262519e-06 9.258107e-07 -2.0726574e-06 -395.17473 0 Loop time of 1.07273 on 1 procs for 1096 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 = -395.173866838 -395.174732795 -395.174732795 Force two-norm initial, final = 0.395941 3.89394e-09 Force max component initial, final = 0.349098 2.4889e-09 Final line search alpha, max atom move = 1 2.4889e-09 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92263 | 0.92263 | 0.92263 | 0.0 | 86.01 Neigh | 0.032806 | 0.032806 | 0.032806 | 0.0 | 3.06 Comm | 0.029207 | 0.029207 | 0.029207 | 0.0 | 2.72 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.03 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.10 Other | | 0.08673 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 79 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 : 1365477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365477 -395.12853 -395.12853 118.95902 29.89319 102.56666 224.41723 -395.12853 0 1365500 -395.12893 -395.12893 13.160142 9.6121508 0.88120654 28.987068 -395.12893 0 1365600 -395.12899 -395.12899 0.51968613 0.25635612 0.76068022 0.54202205 -395.12899 0 1365700 -395.129 -395.129 -0.14337835 -0.32199911 -0.31263106 0.20449513 -395.129 0 1365800 -395.129 -395.129 -0.12278911 0.0080642751 -0.013448469 -0.36298315 -395.129 0 1365900 -395.129 -395.129 0.0018557461 -0.024856352 0.012691884 0.017731707 -395.129 0 1366000 -395.129 -395.129 0.00059919881 0.001245516 -0.00040033095 0.00095241135 -395.129 0 1366100 -395.129 -395.129 0.00045262013 0.00047784951 0.00055233251 0.00032767838 -395.129 0 1366200 -395.129 -395.129 1.1105608e-07 2.4041518e-06 -3.0809588e-06 1.0099752e-06 -395.129 0 1366300 -395.129 -395.129 2.845767e-08 2.8960244e-08 2.6867425e-08 2.9545342e-08 -395.129 0 1366400 -395.129 -395.129 3.1415995e-09 2.5074607e-09 3.6654555e-09 3.2518824e-09 -395.129 0 1366432 -395.129 -395.129 -6.8419126e-11 2.9313704e-10 1.055406e-11 -5.0894847e-10 -395.129 0 Loop time of 1.05234 on 1 procs for 955 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128528344 -395.128995919 -395.128995919 Force two-norm initial, final = 0.303369 1.0097e-12 Force max component initial, final = 0.269544 6.11281e-13 Final line search alpha, max atom move = 1 6.11281e-13 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88558 | 0.88558 | 0.88558 | 0.0 | 84.15 Neigh | 0.069013 | 0.069013 | 0.069013 | 0.0 | 6.56 Comm | 0.024821 | 0.024821 | 0.024821 | 0.0 | 2.36 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.02 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.09 Other | | 0.07183 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 66 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 : 1366432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366432 -395.09423 -395.09423 82.346177 8.5592668 64.080222 174.39904 -395.09423 0 1366500 -395.09446 -395.09446 -0.32103878 1.2845664 -0.90594834 -1.3417344 -395.09446 0 1366600 -395.09447 -395.09447 -1.5440121 -0.038586686 -1.481277 -3.1121726 -395.09447 0 1366700 -395.09447 -395.09447 -0.015617308 -0.016504439 -0.010067195 -0.020280291 -395.09447 0 1366800 -395.09447 -395.09447 -4.6452279e-05 -0.00044937773 0.00010636214 0.00020365874 -395.09447 0 1366900 -395.09447 -395.09447 -0.00028089701 -0.00022603866 -0.00052828702 -8.8365342e-05 -395.09447 0 1367000 -395.09447 -395.09447 -2.4111112e-06 -1.1689077e-06 -3.1202322e-06 -2.9441937e-06 -395.09447 0 1367100 -395.09447 -395.09447 -3.6611079e-09 3.6136626e-09 -8.8293158e-09 -5.7676704e-09 -395.09447 0 1367158 -395.09447 -395.09447 -1.4152177e-09 -2.1324552e-09 -9.0037953e-10 -1.2128183e-09 -395.09447 0 Loop time of 0.708022 on 1 procs for 726 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 = -395.094229691 -395.094471227 -395.094471227 Force two-norm initial, final = 0.226025 4.27337e-12 Force max component initial, final = 0.209503 2.56207e-12 Final line search alpha, max atom move = 1 2.56207e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60703 | 0.60703 | 0.60703 | 0.0 | 85.74 Neigh | 0.020159 | 0.020159 | 0.020159 | 0.0 | 2.85 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 3.58 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.02 Modify | 0.00066876 | 0.00066876 | 0.00066876 | 0.0 | 0.09 Other | | 0.05466 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 49 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 : 1367158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367158 -395.0742 -395.0742 38.436896 -9.1249414 5.3950591 119.04057 -395.0742 0 1367200 -395.07427 -395.07427 -1.4540046 -1.4455195 -0.97028507 -1.9462093 -395.07427 0 1367300 -395.07428 -395.07428 -1.0659728 -1.5520727 -1.9106432 0.26479762 -395.07428 0 1367400 -395.07428 -395.07428 -0.030314793 -0.084275812 0.11352727 -0.12019583 -395.07428 0 1367500 -395.07428 -395.07428 -0.0085900806 -0.020645783 -0.037997335 0.032872876 -395.07428 0 1367570 -395.07428 -395.07428 -0.0022867401 -0.0017545886 -0.005386232 0.00028060014 -395.07428 0 Loop time of 0.433441 on 1 procs for 412 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07419527 -395.074280581 -395.074280581 Force two-norm initial, final = 0.144436 9.49685e-06 Force max component initial, final = 0.143019 6.4719e-06 Final line search alpha, max atom move = 1 6.4719e-06 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37043 | 0.37043 | 0.37043 | 0.0 | 85.46 Neigh | 0.018899 | 0.018899 | 0.018899 | 0.0 | 4.36 Comm | 0.011432 | 0.011432 | 0.011432 | 0.0 | 2.64 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.02 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.09 Other | | 0.0322 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1367570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367570 -395.06943 -395.06943 -7.9241833 -27.98972 -51.806591 56.023761 -395.06943 0 1367600 -395.06947 -395.06947 -1.6831882 2.5449571 -3.2763491 -4.3181725 -395.06947 0 1367700 -395.06948 -395.06948 -0.22013468 -0.44042735 -0.31067389 0.090697198 -395.06948 0 1367800 -395.06948 -395.06948 -0.17169597 -0.12670612 -0.15219767 -0.23618411 -395.06948 0 1367900 -395.06948 -395.06948 -0.012660084 0.029352035 -0.025938784 -0.041393504 -395.06948 0 1368000 -395.06948 -395.06948 -0.018656111 0.026015493 -0.042784127 -0.039199698 -395.06948 0 1368100 -395.06948 -395.06948 -0.026203112 -0.031185745 -0.010417293 -0.037006298 -395.06948 0 1368200 -395.06948 -395.06948 -0.0076462994 -0.018827006 0.00061206465 -0.004723957 -395.06948 0 1368300 -395.06948 -395.06948 0.029185814 0.0050005176 0.047517898 0.035039027 -395.06948 0 1368345 -395.06948 -395.06948 -0.0040749529 -0.0046313295 -0.0024975221 -0.0050960072 -395.06948 0 Loop time of 0.777013 on 1 procs for 775 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 = -395.06943488 -395.069477679 -395.069477679 Force two-norm initial, final = 0.0996081 8.94387e-06 Force max component initial, final = 0.0673128 6.1222e-06 Final line search alpha, max atom move = 1 6.1222e-06 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68759 | 0.68759 | 0.68759 | 0.0 | 88.49 Neigh | 0.0051031 | 0.0051031 | 0.0051031 | 0.0 | 0.66 Comm | 0.019977 | 0.019977 | 0.019977 | 0.0 | 2.57 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00074601 | 0.00074601 | 0.00074601 | 0.0 | 0.10 Other | | 0.06343 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1368345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368345 -395.07877 -395.07877 -52.160713 -52.738547 -86.716391 -17.0272 -395.07877 0 1368400 -395.07891 -395.07891 -1.2815831 -0.77575152 -2.2087179 -0.86027995 -395.07891 0 1368500 -395.07891 -395.07891 -0.95054697 -1.1610091 -0.3559424 -1.3346894 -395.07891 0 1368600 -395.07891 -395.07891 -0.388194 -0.41251757 -0.10824343 -0.64382101 -395.07891 0 1368700 -395.07891 -395.07891 -0.16399492 -0.24690135 -0.00069835572 -0.24438506 -395.07891 0 1368800 -395.07891 -395.07891 -0.016172458 -0.032380899 -0.033822525 0.017686049 -395.07891 0 1368900 -395.07891 -395.07891 0.029434114 0.086948301 0.047447378 -0.046093336 -395.07891 0 1369000 -395.07891 -395.07891 -0.010748624 -0.013827652 -0.0084101206 -0.010008099 -395.07891 0 1369100 -395.07891 -395.07891 0.00048084923 0.0024705682 -0.0026091509 0.0015811304 -395.07891 0 1369200 -395.07891 -395.07891 9.0186032e-07 1.384082e-05 -1.5760965e-05 4.6257266e-06 -395.07891 0 1369300 -395.07891 -395.07891 3.598367e-07 4.5912268e-06 3.3157443e-06 -6.827461e-06 -395.07891 0 1369400 -395.07891 -395.07891 1.1632117e-07 -1.4969861e-06 -7.1337564e-06 8.979706e-06 -395.07891 0 1369500 -395.07891 -395.07891 6.9748086e-09 -4.9608749e-09 4.8909434e-08 -2.3024133e-08 -395.07891 0 1369600 -395.07891 -395.07891 1.2981075e-09 -5.122252e-10 3.7033125e-09 7.0323535e-10 -395.07891 0 1369652 -395.07891 -395.07891 6.2273959e-09 6.7681819e-09 6.7253531e-09 5.1886527e-09 -395.07891 0 Loop time of 1.25061 on 1 procs for 1307 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 = -395.078774242 -395.078914234 -395.078914234 Force two-norm initial, final = 0.129623 1.32774e-11 Force max component initial, final = 0.104189 8.13162e-12 Final line search alpha, max atom move = 1 8.13162e-12 Iterations, force evaluations = 1307 2614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1042 | 1.1042 | 1.1042 | 0.0 | 88.29 Neigh | 0.0029755 | 0.0029755 | 0.0029755 | 0.0 | 0.24 Comm | 0.032685 | 0.032685 | 0.032685 | 0.0 | 2.61 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0012434 | 0.0012434 | 0.0012434 | 0.0 | 0.10 Other | | 0.1092 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1369652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369652 -395.09954 -395.09954 -108.61226 -99.229205 -112.21325 -114.39431 -395.09954 0 1369700 -395.1 -395.1 -4.796183 -11.604419 3.9871793 -6.7713092 -395.1 0 1369800 -395.10002 -395.10002 0.3954902 0.45327275 0.38638996 0.3468079 -395.10002 0 1369900 -395.10002 -395.10002 0.014224994 0.16608102 0.048073542 -0.17147958 -395.10002 0 1370000 -395.10002 -395.10002 -0.19105059 0.10559707 -0.45426673 -0.22448212 -395.10002 0 1370100 -395.10002 -395.10002 -0.20167862 -0.20353299 -0.30053279 -0.10097009 -395.10002 0 1370200 -395.10002 -395.10002 0.022687979 0.017993581 0.040426569 0.0096437878 -395.10002 0 1370300 -395.10002 -395.10002 -0.0074680184 -0.0074331384 -0.022208376 0.0072374587 -395.10002 0 1370400 -395.10002 -395.10002 -0.0022543239 0.013297248 -0.015366737 -0.0046934827 -395.10002 0 1370500 -395.10002 -395.10002 -0.00020197327 -7.3853242e-05 -0.00023939597 -0.00029267059 -395.10002 0 1370600 -395.10002 -395.10002 -1.7114326e-05 5.36799e-05 -0.00016018802 5.5165142e-05 -395.10002 0 1370700 -395.10002 -395.10002 1.4705709e-06 1.2980438e-07 -2.8788304e-06 7.1607387e-06 -395.10002 0 1370800 -395.10002 -395.10002 1.3380158e-07 7.8044665e-08 1.1578258e-07 2.0757749e-07 -395.10002 0 1370875 -395.10002 -395.10002 -1.1711478e-08 -1.2213839e-08 -8.5325682e-09 -1.4388028e-08 -395.10002 0 Loop time of 1.13685 on 1 procs for 1223 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 = -395.099538489 -395.100018234 -395.100018234 Force two-norm initial, final = 0.235469 2.55227e-11 Force max component initial, final = 0.137431 1.72837e-11 Final line search alpha, max atom move = 1 1.72837e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99589 | 0.99589 | 0.99589 | 0.0 | 87.60 Neigh | 0.014603 | 0.014603 | 0.014603 | 0.0 | 1.28 Comm | 0.030512 | 0.030512 | 0.030512 | 0.0 | 2.68 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.02 Modify | 0.0011346 | 0.0011346 | 0.0011346 | 0.0 | 0.10 Other | | 0.09447 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1370875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370875 -395.12906 -395.12906 -192.4827 -178.50714 -144.58422 -254.35676 -395.12906 0 1370900 -395.13037 -395.13037 -8.6764981 37.839142 26.172867 -90.041503 -395.13037 0 1371000 -395.13051 -395.13051 -1.119091 -1.3617943 -1.0648561 -0.93062264 -395.13051 0 1371100 -395.13051 -395.13051 0.3714443 0.45289967 0.96511152 -0.30367828 -395.13051 0 1371200 -395.13051 -395.13051 1.0255313 1.325926 0.67484458 1.0758232 -395.13051 0 1371300 -395.13051 -395.13051 0.036953408 0.050075529 0.15337702 -0.092592323 -395.13051 0 1371400 -395.13051 -395.13051 -0.0036723958 -0.0020905326 -0.0063347472 -0.0025919076 -395.13051 0 1371500 -395.13051 -395.13051 -0.024099292 -0.010272114 -0.034743543 -0.027282219 -395.13051 0 1371600 -395.13051 -395.13051 -0.00018945142 0.0010875827 0.00096882369 -0.0026247607 -395.13051 0 1371700 -395.13051 -395.13051 -3.5809159e-05 5.6295772e-05 -0.00018295057 1.9227319e-05 -395.13051 0 1371800 -395.13051 -395.13051 -1.0261529e-05 -4.4402191e-05 1.0381705e-06 1.2579434e-05 -395.13051 0 1371900 -395.13051 -395.13051 -7.1896031e-07 -9.2274157e-07 -2.1466209e-07 -1.0194773e-06 -395.13051 0 1372000 -395.13051 -395.13051 1.9564687e-08 1.6667295e-08 1.5951923e-09 4.0431574e-08 -395.13051 0 1372013 -395.13051 -395.13051 1.6123351e-08 1.9319112e-08 1.5485904e-08 1.3565036e-08 -395.13051 0 Loop time of 1.0502 on 1 procs for 1138 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 = -395.129062146 -395.130514164 -395.130514164 Force two-norm initial, final = 0.424797 3.90147e-11 Force max component initial, final = 0.305525 2.32016e-11 Final line search alpha, max atom move = 1 2.32016e-11 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91084 | 0.91084 | 0.91084 | 0.0 | 86.73 Neigh | 0.023571 | 0.023571 | 0.023571 | 0.0 | 2.24 Comm | 0.028654 | 0.028654 | 0.028654 | 0.0 | 2.73 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.10 Other | | 0.08591 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1372013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372013 -395.16559 -395.16559 -227.69992 -193.38496 -175.83062 -313.88418 -395.16559 0 1372100 -395.16727 -395.16727 0.07584401 -3.6559868 1.8879218 1.995597 -395.16727 0 1372200 -395.16729 -395.16729 1.3890976 0.7626978 1.3345594 2.0700356 -395.16729 0 1372300 -395.16729 -395.16729 -0.059960814 -0.060624607 -0.054276418 -0.064981419 -395.16729 0 1372400 -395.16729 -395.16729 -0.024948042 -0.033186671 -0.0058527162 -0.035804738 -395.16729 0 1372500 -395.16729 -395.16729 -0.0170455 -0.018221025 -0.022485486 -0.01042999 -395.16729 0 1372592 -395.16729 -395.16729 0.00159601 0.0070185365 -0.0023403616 0.00010985508 -395.16729 0 Loop time of 0.561335 on 1 procs for 579 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 = -395.165592297 -395.167285857 -395.167285857 Force two-norm initial, final = 0.504477 1.49928e-05 Force max component initial, final = 0.376906 8.42586e-06 Final line search alpha, max atom move = 1 8.42586e-06 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47745 | 0.47745 | 0.47745 | 0.0 | 85.06 Neigh | 0.021478 | 0.021478 | 0.021478 | 0.0 | 3.83 Comm | 0.01568 | 0.01568 | 0.01568 | 0.0 | 2.79 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.09 Other | | 0.04612 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1372592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372592 -395.19909 -395.19909 -183.73849 -122.00207 -191.0984 -238.11501 -395.19909 0 1372600 -395.19974 -395.19974 12.755651 71.55277 16.19248 -49.478298 -395.19974 0 1372700 -395.19995 -395.19995 2.2750718 -0.86401584 3.7655666 3.9236645 -395.19995 0 1372800 -395.19995 -395.19995 -0.20203555 -0.13674745 0.35206809 -0.8214273 -395.19995 0 1372900 -395.19995 -395.19995 0.47584493 0.60583851 0.72087346 0.10082283 -395.19995 0 1373000 -395.19996 -395.19996 -0.013847325 -0.065803385 -0.0012681937 0.025529604 -395.19996 0 1373100 -395.19996 -395.19996 0.053679442 0.10228419 0.088649858 -0.029895722 -395.19996 0 1373200 -395.19996 -395.19996 0.041521354 0.0075660342 0.066274139 0.050723888 -395.19996 0 1373300 -395.19996 -395.19996 0.075800138 0.023587347 -0.033889268 0.23770234 -395.19996 0 1373400 -395.19996 -395.19996 -0.0084210244 -0.0097431014 -0.012565456 -0.0029545154 -395.19996 0 1373500 -395.19996 -395.19996 -0.00046172651 0.0021402683 -5.7469307e-05 -0.0034679786 -395.19996 0 1373600 -395.19996 -395.19996 0.0018808872 0.0067804658 0.0022986646 -0.0034364688 -395.19996 0 1373700 -395.19996 -395.19996 0.0015894618 0.0015638328 0.0015777929 0.0016267598 -395.19996 0 1373800 -395.19996 -395.19996 0.00080513797 0.00081043278 0.00075703836 0.00084794276 -395.19996 0 1373900 -395.19996 -395.19996 1.6942195e-05 7.0517281e-05 -2.2415242e-05 2.724547e-06 -395.19996 0 1374000 -395.19996 -395.19996 7.2805436e-05 7.3630864e-05 7.3959401e-05 7.0826042e-05 -395.19996 0 1374067 -395.19996 -395.19996 1.0957846e-08 -4.9570956e-08 6.5204209e-08 1.7240285e-08 -395.19996 0 Loop time of 1.3527 on 1 procs for 1475 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 = -395.199093724 -395.199955081 -395.199955081 Force two-norm initial, final = 0.404176 1.42599e-10 Force max component initial, final = 0.285829 7.82576e-11 Final line search alpha, max atom move = 1 7.82576e-11 Iterations, force evaluations = 1475 2950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1824 | 1.1824 | 1.1824 | 0.0 | 87.41 Neigh | 0.018252 | 0.018252 | 0.018252 | 0.0 | 1.35 Comm | 0.036851 | 0.036851 | 0.036851 | 0.0 | 2.72 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.02 Modify | 0.0013185 | 0.0013185 | 0.0013185 | 0.0 | 0.10 Other | | 0.1136 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1374067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374067 -395.21985 -395.21985 -145.12934 -60.129188 -183.71375 -191.54509 -395.21985 0 1374100 -395.22037 -395.22037 -28.248111 -25.978089 -24.15946 -34.606784 -395.22037 0 1374200 -395.2204 -395.2204 -0.044800181 -0.20854062 0.10849989 -0.034359815 -395.2204 0 1374300 -395.22041 -395.22041 -0.15283207 -0.1718728 -0.18350682 -0.10311659 -395.22041 0 1374400 -395.22041 -395.22041 0.018924943 -0.0094139899 0.098602324 -0.032413507 -395.22041 0 1374500 -395.22041 -395.22041 3.6370867e-05 0.0021937403 0.0024255114 -0.0045101391 -395.22041 0 1374600 -395.22041 -395.22041 0.00036526281 0.00048650087 0.0055611303 -0.0049518428 -395.22041 0 1374700 -395.22041 -395.22041 0.00074343355 0.0011468729 0.0014008213 -0.00031739346 -395.22041 0 1374800 -395.22041 -395.22041 -1.618187e-05 -1.3109469e-05 -1.8916433e-05 -1.6519708e-05 -395.22041 0 1374900 -395.22041 -395.22041 7.4107697e-09 -2.5782226e-09 3.5100325e-08 -1.0289793e-08 -395.22041 0 1375000 -395.22041 -395.22041 1.1433391e-09 -9.2630326e-10 4.8187027e-09 -4.6238212e-10 -395.22041 0 1375072 -395.22041 -395.22041 1.5244695e-09 8.7533898e-10 1.1853016e-09 2.5127681e-09 -395.22041 0 Loop time of 0.904264 on 1 procs for 1005 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 = -395.219848435 -395.220405058 -395.220405058 Force two-norm initial, final = 0.333643 3.58373e-12 Force max component initial, final = 0.22987 3.01531e-12 Final line search alpha, max atom move = 1 3.01531e-12 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78407 | 0.78407 | 0.78407 | 0.0 | 86.71 Neigh | 0.020907 | 0.020907 | 0.020907 | 0.0 | 2.31 Comm | 0.024745 | 0.024745 | 0.024745 | 0.0 | 2.74 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00089836 | 0.00089836 | 0.00089836 | 0.0 | 0.10 Other | | 0.07345 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1375072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375072 -395.22601 -395.22601 -75.318382 50.890824 -149.36193 -127.48404 -395.22601 0 1375100 -395.22627 -395.22627 -1.0273841 -10.583735 3.9949697 3.5066133 -395.22627 0 1375200 -395.22629 -395.22629 -0.25676086 -0.014073814 -0.54034506 -0.2158637 -395.22629 0 1375300 -395.22629 -395.22629 -0.092435635 -0.0090235681 0.0065918841 -0.27487522 -395.22629 0 1375400 -395.22629 -395.22629 -0.012679327 0.19947457 0.1526502 -0.39016274 -395.22629 0 1375500 -395.22629 -395.22629 -0.2553329 0.034278695 -0.10109656 -0.69918082 -395.22629 0 1375600 -395.22629 -395.22629 -0.0696418 -0.057977358 -0.099577824 -0.051370219 -395.22629 0 1375628 -395.22629 -395.22629 -0.039737153 -0.098720956 -0.065716375 0.045225872 -395.22629 0 Loop time of 0.50692 on 1 procs for 556 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 = -395.226011504 -395.226293462 -395.226293462 Force two-norm initial, final = 0.247691 0.000179512 Force max component initial, final = 0.17921 0.000118417 Final line search alpha, max atom move = 1 0.000118417 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43596 | 0.43596 | 0.43596 | 0.0 | 86.00 Neigh | 0.015121 | 0.015121 | 0.015121 | 0.0 | 2.98 Comm | 0.01417 | 0.01417 | 0.01417 | 0.0 | 2.80 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.10 Other | | 0.04107 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1375628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375628 -395.21684 -395.21684 36.682674 212.47096 -108.92744 6.504499 -395.21684 0 1375700 -395.21693 -395.21693 -0.1653208 -1.2876187 0.90550976 -0.11385349 -395.21693 0 1375800 -395.21693 -395.21693 0.10225466 0.43844176 0.39989211 -0.5315699 -395.21693 0 1375900 -395.21693 -395.21693 -0.19820994 0.26625575 -0.70088086 -0.1600047 -395.21693 0 1376000 -395.21693 -395.21693 0.99672862 1.2051336 1.0182062 0.76684602 -395.21693 0 1376100 -395.21693 -395.21693 -0.0016894383 -0.0056965656 0.016655497 -0.016027246 -395.21693 0 1376200 -395.21693 -395.21693 0.0033351015 0.0022056256 0.003843901 0.0039557778 -395.21693 0 1376234 -395.21693 -395.21693 7.9521421e-05 0.001507387 0.00043925188 -0.0017080747 -395.21693 0 Loop time of 0.56352 on 1 procs for 606 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 = -395.216841826 -395.216933471 -395.216933471 Force two-norm initial, final = 0.287073 3.03954e-06 Force max component initial, final = 0.254903 2.04934e-06 Final line search alpha, max atom move = 1 2.04934e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49559 | 0.49559 | 0.49559 | 0.0 | 87.95 Neigh | 0.0043609 | 0.0043609 | 0.0043609 | 0.0 | 0.77 Comm | 0.014951 | 0.014951 | 0.014951 | 0.0 | 2.65 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.02 Modify | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.11 Other | | 0.04789 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1376234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376234 -395.19079 -395.19079 161.82145 351.63861 -63.655282 197.48101 -395.19079 0 1376300 -395.19154 -395.19154 23.88463 39.748692 14.74709 17.158108 -395.19154 0 1376400 -395.19156 -395.19156 0.091438212 -0.51695598 1.2181156 -0.42684503 -395.19156 0 1376500 -395.19156 -395.19156 0.3556732 0.56646157 0.36075449 0.13980355 -395.19156 0 1376600 -395.19156 -395.19156 -0.13991275 -0.048295112 -0.11654827 -0.25489487 -395.19156 0 1376700 -395.19156 -395.19156 -0.0018882878 -0.0031383337 -0.00085298609 -0.0016735435 -395.19156 0 1376800 -395.19156 -395.19156 -0.0020183945 -0.003355765 -0.0010405482 -0.0016588702 -395.19156 0 1376815 -395.19156 -395.19156 5.6357714e-05 3.6197327e-05 6.3962795e-05 6.8913018e-05 -395.19156 0 Loop time of 0.762859 on 1 procs for 581 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.190789241 -395.191562822 -395.191562822 Force two-norm initial, final = 0.49524 3.15952e-07 Force max component initial, final = 0.421882 8.26884e-08 Final line search alpha, max atom move = 1 8.26884e-08 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61936 | 0.61936 | 0.61936 | 0.0 | 81.19 Neigh | 0.07141 | 0.07141 | 0.07141 | 0.0 | 9.36 Comm | 0.017923 | 0.017923 | 0.017923 | 0.0 | 2.35 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.08 Other | | 0.0534 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1376815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376815 -395.1509 -395.1509 251.24961 390.32092 -5.1919315 368.61984 -395.1509 0 1376900 -395.15333 -395.15333 -17.002761 -5.4470507 -32.592545 -12.968689 -395.15333 0 1377000 -395.15337 -395.15337 -3.3319631 -2.0839846 -4.3180005 -3.5939042 -395.15337 0 1377100 -395.15337 -395.15337 -0.064684038 -0.088572864 -0.13256645 0.027087201 -395.15337 0 1377200 -395.15337 -395.15337 0.045462394 0.10491167 0.36254179 -0.33106628 -395.15337 0 1377300 -395.15337 -395.15337 0.019421459 0.065379507 0.020137913 -0.027253043 -395.15337 0 1377400 -395.15337 -395.15337 -0.00072514563 -0.0010058243 -0.00024141518 -0.00092819739 -395.15337 0 1377500 -395.15337 -395.15337 -0.00020757299 -0.00016218647 -0.00030986332 -0.00015066919 -395.15337 0 1377600 -395.15337 -395.15337 -1.1350754e-07 -4.9218821e-09 -2.5566344e-07 -7.9937301e-08 -395.15337 0 1377700 -395.15337 -395.15337 1.7150326e-08 6.6875855e-09 8.8383604e-09 3.5925032e-08 -395.15337 0 1377746 -395.15337 -395.15337 9.9322936e-09 1.4299555e-08 3.5608111e-09 1.1936515e-08 -395.15337 0 Loop time of 1.25838 on 1 procs for 931 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.150901445 -395.153366492 -395.153366492 Force two-norm initial, final = 0.658299 2.29506e-11 Force max component initial, final = 0.468407 1.71614e-11 Final line search alpha, max atom move = 1 1.71614e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0704 | 1.0704 | 1.0704 | 0.0 | 85.06 Neigh | 0.061356 | 0.061356 | 0.061356 | 0.0 | 4.88 Comm | 0.04024 | 0.04024 | 0.04024 | 0.0 | 3.20 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.001034 | 0.001034 | 0.001034 | 0.0 | 0.08 Other | | 0.08522 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1377746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377746 -395.10407 -395.10407 270.00542 339.62308 37.189643 433.20354 -395.10407 0 1377800 -395.10728 -395.10728 -4.6157164 -3.3810622 -9.4712261 -0.99486088 -395.10728 0 1377900 -395.10742 -395.10742 0.39709233 1.8042361 -0.71086411 0.09790498 -395.10742 0 1378000 -395.10742 -395.10742 0.30353879 0.93184166 -0.066720578 0.045495278 -395.10742 0 1378100 -395.10742 -395.10742 -1.0446493 -2.724273 0.0048630788 -0.41453794 -395.10742 0 1378200 -395.10742 -395.10742 0.9127203 0.63362689 0.82249159 1.2820424 -395.10742 0 1378300 -395.10742 -395.10742 -0.035918993 -0.072635701 0.19301607 -0.22813735 -395.10742 0 1378400 -395.10742 -395.10742 0.080293918 0.021848356 0.12067424 0.098359155 -395.10742 0 1378500 -395.10742 -395.10742 0.091152901 0.079076353 0.042728265 0.15165409 -395.10742 0 1378600 -395.10742 -395.10742 0.00057540268 -0.0031532789 0.0002899851 0.0045895018 -395.10742 0 1378695 -395.10742 -395.10742 -1.2367569e-06 0.00017123293 3.5585295e-05 -0.0002105285 -395.10742 0 Loop time of 1.05447 on 1 procs for 949 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 = -395.10406706 -395.107420389 -395.107420389 Force two-norm initial, final = 0.682059 3.42785e-07 Force max component initial, final = 0.520087 2.52771e-07 Final line search alpha, max atom move = 1 2.52771e-07 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88877 | 0.88877 | 0.88877 | 0.0 | 84.29 Neigh | 0.050768 | 0.050768 | 0.050768 | 0.0 | 4.81 Comm | 0.029238 | 0.029238 | 0.029238 | 0.0 | 2.77 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.10 Other | | 0.08448 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 108 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 : 1378695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378695 -395.05217 -395.05217 187.80845 153.3223 40.399729 369.70331 -395.05217 0 1378700 -395.05379 -395.05379 153.35871 44.674796 -161.80997 577.21131 -395.05379 0 1378800 -395.05479 -395.05479 -6.1968588 -6.527246 -11.55925 -0.50408042 -395.05479 0 1378900 -395.05481 -395.05481 -0.87595902 -2.9704272 0.59320503 -0.25065492 -395.05481 0 1379000 -395.05481 -395.05481 -2.0924567 -1.8755523 -2.8869061 -1.5149116 -395.05481 0 1379100 -395.05481 -395.05481 -0.37760421 -0.065397224 -0.1421992 -0.92521619 -395.05481 0 1379200 -395.05481 -395.05481 -0.053682765 0.041931124 -0.16015917 -0.042820253 -395.05481 0 1379300 -395.05481 -395.05481 -0.009259804 0.0035090082 -0.0059906127 -0.025297807 -395.05481 0 1379400 -395.05481 -395.05481 0.003420219 0.0087367302 -0.0033907522 0.0049146789 -395.05481 0 1379500 -395.05481 -395.05481 0.0056235437 0.0059526623 0.0075958665 0.0033221022 -395.05481 0 1379600 -395.05481 -395.05481 0.0013568939 0.0040545647 0.0015972961 -0.0015811792 -395.05481 0 1379700 -395.05481 -395.05481 3.3649315e-05 0.00016987963 7.6526679e-05 -0.00014545836 -395.05481 0 1379729 -395.05481 -395.05481 -5.075628e-05 -7.0358808e-05 -1.0104381e-05 -7.1805651e-05 -395.05481 0 Loop time of 1.1338 on 1 procs for 1034 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 = -395.052172282 -395.054811662 -395.054811662 Force two-norm initial, final = 0.505428 2.08865e-07 Force max component initial, final = 0.444051 8.6244e-08 Final line search alpha, max atom move = 1 8.6244e-08 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95522 | 0.95522 | 0.95522 | 0.0 | 84.25 Neigh | 0.040563 | 0.040563 | 0.040563 | 0.0 | 3.58 Comm | 0.04649 | 0.04649 | 0.04649 | 0.0 | 4.10 Output | 0.0002625 | 0.0002625 | 0.0002625 | 0.0 | 0.02 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.09 Other | | 0.0902 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1379729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379729 -394.99408 -394.99408 97.074449 -83.103873 50.207126 324.12009 -394.99408 0 1379800 -394.99651 -394.99651 -25.961452 -26.836322 -26.517578 -24.530455 -394.99651 0 1379900 -394.99657 -394.99657 0.38659755 0.57090007 -0.099116773 0.68800935 -394.99657 0 1380000 -394.99657 -394.99657 -0.37922879 -0.20333844 -0.57081227 -0.36353565 -394.99657 0 1380100 -394.99657 -394.99657 -0.015883266 -0.0061846142 0.023352574 -0.064817759 -394.99657 0 1380200 -394.99657 -394.99657 -0.024068622 -0.030524546 -0.018033842 -0.023647479 -394.99657 0 1380300 -394.99657 -394.99657 -0.0073236813 -0.0072053628 -0.0067291599 -0.0080365212 -394.99657 0 1380400 -394.99657 -394.99657 -0.01015365 0.0067554444 -0.016082575 -0.021133818 -394.99657 0 1380500 -394.99657 -394.99657 0.00033878486 0.00091225274 0.00051553938 -0.00041143755 -394.99657 0 1380600 -394.99657 -394.99657 0.00027313098 -0.00021590688 0.0025876346 -0.0015523348 -394.99657 0 1380660 -394.99657 -394.99657 5.2886458e-05 4.9499875e-05 3.9361169e-05 6.9798328e-05 -394.99657 0 Loop time of 0.944191 on 1 procs for 931 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 = -394.994079634 -394.996567905 -394.996567905 Force two-norm initial, final = 0.430597 1.40437e-07 Force max component initial, final = 0.389432 8.38489e-08 Final line search alpha, max atom move = 1 8.38489e-08 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81133 | 0.81133 | 0.81133 | 0.0 | 85.93 Neigh | 0.032104 | 0.032104 | 0.032104 | 0.0 | 3.40 Comm | 0.025839 | 0.025839 | 0.025839 | 0.0 | 2.74 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.10 Other | | 0.07383 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1380660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380660 -394.93354 -394.93354 61.359452 -224.4313 69.193798 339.31586 -394.93354 0 1380700 -394.93652 -394.93652 -15.258496 -28.424649 -13.056574 -4.2942637 -394.93652 0 1380800 -394.9367 -394.9367 1.2657915 8.7093371 -5.9020558 0.99009318 -394.9367 0 1380900 -394.93671 -394.93671 -0.059839719 -0.21137472 -0.13809561 0.16995118 -394.93671 0 1381000 -394.93671 -394.93671 0.23871393 0.40599015 0.39954448 -0.08939284 -394.93671 0 1381100 -394.93671 -394.93671 0.0084298507 -0.070694215 0.00021147279 0.095772294 -394.93671 0 1381200 -394.93671 -394.93671 0.012880655 -0.014294793 0.033674228 0.019262529 -394.93671 0 1381300 -394.93671 -394.93671 -0.0074845255 -0.0090321903 0.01061247 -0.024033857 -394.93671 0 1381400 -394.93671 -394.93671 4.1860699e-05 3.9097433e-05 3.080547e-05 5.5679194e-05 -394.93671 0 1381500 -394.93671 -394.93671 3.0730274e-07 6.7854774e-08 2.2618037e-07 6.2787309e-07 -394.93671 0 1381600 -394.93671 -394.93671 -4.4991708e-08 1.8746706e-07 -1.3397213e-07 -1.8847006e-07 -394.93671 0 1381622 -394.93671 -394.93671 -4.9018837e-08 -6.0462581e-08 -6.5159913e-08 -2.1434018e-08 -394.93671 0 Loop time of 1.01068 on 1 procs for 962 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 = -394.933544982 -394.936713825 -394.936713825 Force two-norm initial, final = 0.519675 1.10597e-10 Force max component initial, final = 0.407786 7.83091e-11 Final line search alpha, max atom move = 1 7.83091e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87794 | 0.87794 | 0.87794 | 0.0 | 86.87 Neigh | 0.023294 | 0.023294 | 0.023294 | 0.0 | 2.30 Comm | 0.026676 | 0.026676 | 0.026676 | 0.0 | 2.64 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00093293 | 0.00093293 | 0.00093293 | 0.0 | 0.09 Other | | 0.08165 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 59 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 : 1381622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381622 -394.87661 -394.87661 70.145926 -180.5628 66.556212 324.44437 -394.87661 0 1381700 -394.8795 -394.8795 -0.5332758 -0.91662103 2.4635295 -3.1467358 -394.8795 0 1381800 -394.87956 -394.87956 0.3253164 0.34977006 0.25735943 0.36881971 -394.87956 0 1381900 -394.87956 -394.87956 0.26467026 0.3245883 -0.085275616 0.55469808 -394.87956 0 1382000 -394.87956 -394.87956 -0.0049414835 -0.047430912 -0.012674184 0.045280646 -394.87956 0 1382100 -394.87956 -394.87956 0.013477322 0.0057306396 0.019895977 0.014805349 -394.87956 0 1382200 -394.87956 -394.87956 0.0029219609 0.0088109507 -0.00098882436 0.00094375616 -394.87956 0 1382300 -394.87956 -394.87956 -0.00098487022 0.0055780153 -0.015478477 0.0069458509 -394.87956 0 1382315 -394.87956 -394.87956 -0.012087896 -0.016449748 -0.016179153 -0.0036347861 -394.87956 0 Loop time of 0.658326 on 1 procs for 693 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 = -394.876606093 -394.879559521 -394.879559521 Force two-norm initial, final = 0.479142 2.8866e-05 Force max component initial, final = 0.390002 1.97851e-05 Final line search alpha, max atom move = 1 1.97851e-05 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56578 | 0.56578 | 0.56578 | 0.0 | 85.94 Neigh | 0.019939 | 0.019939 | 0.019939 | 0.0 | 3.03 Comm | 0.018407 | 0.018407 | 0.018407 | 0.0 | 2.80 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.09 Other | | 0.05345 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 1382315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382315 -394.89273 -394.89273 -55.436268 -35.863844 22.777219 -153.22218 -394.89273 0 1382400 -394.89301 -394.89301 -0.067919551 1.3323653 -0.89673644 -0.63938753 -394.89301 0 1382500 -394.89302 -394.89302 -0.71483154 -1.5604234 -0.50843033 -0.075640919 -394.89302 0 1382600 -394.89302 -394.89302 -0.44953514 -0.064878504 -1.1319347 -0.15179223 -394.89302 0 1382700 -394.89302 -394.89302 -0.15725218 0.03097077 0.28844617 -0.79117349 -394.89302 0 1382800 -394.89302 -394.89302 0.11480773 0.0039866115 0.14515156 0.19528503 -394.89302 0 1382900 -394.89302 -394.89302 0.0047913758 0.011313871 0.0032089529 -0.0001486959 -394.89302 0 1383000 -394.89302 -394.89302 0.00034773024 -0.00010524945 0.00046409978 0.0006843404 -394.89302 0 1383100 -394.89302 -394.89302 -2.6496903e-06 -4.4794875e-06 1.3452368e-06 -4.81482e-06 -394.89302 0 1383179 -394.89302 -394.89302 -2.2744158e-09 2.6371005e-09 -4.6527493e-09 -4.8075987e-09 -394.89302 0 Loop time of 0.832025 on 1 procs for 864 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 = -394.892728335 -394.89301569 -394.89301569 Force two-norm initial, final = 0.194878 3.20546e-11 Force max component initial, final = 0.184225 6.61106e-12 Final line search alpha, max atom move = 1 6.61106e-12 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71748 | 0.71748 | 0.71748 | 0.0 | 86.23 Neigh | 0.02211 | 0.02211 | 0.02211 | 0.0 | 2.66 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 2.78 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.02 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.10 Other | | 0.06836 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 52 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 : 1383179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383179 -394.83996 -394.83996 93.875204 -79.052293 41.984112 318.69379 -394.83996 0 1383200 -394.84238 -394.84238 60.12826 77.297449 43.41732 59.670012 -394.84238 0 1383300 -394.84265 -394.84265 -0.60770613 -5.3676099 4.8334374 -1.2889459 -394.84265 0 1383400 -394.84266 -394.84266 0.82238067 -0.28610521 1.7346227 1.0186246 -394.84266 0 1383500 -394.84266 -394.84266 0.11706551 0.27900415 0.030241019 0.041951372 -394.84266 0 1383600 -394.84266 -394.84266 0.00078982446 -0.00084081576 0.0037757879 -0.00056549877 -394.84266 0 1383700 -394.84266 -394.84266 -0.00040824143 0.00053298509 -0.00037665862 -0.0013810508 -394.84266 0 1383800 -394.84266 -394.84266 -0.00011211767 -7.7872503e-05 -0.00014124545 -0.00011723505 -394.84266 0 1383900 -394.84266 -394.84266 7.2831779e-07 3.8775618e-07 3.3245596e-07 1.4647412e-06 -394.84266 0 1384000 -394.84266 -394.84266 6.2058124e-08 5.54709e-08 6.6387852e-08 6.4315619e-08 -394.84266 0 1384100 -394.84266 -394.84266 -6.1729154e-10 -9.1215557e-10 -3.4065487e-10 -5.9906418e-10 -394.84266 0 1384103 -394.84266 -394.84266 1.0797559e-10 7.3450726e-10 -1.3197909e-09 9.0921037e-10 -394.84266 0 Loop time of 0.893413 on 1 procs for 924 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 = -394.839960635 -394.842659111 -394.842659111 Force two-norm initial, final = 0.425205 3.12911e-12 Force max component initial, final = 0.383132 1.58686e-12 Final line search alpha, max atom move = 1 1.58686e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77135 | 0.77135 | 0.77135 | 0.0 | 86.34 Neigh | 0.023766 | 0.023766 | 0.023766 | 0.0 | 2.66 Comm | 0.024529 | 0.024529 | 0.024529 | 0.0 | 2.75 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.10 Other | | 0.07268 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1384103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384103 -394.79604 -394.79604 110.59336 -23.876124 32.344824 323.31139 -394.79604 0 1384200 -394.79854 -394.79854 18.332061 17.348391 17.605978 20.041812 -394.79854 0 1384300 -394.79855 -394.79855 -2.7587692 -2.5471771 -0.39678703 -5.3323434 -394.79855 0 1384400 -394.79855 -394.79855 0.20481184 -0.075307182 0.83837566 -0.14863295 -394.79855 0 1384500 -394.79855 -394.79855 -0.11654062 -0.039529917 -0.41330284 0.10321089 -394.79855 0 1384600 -394.79855 -394.79855 0.00019545067 -0.0044397632 0.0076832521 -0.0026571369 -394.79855 0 1384700 -394.79855 -394.79855 0.0083954422 0.0079993916 0.0089798943 0.0082070406 -394.79855 0 1384800 -394.79855 -394.79855 0.00010595052 8.4256526e-05 0.00012357628 0.00011001875 -394.79855 0 1384900 -394.79855 -394.79855 -4.0553998e-08 -6.2070389e-08 -1.0086416e-08 -4.9505189e-08 -394.79855 0 1385000 -394.79855 -394.79855 -1.9921717e-09 -3.9028373e-09 -4.4497645e-09 2.3760865e-09 -394.79855 0 1385071 -394.79855 -394.79855 2.0451517e-09 1.4863178e-09 2.4602731e-09 2.188864e-09 -394.79855 0 Loop time of 1.01334 on 1 procs for 968 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 = -394.796040351 -394.798551557 -394.798551557 Force two-norm initial, final = 0.417221 4.4607e-12 Force max component initial, final = 0.388781 2.95902e-12 Final line search alpha, max atom move = 1 2.95902e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87687 | 0.87687 | 0.87687 | 0.0 | 86.53 Neigh | 0.028458 | 0.028458 | 0.028458 | 0.0 | 2.81 Comm | 0.02671 | 0.02671 | 0.02671 | 0.0 | 2.64 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.09 Other | | 0.08018 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1385071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385071 -394.7592 -394.7592 124.91069 12.771643 21.222018 340.73842 -394.7592 0 1385100 -394.76136 -394.76136 -11.050446 -7.9182244 -29.563843 4.3307286 -394.76136 0 1385200 -394.76157 -394.76157 -2.7415883 -10.497033 5.7805708 -3.5083023 -394.76157 0 1385300 -394.76158 -394.76158 -0.17276237 -0.061336761 -0.1164967 -0.34045366 -394.76158 0 1385400 -394.76158 -394.76158 -0.020416595 0.0024873375 0.031140281 -0.094877404 -394.76158 0 1385500 -394.76158 -394.76158 -0.011872465 -0.011564644 -0.02176498 -0.0022877704 -394.76158 0 1385600 -394.76158 -394.76158 -0.0066120773 -0.003412281 -0.0092239183 -0.0072000327 -394.76158 0 1385700 -394.76158 -394.76158 -0.00028985507 -0.0002181052 -0.00033143959 -0.00032002042 -394.76158 0 1385800 -394.76158 -394.76158 1.920591e-05 0.00038202609 -1.6482803e-05 -0.00030792556 -394.76158 0 1385832 -394.76158 -394.76158 1.8757965e-05 1.3939049e-06 3.110826e-05 2.377173e-05 -394.76158 0 Loop time of 0.879243 on 1 procs for 761 steps with 116 atoms 84.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.759203633 -394.761577486 -394.761577486 Force two-norm initial, final = 0.432798 1.40712e-07 Force max component initial, final = 0.409846 4.33417e-08 Final line search alpha, max atom move = 1 4.33417e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75956 | 0.75956 | 0.75956 | 0.0 | 86.39 Neigh | 0.037346 | 0.037346 | 0.037346 | 0.0 | 4.25 Comm | 0.021286 | 0.021286 | 0.021286 | 0.0 | 2.42 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.08 Other | | 0.06017 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 92 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385832 -394.73036 -394.73036 130.83881 36.799652 7.2082384 348.50855 -394.73036 0 1385900 -394.73236 -394.73236 3.7457179 1.9249982 -12.159313 21.471469 -394.73236 0 1386000 -394.73244 -394.73244 -0.43517207 -0.15279314 -0.35767425 -0.79504883 -394.73244 0 1386100 -394.73244 -394.73244 1.9991367 0.97914107 2.2582387 2.7600303 -394.73244 0 1386200 -394.73244 -394.73244 -0.083534256 -0.18091259 0.067806448 -0.13749663 -394.73244 0 1386300 -394.73244 -394.73244 0.010510736 0.026113175 0.011675569 -0.0062565356 -394.73244 0 1386400 -394.73244 -394.73244 0.00082270688 0.0012993717 0.00088139977 0.00028734913 -394.73244 0 1386500 -394.73244 -394.73244 5.4975413e-06 5.2382016e-06 9.5075955e-06 1.7468267e-06 -394.73244 0 1386600 -394.73244 -394.73244 -1.4592022e-07 3.2540724e-07 4.916314e-07 -1.2547993e-06 -394.73244 0 1386700 -394.73244 -394.73244 1.8722032e-08 8.4858844e-09 2.4815596e-08 2.2864616e-08 -394.73244 0 1386749 -394.73244 -394.73244 -2.7450618e-09 2.1775835e-09 -6.3576715e-09 -4.0550974e-09 -394.73244 0 Loop time of 1.29294 on 1 procs for 917 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.730362922 -394.732440895 -394.732440895 Force two-norm initial, final = 0.439096 1.05433e-11 Force max component initial, final = 0.419308 7.65157e-12 Final line search alpha, max atom move = 1 7.65157e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0216 | 1.0216 | 1.0216 | 0.0 | 79.01 Neigh | 0.13115 | 0.13115 | 0.13115 | 0.0 | 10.14 Comm | 0.049423 | 0.049423 | 0.049423 | 0.0 | 3.82 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.02 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.08 Other | | 0.08954 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 174 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1386749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386749 -394.70969 -394.70969 124.00597 52.976987 -7.2261683 326.2671 -394.70969 0 1386800 -394.71118 -394.71118 32.235841 41.784996 22.545782 32.376745 -394.71118 0 1386900 -394.71125 -394.71125 1.3711137 1.3219479 1.3418212 1.4495718 -394.71125 0 1387000 -394.71125 -394.71125 -0.0075491227 -0.058590475 0.045343811 -0.0094007042 -394.71125 0 1387100 -394.71125 -394.71125 0.033362848 0.021173512 0.062095653 0.016819378 -394.71125 0 1387200 -394.71125 -394.71125 0.088442131 -0.19138968 0.13897978 0.31773629 -394.71125 0 1387300 -394.71125 -394.71125 -0.011524427 -0.013383899 0.008473239 -0.029662622 -394.71125 0 1387400 -394.71125 -394.71125 -0.0017882926 -0.0035094922 0.0041306944 -0.0059860799 -394.71125 0 1387500 -394.71125 -394.71125 -8.5895628e-05 -0.00022379487 -3.6302305e-06 -3.0261781e-05 -394.71125 0 1387509 -394.71125 -394.71125 0.0023884046 0.0025447428 0.0020365868 0.0025838843 -394.71125 0 Loop time of 1.07446 on 1 procs for 760 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.709691584 -394.71125095 -394.71125095 Force two-norm initial, final = 0.410683 5.01134e-06 Force max component initial, final = 0.392658 3.10947e-06 Final line search alpha, max atom move = 1 3.10947e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90235 | 0.90235 | 0.90235 | 0.0 | 83.98 Neigh | 0.036036 | 0.036036 | 0.036036 | 0.0 | 3.35 Comm | 0.022986 | 0.022986 | 0.022986 | 0.0 | 2.14 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.07 Other | | 0.1121 | | | 10.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 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 : 1387509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387509 -394.69628 -394.69628 106.63155 66.484865 -16.810139 270.21992 -394.69628 0 1387600 -394.69722 -394.69722 -8.526077 -5.6374885 -8.1749107 -11.765832 -394.69722 0 1387700 -394.69723 -394.69723 0.066107305 -0.17085342 0.16526826 0.20390708 -394.69723 0 1387800 -394.69723 -394.69723 0.026217172 0.024340992 0.032080677 0.022229848 -394.69723 0 1387900 -394.69723 -394.69723 -0.010032691 0.0075161863 -0.017085814 -0.020528446 -394.69723 0 1388000 -394.69723 -394.69723 0.0039846348 -0.0075778209 0.016039287 0.0034924381 -394.69723 0 1388100 -394.69723 -394.69723 0.0070890629 0.0037514375 0.010651986 0.0068637653 -394.69723 0 1388200 -394.69723 -394.69723 0.0020766117 -0.0020853317 -0.0016713357 0.0099865023 -394.69723 0 1388300 -394.69723 -394.69723 9.185386e-06 -2.2348733e-05 3.5481216e-06 4.6356769e-05 -394.69723 0 1388362 -394.69723 -394.69723 -1.3780666e-05 -5.0584379e-06 -1.613765e-05 -2.014591e-05 -394.69723 0 Loop time of 0.839269 on 1 procs for 853 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 = -394.696282455 -394.697228526 -394.697228526 Force two-norm initial, final = 0.344116 3.37528e-08 Force max component initial, final = 0.325288 2.42501e-08 Final line search alpha, max atom move = 1 2.42501e-08 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72134 | 0.72134 | 0.72134 | 0.0 | 85.95 Neigh | 0.025398 | 0.025398 | 0.025398 | 0.0 | 3.03 Comm | 0.022955 | 0.022955 | 0.022955 | 0.0 | 2.74 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.10 Other | | 0.0686 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 64 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 : 1388362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388362 -394.68873 -394.68873 75.927659 65.886909 -21.257819 183.15389 -394.68873 0 1388400 -394.6891 -394.6891 -10.078079 -11.147939 -21.750047 2.6637484 -394.6891 0 1388500 -394.68913 -394.68913 -1.011945 -1.0433961 -0.48472962 -1.5077092 -394.68913 0 1388600 -394.68913 -394.68913 0.13386773 0.17158706 0.044921442 0.18509467 -394.68913 0 1388700 -394.68913 -394.68913 -0.05631035 -0.090060302 -0.097056356 0.018185607 -394.68913 0 1388800 -394.68913 -394.68913 -0.01663398 -0.01873174 -0.015381236 -0.015788965 -394.68913 0 1388900 -394.68913 -394.68913 -0.014198567 -0.01880381 -0.013670551 -0.01012134 -394.68913 0 1389000 -394.68913 -394.68913 -0.0028416069 -0.0068057103 -0.002619449 0.00090033856 -394.68913 0 1389100 -394.68913 -394.68913 -0.00018850932 0.00030431487 -0.00028884988 -0.00058099296 -394.68913 0 1389200 -394.68913 -394.68913 -9.6128786e-07 -5.4399217e-07 -3.1310157e-06 7.9114427e-07 -394.68913 0 1389300 -394.68913 -394.68913 2.0266599e-07 1.4574261e-07 3.261543e-07 1.3610105e-07 -394.68913 0 1389400 -394.68913 -394.68913 2.0908221e-09 4.6919677e-09 -3.9783943e-09 5.5588927e-09 -394.68913 0 1389500 -394.68913 -394.68913 -4.7140123e-09 8.8104683e-10 -4.0676228e-09 -1.0955461e-08 -394.68913 0 1389516 -394.68913 -394.68913 -1.7819272e-10 8.9452413e-10 -4.7747329e-11 -1.381355e-09 -394.68913 0 Loop time of 1.22962 on 1 procs for 1154 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.688728708 -394.68912979 -394.68912979 Force two-norm initial, final = 0.240477 3.48204e-12 Force max component initial, final = 0.220525 1.66316e-12 Final line search alpha, max atom move = 1 1.66316e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.075 | 1.075 | 1.075 | 0.0 | 87.42 Neigh | 0.021313 | 0.021313 | 0.021313 | 0.0 | 1.73 Comm | 0.029638 | 0.029638 | 0.029638 | 0.0 | 2.41 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.09 Other | | 0.1023 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1389516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389516 -394.68594 -394.68594 32.218688 45.569997 -24.194843 75.28091 -394.68594 0 1389600 -394.68601 -394.68601 0.89989948 -0.98453637 0.72549962 2.9587352 -394.68601 0 1389700 -394.68601 -394.68601 1.1602549 0.89171581 1.634756 0.95429308 -394.68601 0 1389800 -394.68601 -394.68601 0.20474107 0.3278331 0.16675321 0.11963691 -394.68601 0 1389900 -394.68601 -394.68601 -0.019439204 -0.025095205 -0.014277505 -0.018944903 -394.68601 0 1390000 -394.68601 -394.68601 -0.0048258129 -0.007305937 -0.0031650246 -0.004006477 -394.68601 0 1390100 -394.68601 -394.68601 -0.0032171686 -0.0047985669 -0.0023666253 -0.0024863136 -394.68601 0 1390200 -394.68601 -394.68601 -3.4143889e-05 1.4556239e-05 -4.8466641e-05 -6.8521264e-05 -394.68601 0 1390300 -394.68601 -394.68601 1.1066482e-08 3.501557e-08 -1.255245e-08 1.0736326e-08 -394.68601 0 1390400 -394.68601 -394.68601 5.5912969e-09 -9.4515534e-09 2.1874315e-09 2.4038013e-08 -394.68601 0 1390500 -394.68601 -394.68601 6.4560482e-09 1.1704196e-08 2.9209426e-08 -2.1545478e-08 -394.68601 0 1390545 -394.68601 -394.68601 1.8436489e-08 1.5381012e-08 2.0730809e-08 1.9197646e-08 -394.68601 0 Loop time of 0.965178 on 1 procs for 1029 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.685943551 -394.686013645 -394.686013645 Force two-norm initial, final = 0.1114 4.21561e-11 Force max component initial, final = 0.0906541 2.49673e-11 Final line search alpha, max atom move = 1 2.49673e-11 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84806 | 0.84806 | 0.84806 | 0.0 | 87.87 Neigh | 0.010695 | 0.010695 | 0.010695 | 0.0 | 1.11 Comm | 0.025673 | 0.025673 | 0.025673 | 0.0 | 2.66 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.10 Other | | 0.07956 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1390545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390545 -394.68765 -394.68765 -16.457058 15.128736 -27.232029 -37.267882 -394.68765 0 1390600 -394.6877 -394.6877 -0.89475898 -1.2190185 -0.78546828 -0.67979017 -394.6877 0 1390700 -394.6877 -394.6877 1.0316473 1.2867447 0.0091390632 1.7990583 -394.6877 0 1390800 -394.6877 -394.6877 0.48778947 0.91031666 -0.065390277 0.61844203 -394.6877 0 1390900 -394.6877 -394.6877 0.9705306 0.7968336 1.1552853 0.95947289 -394.6877 0 1391000 -394.6877 -394.6877 0.051847929 0.028824101 0.034963685 0.091756 -394.6877 0 1391100 -394.6877 -394.6877 0.013205944 -0.019461192 0.026404352 0.032674673 -394.6877 0 1391200 -394.6877 -394.6877 -0.0044798425 -0.00040878014 0.00094616085 -0.013976908 -394.6877 0 1391300 -394.6877 -394.6877 5.6903027e-07 2.8739214e-06 6.5484377e-06 -7.7152683e-06 -394.6877 0 1391400 -394.6877 -394.6877 2.449288e-09 -3.2295802e-09 -3.7963424e-09 1.4373787e-08 -394.6877 0 1391500 -394.6877 -394.6877 4.818405e-09 3.4680694e-09 4.8656237e-09 6.1215218e-09 -394.6877 0 1391599 -394.6877 -394.6877 3.3908384e-11 9.7974643e-10 1.0064774e-10 -9.7866901e-10 -394.6877 0 Loop time of 1.00652 on 1 procs for 1054 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687653546 -394.68770138 -394.68770138 Force two-norm initial, final = 0.0610803 2.72422e-12 Force max component initial, final = 0.044881 1.17981e-12 Final line search alpha, max atom move = 1 1.17981e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89214 | 0.89214 | 0.89214 | 0.0 | 88.64 Neigh | 0.0035338 | 0.0035338 | 0.0035338 | 0.0 | 0.35 Comm | 0.026115 | 0.026115 | 0.026115 | 0.0 | 2.59 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.09 Other | | 0.08359 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 1391599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391599 -394.69445 -394.69445 -57.157472 -4.3282771 -25.615764 -141.52838 -394.69445 0 1391600 -394.69446 -394.69446 35.515863 64.350088 51.942843 -9.7453401 -394.69446 0 1391700 -394.69478 -394.69478 -2.7953821 -0.38663427 -5.4328915 -2.5666206 -394.69478 0 1391800 -394.69478 -394.69478 1.4203037 1.506863 1.2917795 1.4622684 -394.69478 0 1391900 -394.69478 -394.69478 0.30581935 0.52319035 0.0032131098 0.39105459 -394.69478 0 1392000 -394.69478 -394.69478 0.20062502 0.47283726 0.061113113 0.067924677 -394.69478 0 1392100 -394.69478 -394.69478 0.013788188 -0.0030160048 0.027481779 0.016898789 -394.69478 0 1392200 -394.69478 -394.69478 0.0082107496 0.0092414403 0.0066315249 0.0087592836 -394.69478 0 1392270 -394.69478 -394.69478 0.0063407043 0.0047811648 0.0068673892 0.0073735588 -394.69478 0 Loop time of 0.652656 on 1 procs for 671 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 = -394.694446537 -394.694778343 -394.694778343 Force two-norm initial, final = 0.178906 1.56832e-05 Force max component initial, final = 0.170434 8.87974e-06 Final line search alpha, max atom move = 1 8.87974e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55724 | 0.55724 | 0.55724 | 0.0 | 85.38 Neigh | 0.023992 | 0.023992 | 0.023992 | 0.0 | 3.68 Comm | 0.018157 | 0.018157 | 0.018157 | 0.0 | 2.78 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.09 Other | | 0.05253 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1392270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392270 -394.70779 -394.70779 -88.799402 -11.548831 -22.306498 -232.54288 -394.70779 0 1392300 -394.70858 -394.70858 35.870886 -14.982083 40.498343 82.096399 -394.70858 0 1392400 -394.70865 -394.70865 3.7575244 6.8635296 -1.0325939 5.4416374 -394.70865 0 1392500 -394.70865 -394.70865 0.80259854 0.52774884 1.5830788 0.29696802 -394.70865 0 1392600 -394.70865 -394.70865 1.3005064 0.82907937 0.65333573 2.419104 -394.70865 0 1392700 -394.70866 -394.70866 0.19932103 0.18425317 0.33266408 0.081045838 -394.70866 0 1392800 -394.70866 -394.70866 0.083542203 0.064941997 0.37747914 -0.19179453 -394.70866 0 1392900 -394.70866 -394.70866 -0.09217381 -0.075562113 -0.00094372295 -0.20001559 -394.70866 0 1393000 -394.70866 -394.70866 4.2500378e-05 0.0098707548 -0.0050319711 -0.0047112826 -394.70866 0 1393100 -394.70866 -394.70866 3.9284552e-05 -0.00095060021 0.00037748763 0.00069096623 -394.70866 0 1393200 -394.70866 -394.70866 -0.00073045527 -0.0005243058 -0.00089870885 -0.00076835116 -394.70866 0 1393300 -394.70866 -394.70866 -0.00020344597 -0.00016912784 -0.0001977135 -0.00024349656 -394.70866 0 1393400 -394.70866 -394.70866 -4.6214384e-08 -2.0856772e-07 -5.8211727e-07 6.5204184e-07 -394.70866 0 1393500 -394.70866 -394.70866 5.1099892e-10 -1.9983997e-09 5.4405141e-09 -1.9091177e-09 -394.70866 0 1393597 -394.70866 -394.70866 -3.8321782e-09 -5.6142913e-09 1.5569668e-09 -7.43921e-09 -394.70866 0 Loop time of 1.26618 on 1 procs for 1327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.707789775 -394.708655434 -394.708655434 Force two-norm initial, final = 0.290334 1.23541e-11 Force max component initial, final = 0.280003 8.95796e-12 Final line search alpha, max atom move = 1 8.95796e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1016 | 1.1016 | 1.1016 | 0.0 | 87.00 Neigh | 0.025869 | 0.025869 | 0.025869 | 0.0 | 2.04 Comm | 0.034011 | 0.034011 | 0.034011 | 0.0 | 2.69 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.02 Modify | 0.0012262 | 0.0012262 | 0.0012262 | 0.0 | 0.10 Other | | 0.1032 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1393597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393597 -394.72972 -394.72972 -118.94464 -18.668131 -24.404748 -313.76104 -394.72972 0 1393600 -394.72981 -394.72981 55.671555 4.7240044 10.48123 151.80943 -394.72981 0 1393700 -394.73129 -394.73129 -1.5225551 0.59859944 -2.9865812 -2.1796836 -394.73129 0 1393800 -394.73131 -394.73131 1.3304108 2.9338095 -0.11576855 1.1731915 -394.73131 0 1393900 -394.73131 -394.73131 0.18399655 0.25660751 -0.13450077 0.42988292 -394.73131 0 1394000 -394.73131 -394.73131 -0.027119474 0.0075297649 -0.15762856 0.068740377 -394.73131 0 1394100 -394.73131 -394.73131 -0.013986577 -0.019487914 -0.039571061 0.017099243 -394.73131 0 1394200 -394.73131 -394.73131 -0.001088225 -0.0082660665 -0.0070740848 0.012075476 -394.73131 0 1394300 -394.73131 -394.73131 0.0010532031 0.0095670952 -0.0040020781 -0.0024054077 -394.73131 0 1394400 -394.73131 -394.73131 -5.1640241e-05 0.0013702143 -0.00075147943 -0.00077365564 -394.73131 0 1394500 -394.73131 -394.73131 -2.0553027e-06 -2.7516768e-06 -2.2373518e-07 -3.1904961e-06 -394.73131 0 1394600 -394.73131 -394.73131 -1.3813969e-07 -1.1899295e-07 -1.7309883e-07 -1.2232727e-07 -394.73131 0 1394700 -394.73131 -394.73131 -2.018885e-09 -5.0738569e-09 2.2668456e-09 -3.2496438e-09 -394.73131 0 1394800 -394.73131 -394.73131 3.430414e-09 4.6169153e-09 1.027186e-08 -4.5975331e-09 -394.73131 0 1394889 -394.73131 -394.73131 -2.3097258e-09 1.4582062e-09 -5.801286e-09 -2.5860975e-09 -394.73131 0 Loop time of 1.25193 on 1 procs for 1292 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.7297162 -394.731314373 -394.731314373 Force two-norm initial, final = 0.391344 8.21698e-12 Force max component initial, final = 0.377723 6.9818e-12 Final line search alpha, max atom move = 1 6.9818e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0862 | 1.0862 | 1.0862 | 0.0 | 86.76 Neigh | 0.028202 | 0.028202 | 0.028202 | 0.0 | 2.25 Comm | 0.033708 | 0.033708 | 0.033708 | 0.0 | 2.69 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.02 Modify | 0.0012019 | 0.0012019 | 0.0012019 | 0.0 | 0.10 Other | | 0.1023 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1394889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394889 -394.7623 -394.7623 -150.97027 -31.269915 -35.051219 -386.58966 -394.7623 0 1394900 -394.76421 -394.76421 9.9344247 6.9670864 31.082182 -8.2459943 -394.76421 0 1395000 -394.76472 -394.76472 -1.7491604 5.1617978 -16.017988 5.6087095 -394.76472 0 1395100 -394.76474 -394.76474 -1.2531087 -2.4117638 -1.6163274 0.26876503 -394.76474 0 1395200 -394.76474 -394.76474 -0.56195439 -1.0270313 0.21355806 -0.87238993 -394.76474 0 1395300 -394.76474 -394.76474 -0.50777978 -0.99393472 -0.22663369 -0.30277093 -394.76474 0 1395400 -394.76474 -394.76474 -0.2160605 -0.26565273 -0.081696406 -0.30083235 -394.76474 0 1395500 -394.76474 -394.76474 -0.029421786 0.130617 0.058206064 -0.27708842 -394.76474 0 1395600 -394.76474 -394.76474 -0.044325558 -0.066102317 -0.051672605 -0.015201752 -394.76474 0 1395700 -394.76474 -394.76474 -0.0063730932 -0.0064632609 -0.0007983537 -0.011857665 -394.76474 0 1395800 -394.76474 -394.76474 0.0013382812 -0.00010011623 0.0057613335 -0.0016463736 -394.76474 0 1395900 -394.76474 -394.76474 0.0017799218 0.0024017673 0.003990746 -0.0010527479 -394.76474 0 1396000 -394.76474 -394.76474 -0.00030451461 -0.0020039369 0.0017205196 -0.00063012658 -394.76474 0 1396100 -394.76474 -394.76474 -4.0666578e-07 1.3697945e-06 -3.8036945e-06 1.2139027e-06 -394.76474 0 1396200 -394.76474 -394.76474 -2.7813734e-07 -2.7339898e-07 -2.2841586e-07 -3.3259718e-07 -394.76474 0 1396300 -394.76474 -394.76474 2.3905079e-10 -4.6914041e-11 4.5303152e-10 3.110349e-10 -394.76474 0 1396330 -394.76474 -394.76474 -2.1214052e-09 -3.0745475e-09 -1.6388825e-09 -1.6507855e-09 -394.76474 0 Loop time of 1.41787 on 1 procs for 1441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.762302399 -394.764739386 -394.764739386 Force two-norm initial, final = 0.483439 5.40052e-12 Force max component initial, final = 0.465275 3.69898e-12 Final line search alpha, max atom move = 1 3.69898e-12 Iterations, force evaluations = 1441 2882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.226 | 1.226 | 1.226 | 0.0 | 86.47 Neigh | 0.036733 | 0.036733 | 0.036733 | 0.0 | 2.59 Comm | 0.038109 | 0.038109 | 0.038109 | 0.0 | 2.69 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.02 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.10 Other | | 0.1153 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1396330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396330 -394.8072 -394.8072 -174.9447 -31.948191 -49.23472 -443.65119 -394.8072 0 1396400 -394.81029 -394.81029 4.4725971 25.236696 -12.101244 0.28234011 -394.81029 0 1396500 -394.81036 -394.81036 -0.31311444 0.1695508 -0.81354109 -0.29535301 -394.81036 0 1396600 -394.81036 -394.81036 -0.38455078 -1.0692178 1.0909189 -1.1753535 -394.81036 0 1396700 -394.81036 -394.81036 0.0052337268 0.0059865016 0.0058500958 0.0038645828 -394.81036 0 1396800 -394.81036 -394.81036 0.0046701692 0.0070351028 0.0041835803 0.0027918246 -394.81036 0 1396900 -394.81036 -394.81036 0.0073858588 0.0054184989 0.0087106336 0.008028444 -394.81036 0 1397000 -394.81036 -394.81036 0.0037909186 0.0054458735 0.0032599269 0.0026669554 -394.81036 0 1397100 -394.81036 -394.81036 0.00032031645 -0.0018291808 0.0014383142 0.0013518159 -394.81036 0 1397200 -394.81036 -394.81036 5.5854595e-06 -9.2291968e-06 -8.7885737e-05 0.00011387131 -394.81036 0 1397300 -394.81036 -394.81036 1.9598085e-07 -2.3520042e-06 1.2171304e-06 1.7228164e-06 -394.81036 0 1397400 -394.81036 -394.81036 5.9000261e-08 4.4675668e-08 8.2196426e-08 5.0128689e-08 -394.81036 0 1397500 -394.81036 -394.81036 1.869917e-09 -5.0264588e-10 1.0193606e-08 -4.0812087e-09 -394.81036 0 1397600 -394.81036 -394.81036 -7.9559949e-11 2.6501675e-09 1.7910029e-09 -4.6798503e-09 -394.81036 0 1397662 -394.81036 -394.81036 9.8581874e-12 9.214261e-10 -1.3132693e-10 -7.6052461e-10 -394.81036 0 Loop time of 1.29584 on 1 procs for 1332 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.807201077 -394.810364421 -394.810364421 Force two-norm initial, final = 0.555584 1.58278e-12 Force max component initial, final = 0.533773 1.10814e-12 Final line search alpha, max atom move = 1 1.10814e-12 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 86.63 Neigh | 0.031796 | 0.031796 | 0.031796 | 0.0 | 2.45 Comm | 0.034998 | 0.034998 | 0.034998 | 0.0 | 2.70 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.02 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.10 Other | | 0.105 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1397662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397662 -394.86493 -394.86493 -181.17204 -7.8635702 -60.132342 -475.52022 -394.86493 0 1397700 -394.86834 -394.86834 -31.145105 4.5978081 -24.822438 -73.210686 -394.86834 0 1397800 -394.8685 -394.8685 -1.2476131 -8.647805 0.77787404 4.1270918 -394.8685 0 1397900 -394.86853 -394.86853 -0.53703756 -0.48089554 -0.76218083 -0.36803632 -394.86853 0 1398000 -394.86853 -394.86853 -0.2996393 0.018912581 -0.46318078 -0.45464969 -394.86853 0 1398100 -394.86853 -394.86853 -0.26066864 -0.0087198519 -0.56244938 -0.21083668 -394.86853 0 1398200 -394.86853 -394.86853 -0.020825576 0.0086939153 -0.045289874 -0.025880768 -394.86853 0 1398300 -394.86853 -394.86853 -0.014046596 -0.030339266 0.0038944902 -0.015695012 -394.86853 0 1398400 -394.86853 -394.86853 2.1712139e-06 2.5193967e-05 -0.00013132998 0.00011264965 -394.86853 0 1398423 -394.86853 -394.86853 -5.1033725e-05 -4.1853263e-05 -6.560469e-05 -4.5643223e-05 -394.86853 0 Loop time of 0.790716 on 1 procs for 761 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 = -394.864934695 -394.868528408 -394.868528408 Force two-norm initial, final = 0.59559 1.1051e-07 Force max component initial, final = 0.571902 7.88713e-08 Final line search alpha, max atom move = 1 7.88713e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65799 | 0.65799 | 0.65799 | 0.0 | 83.22 Neigh | 0.046834 | 0.046834 | 0.046834 | 0.0 | 5.92 Comm | 0.022549 | 0.022549 | 0.022549 | 0.0 | 2.85 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.10 Other | | 0.06239 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 109 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 : 1398423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398423 -394.93436 -394.93436 -168.79872 48.662653 -66.384878 -488.67395 -394.93436 0 1398500 -394.93813 -394.93813 9.1074182 0.29746623 20.075716 6.9490724 -394.93813 0 1398600 -394.93824 -394.93824 -0.076921789 -0.20203264 -0.089328472 0.060595744 -394.93824 0 1398685 -394.93824 -394.93824 0.020080048 0.0046343301 0.082042862 -0.026437049 -394.93824 0 Loop time of 0.275793 on 1 procs for 262 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 = -394.934364049 -394.93823873 -394.93823873 Force two-norm initial, final = 0.616378 0.000142025 Force max component initial, final = 0.587502 9.86025e-05 Final line search alpha, max atom move = 1 9.86025e-05 Iterations, force evaluations = 262 524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21078 | 0.21078 | 0.21078 | 0.0 | 76.43 Neigh | 0.037045 | 0.037045 | 0.037045 | 0.0 | 13.43 Comm | 0.0086057 | 0.0086057 | 0.0086057 | 0.0 | 3.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.09 Other | | 0.01908 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1398685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398685 -395.01309 -395.01309 -142.73001 146.79264 -72.898378 -502.08431 -395.01309 0 1398700 -395.01663 -395.01663 -11.024482 -9.2059812 -4.1302824 -19.737181 -395.01663 0 1398800 -395.01726 -395.01726 -14.34387 -18.246084 -13.69128 -11.094246 -395.01726 0 1398900 -395.01727 -395.01727 0.52645097 0.10634683 1.8235872 -0.35058114 -395.01727 0 1399000 -395.01727 -395.01727 -0.79223709 -1.2305832 -0.76781814 -0.37830998 -395.01727 0 1399100 -395.01727 -395.01727 -0.038339327 0.084160668 -0.032801962 -0.16637669 -395.01727 0 1399200 -395.01727 -395.01727 -0.02384399 0.076984077 -0.15344762 0.0049315695 -395.01727 0 1399300 -395.01727 -395.01727 -0.024539814 -0.017159582 -0.029669585 -0.026790274 -395.01727 0 1399400 -395.01727 -395.01727 -0.010143324 0.020084786 -0.049694781 -0.000819978 -395.01727 0 1399500 -395.01727 -395.01727 0.002411865 0.0028293173 0.00095911087 0.003447167 -395.01727 0 1399600 -395.01727 -395.01727 0.00048123172 0.0009252948 0.00012771692 0.00039068343 -395.01727 0 1399611 -395.01727 -395.01727 -0.0024999215 -0.00093280877 -0.0031863464 -0.0033806095 -395.01727 0 Loop time of 0.908735 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.013087724 -395.01727443 -395.01727443 Force two-norm initial, final = 0.656298 5.75771e-06 Force max component initial, final = 0.603415 4.06399e-06 Final line search alpha, max atom move = 1 4.06399e-06 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7767 | 0.7767 | 0.7767 | 0.0 | 85.47 Neigh | 0.033696 | 0.033696 | 0.033696 | 0.0 | 3.71 Comm | 0.024987 | 0.024987 | 0.024987 | 0.0 | 2.75 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.09 Other | | 0.0723 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1399611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399611 -395.0959 -395.0959 -97.963693 204.1159 -58.110901 -439.89608 -395.0959 0 1399700 -395.09884 -395.09884 -23.497274 -13.466665 -39.259764 -17.765392 -395.09884 0 1399800 -395.09886 -395.09886 2.4582268 3.940627 3.6034409 -0.16938757 -395.09886 0 1399900 -395.09886 -395.09886 0.26842737 0.59792293 0.51296733 -0.30560813 -395.09886 0 1400000 -395.09886 -395.09886 -0.11013704 -0.2864752 -0.019328111 -0.024607802 -395.09886 0 1400100 -395.09886 -395.09886 0.087579015 0.068872961 0.083558587 0.1103055 -395.09886 0 1400200 -395.09886 -395.09886 -0.047832854 -0.0062983681 -0.069790907 -0.067409288 -395.09886 0 1400300 -395.09886 -395.09886 -0.0067807703 -0.0060931587 -0.0036064083 -0.010642744 -395.09886 0 1400400 -395.09886 -395.09886 0.00024084895 0.0068995395 0.0038286469 -0.01000564 -395.09886 0 1400500 -395.09886 -395.09886 0.0069376242 0.0057123044 0.0057924165 0.0093081516 -395.09886 0 1400600 -395.09886 -395.09886 -0.0050103118 -0.001204916 -0.00085714186 -0.012968878 -395.09886 0 1400627 -395.09886 -395.09886 0.0023351721 0.0040089859 0.0008796814 0.0021168488 -395.09886 0 Loop time of 0.973096 on 1 procs for 1016 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 = -395.095895369 -395.098858752 -395.098858752 Force two-norm initial, final = 0.605399 6.97014e-06 Force max component initial, final = 0.528525 4.8139e-06 Final line search alpha, max atom move = 1 4.8139e-06 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83493 | 0.83493 | 0.83493 | 0.0 | 85.80 Neigh | 0.03423 | 0.03423 | 0.03423 | 0.0 | 3.52 Comm | 0.026549 | 0.026549 | 0.026549 | 0.0 | 2.73 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.02 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.10 Other | | 0.07623 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1400627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400627 -395.17302 -395.17302 -120.71303 62.761976 -35.195243 -389.70584 -395.17302 0 1400700 -395.17517 -395.17517 1.9412093 -16.731637 28.433706 -5.8784407 -395.17517 0 1400800 -395.1752 -395.1752 -0.48069938 -0.12393697 -0.51921839 -0.79894278 -395.1752 0 1400900 -395.1752 -395.1752 -0.65640073 -0.0069285794 -0.78943352 -1.1728401 -395.1752 0 1401000 -395.1752 -395.1752 -0.35777454 -0.64040209 -0.10042944 -0.3324921 -395.1752 0 1401100 -395.1752 -395.1752 -0.097056975 -0.082206946 -0.088005934 -0.12095804 -395.1752 0 1401200 -395.1752 -395.1752 0.0053030415 -0.016531432 -0.0078702245 0.040310781 -395.1752 0 1401284 -395.1752 -395.1752 0.0007957238 -0.013989409 -0.016940057 0.033316637 -395.1752 0 Loop time of 0.65054 on 1 procs for 657 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 = -395.173021409 -395.175195735 -395.175195735 Force two-norm initial, final = 0.494063 5.47563e-05 Force max component initial, final = 0.468149 4.00314e-05 Final line search alpha, max atom move = 1 4.00314e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54922 | 0.54922 | 0.54922 | 0.0 | 84.43 Neigh | 0.031195 | 0.031195 | 0.031195 | 0.0 | 4.80 Comm | 0.01824 | 0.01824 | 0.01824 | 0.0 | 2.80 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.10 Other | | 0.05113 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1401284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401284 -395.24084 -395.24084 -190.40361 -147.19485 -22.800436 -401.21553 -395.24084 0 1401300 -395.24291 -395.24291 57.544922 -23.546832 103.94506 92.236535 -395.24291 0 1401400 -395.24319 -395.24319 16.852115 19.3212 15.343114 15.89203 -395.24319 0 1401500 -395.2432 -395.2432 0.30897803 -0.32388219 0.6155195 0.6352968 -395.2432 0 1401600 -395.2432 -395.2432 0.44770547 0.39234698 0.1858468 0.76492264 -395.2432 0 1401700 -395.2432 -395.2432 -0.27038915 -0.281808 -0.41443825 -0.11492122 -395.2432 0 1401800 -395.2432 -395.2432 -0.033062685 -0.045020643 -0.028085022 -0.026082389 -395.2432 0 1401900 -395.2432 -395.2432 -0.052038299 -0.041188322 -0.092369072 -0.022557504 -395.2432 0 1402000 -395.2432 -395.2432 -0.054463342 -0.17115048 0.11500054 -0.10724009 -395.2432 0 1402052 -395.2432 -395.2432 -2.8407817e-05 -0.00010886933 5.947682e-05 -3.5830939e-05 -395.2432 0 Loop time of 0.741568 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 = -395.240844049 -395.243197531 -395.243197531 Force two-norm initial, final = 0.531488 3.45233e-06 Force max component initial, final = 0.481891 8.52811e-07 Final line search alpha, max atom move = 1 8.52811e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62827 | 0.62827 | 0.62827 | 0.0 | 84.72 Neigh | 0.033996 | 0.033996 | 0.033996 | 0.0 | 4.58 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 2.78 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.10 Other | | 0.05775 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1402052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402052 -395.29949 -395.29949 -234.34997 -282.19306 -10.064808 -410.79205 -395.29949 0 1402100 -395.30197 -395.30197 11.823784 29.270702 9.1037425 -2.9030921 -395.30197 0 1402200 -395.3021 -395.3021 1.6057515 -0.089436094 1.1022245 3.804466 -395.3021 0 1402300 -395.3021 -395.3021 -0.32845884 -1.3184426 -0.14682208 0.47988815 -395.3021 0 1402400 -395.3021 -395.3021 0.029891936 -0.19283434 -0.07635613 0.35886628 -395.3021 0 1402500 -395.3021 -395.3021 0.082901962 0.062460108 0.086861771 0.099384007 -395.3021 0 1402600 -395.3021 -395.3021 0.0011159892 -0.0021018093 -0.0038562718 0.0093060487 -395.3021 0 1402700 -395.3021 -395.3021 0.0078339371 0.012968533 -0.00024124565 0.010774524 -395.3021 0 1402800 -395.3021 -395.3021 0.0078577146 0.0070975176 0.010097157 0.0063784689 -395.3021 0 1402895 -395.3021 -395.3021 -8.8229541e-05 -0.0015216508 0.00067439842 0.00058256376 -395.3021 0 Loop time of 0.816363 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 = -395.299490656 -395.302097548 -395.302097548 Force two-norm initial, final = 0.613806 2.94089e-06 Force max component initial, final = 0.493261 1.82688e-06 Final line search alpha, max atom move = 1 1.82688e-06 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69634 | 0.69634 | 0.69634 | 0.0 | 85.30 Neigh | 0.031856 | 0.031856 | 0.031856 | 0.0 | 3.90 Comm | 0.022586 | 0.022586 | 0.022586 | 0.0 | 2.77 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.06465 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1402895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402895 -395.34819 -395.34819 -226.6741 -326.15086 8.4816966 -362.35313 -395.34819 0 1402900 -395.34918 -395.34918 -176.14737 80.891797 -46.61292 -562.72098 -395.34918 0 1403000 -395.35011 -395.35011 -21.954873 -25.886098 -36.469794 -3.5087274 -395.35011 0 1403100 -395.35012 -395.35012 -0.38734345 -0.29631681 -0.55373633 -0.3119772 -395.35012 0 1403200 -395.35012 -395.35012 -0.0076909265 -0.01918156 -0.024948218 0.021056998 -395.35012 0 1403300 -395.35012 -395.35012 0.00070963562 0.00019803805 0.0043060826 -0.0023752138 -395.35012 0 1403400 -395.35012 -395.35012 5.0403758e-05 -4.4499627e-06 0.00016706941 -1.1408176e-05 -395.35012 0 1403500 -395.35012 -395.35012 1.5561113e-07 3.5303962e-07 -6.8471733e-08 1.8226549e-07 -395.35012 0 1403600 -395.35012 -395.35012 -3.6005349e-08 -3.5593423e-08 -3.6076872e-08 -3.6345752e-08 -395.35012 0 1403684 -395.35012 -395.35012 -1.7787539e-09 -2.8332885e-09 6.816276e-10 -3.1846006e-09 -395.35012 0 Loop time of 0.758442 on 1 procs for 789 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.348191642 -395.35011832 -395.35011832 Force two-norm initial, final = 0.59661 8.00406e-12 Force max component initial, final = 0.434952 3.82263e-12 Final line search alpha, max atom move = 1 3.82263e-12 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65473 | 0.65473 | 0.65473 | 0.0 | 86.33 Neigh | 0.020909 | 0.020909 | 0.020909 | 0.0 | 2.76 Comm | 0.021061 | 0.021061 | 0.021061 | 0.0 | 2.78 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.10 Other | | 0.06084 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1403684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403684 -395.38105 -395.38105 -151.86734 -301.86876 48.588314 -202.32158 -395.38105 0 1403700 -395.38151 -395.38151 -20.732907 -8.2587251 -43.126449 -10.813546 -395.38151 0 1403800 -395.3816 -395.3816 -0.39986596 -0.85701823 0.40892097 -0.75150063 -395.3816 0 1403900 -395.3816 -395.3816 0.17523803 0.0097052195 -0.01579769 0.53180655 -395.3816 0 1404000 -395.3816 -395.3816 -0.58930555 -0.52999699 -0.51203823 -0.72588143 -395.3816 0 1404100 -395.3816 -395.3816 0.12077265 0.18470807 0.11887848 0.058731401 -395.3816 0 1404200 -395.3816 -395.3816 -0.070125798 -0.084617653 -0.075550215 -0.050209526 -395.3816 0 1404300 -395.3816 -395.3816 -0.030669586 -0.037420423 -0.022825365 -0.031762968 -395.3816 0 1404400 -395.3816 -395.3816 -0.076265729 -0.076226545 0.068263713 -0.22083435 -395.3816 0 1404500 -395.3816 -395.3816 -0.00018205113 -0.006012611 0.00062422755 0.00484223 -395.3816 0 1404600 -395.3816 -395.3816 0.0021025569 0.0010401707 0.0063719523 -0.0011044523 -395.3816 0 1404700 -395.3816 -395.3816 0.0018876073 0.0019429603 0.0025124502 0.0012074113 -395.3816 0 1404800 -395.3816 -395.3816 0.0001080715 4.9430421e-05 8.3138463e-05 0.00019164562 -395.3816 0 1404900 -395.3816 -395.3816 7.2971128e-07 -4.6081434e-07 3.170794e-07 2.3328688e-06 -395.3816 0 1405000 -395.3816 -395.3816 7.9374878e-09 9.8752271e-09 1.0758462e-08 3.1787747e-09 -395.3816 0 1405100 -395.3816 -395.3816 -3.3954346e-09 -5.5117496e-09 -2.8658573e-09 -1.808697e-09 -395.3816 0 Loop time of 1.31501 on 1 procs for 1416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.381049925 -395.38159933 -395.38159933 Force two-norm initial, final = 0.443892 7.84143e-12 Force max component initial, final = 0.362238 6.61491e-12 Final line search alpha, max atom move = 1 6.61491e-12 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 88.02 Neigh | 0.013979 | 0.013979 | 0.013979 | 0.0 | 1.06 Comm | 0.035094 | 0.035094 | 0.035094 | 0.0 | 2.67 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.02 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.10 Other | | 0.1069 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1405100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405100 -395.39226 -395.39226 -17.701204 -157.93964 95.407631 9.4283962 -395.39226 0 1405200 -395.39237 -395.39237 -0.089745179 0.62143839 -0.65333788 -0.23733605 -395.39237 0 1405300 -395.39237 -395.39237 0.070172744 0.074168421 0.071646389 0.064703422 -395.39237 0 1405355 -395.39237 -395.39237 0.012002759 0.039638867 -0.00096164679 -0.0026689443 -395.39237 0 Loop time of 0.23528 on 1 procs for 255 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 = -395.392264251 -395.392369003 -395.392369003 Force two-norm initial, final = 0.223341 5.98038e-05 Force max component initial, final = 0.189487 4.7567e-05 Final line search alpha, max atom move = 1 4.7567e-05 Iterations, force evaluations = 255 510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20448 | 0.20448 | 0.20448 | 0.0 | 86.91 Neigh | 0.0055158 | 0.0055158 | 0.0055158 | 0.0 | 2.34 Comm | 0.0064318 | 0.0064318 | 0.0064318 | 0.0 | 2.73 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.02 Modify | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.10 Other | | 0.0186 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1405355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405355 -395.38177 -395.38177 106.31477 7.4175217 136.37052 175.15627 -395.38177 0 1405400 -395.38222 -395.38222 2.0044554 2.5110003 1.5996445 1.9027215 -395.38222 0 1405500 -395.38224 -395.38224 0.8429342 1.4540279 1.6040691 -0.52929447 -395.38224 0 1405600 -395.38224 -395.38224 0.34901798 0.16300661 0.071279185 0.81276814 -395.38224 0 1405700 -395.38224 -395.38224 0.43669475 0.39748283 0.9783253 -0.065723878 -395.38224 0 1405800 -395.38224 -395.38224 0.057835524 0.038624887 0.042198279 0.092683408 -395.38224 0 1405900 -395.38224 -395.38224 -0.00039508555 0.00011193651 0.00065870778 -0.0019559009 -395.38224 0 1406000 -395.38224 -395.38224 0.0012597025 0.0015473948 0.00061566498 0.0016160478 -395.38224 0 1406100 -395.38224 -395.38224 1.1173842e-05 -4.1670224e-05 6.6790805e-05 8.4009448e-06 -395.38224 0 1406154 -395.38224 -395.38224 1.3943099e-08 2.4093554e-09 2.9314957e-08 1.0104986e-08 -395.38224 0 Loop time of 0.77093 on 1 procs for 799 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 = -395.38176693 -395.382239429 -395.382239429 Force two-norm initial, final = 0.275581 1.89868e-10 Force max component initial, final = 0.210137 3.99325e-11 Final line search alpha, max atom move = 1 3.99325e-11 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67037 | 0.67037 | 0.67037 | 0.0 | 86.96 Neigh | 0.015499 | 0.015499 | 0.015499 | 0.0 | 2.01 Comm | 0.020823 | 0.020823 | 0.020823 | 0.0 | 2.70 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.10 Other | | 0.06333 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1406154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406154 -395.35115 -395.35115 161.54637 80.760577 149.20452 254.67403 -395.35115 0 1406200 -395.35188 -395.35188 19.592621 8.5855046 32.557178 17.635181 -395.35188 0 1406300 -395.35191 -395.35191 -1.0847517 -2.0298758 0.64589578 -1.8702751 -395.35191 0 1406400 -395.35191 -395.35191 -0.93960827 -0.81972444 -0.19075357 -1.8083468 -395.35191 0 1406500 -395.35191 -395.35191 -0.32942362 -0.32090308 0.069806613 -0.73717439 -395.35191 0 1406600 -395.35191 -395.35191 -0.11265536 -0.28949633 -0.16395322 0.11548346 -395.35191 0 1406700 -395.35191 -395.35191 -0.16933358 -0.073129318 -0.29439654 -0.1404749 -395.35191 0 1406800 -395.35191 -395.35191 -0.073110374 -0.045886752 -0.14031318 -0.033131193 -395.35191 0 1406900 -395.35191 -395.35191 -0.10587657 -0.2077199 0.079362888 -0.18927269 -395.35191 0 1406939 -395.35191 -395.35191 0.074630282 0.079281179 0.13242012 0.012189544 -395.35191 0 Loop time of 0.759874 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 = -395.351147348 -395.351907073 -395.351907073 Force two-norm initial, final = 0.377386 0.000251002 Force max component initial, final = 0.305572 0.000158903 Final line search alpha, max atom move = 1 0.000158903 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66135 | 0.66135 | 0.66135 | 0.0 | 87.03 Neigh | 0.015236 | 0.015236 | 0.015236 | 0.0 | 2.01 Comm | 0.020437 | 0.020437 | 0.020437 | 0.0 | 2.69 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.10 Other | | 0.06193 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 38 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 : 1406939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406939 -395.30349 -395.30349 189.85484 108.90935 141.81289 318.84228 -395.30349 0 1407000 -395.30455 -395.30455 -0.46192313 -1.4934801 -1.8176973 1.925408 -395.30455 0 1407100 -395.30459 -395.30459 0.1857858 -0.34113605 0.34952198 0.54897148 -395.30459 0 1407200 -395.30459 -395.30459 0.9655533 1.5629848 -0.11413428 1.4478094 -395.30459 0 1407300 -395.30459 -395.30459 -0.58109082 -0.29344257 -1.9061487 0.45631879 -395.30459 0 1407400 -395.30459 -395.30459 0.10460479 0.036038131 0.056107812 0.22166844 -395.30459 0 1407500 -395.30459 -395.30459 0.027913651 -0.002128828 0.034970508 0.050899275 -395.30459 0 1407600 -395.30459 -395.30459 0.013312556 0.0047688988 0.019368099 0.01580067 -395.30459 0 1407700 -395.30459 -395.30459 -0.00071626832 -0.00062740751 0.0022831882 -0.0038045857 -395.30459 0 1407800 -395.30459 -395.30459 -0.00040992728 -0.00061048942 -2.1056707e-05 -0.0005982357 -395.30459 0 1407900 -395.30459 -395.30459 -0.00016070898 -0.00011441375 -0.0001754254 -0.0001922878 -395.30459 0 1408000 -395.30459 -395.30459 -5.5937307e-06 -1.0300007e-05 -5.2823964e-06 -1.198789e-06 -395.30459 0 1408016 -395.30459 -395.30459 4.1970212e-07 2.0444409e-06 -1.0900766e-07 -6.7632685e-07 -395.30459 0 Loop time of 1.03668 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.303493036 -395.304591804 -395.304591804 Force two-norm initial, final = 0.449845 7.67494e-09 Force max component initial, final = 0.382631 2.454e-09 Final line search alpha, max atom move = 1 2.454e-09 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88918 | 0.88918 | 0.88918 | 0.0 | 85.77 Neigh | 0.035561 | 0.035561 | 0.035561 | 0.0 | 3.43 Comm | 0.028317 | 0.028317 | 0.028317 | 0.0 | 2.73 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00099874 | 0.00099874 | 0.00099874 | 0.0 | 0.10 Other | | 0.08238 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 80 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 : 1408016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408016 -395.24724 -395.24724 228.0522 152.01514 123.99314 408.14832 -395.24724 0 1408100 -395.24909 -395.24909 -1.7380917 -22.134183 3.4611318 13.458776 -395.24909 0 1408200 -395.24914 -395.24914 0.84374266 2.6637357 -0.92294929 0.79044157 -395.24914 0 1408300 -395.24914 -395.24914 0.41492043 0.34205114 -0.047007235 0.94971738 -395.24914 0 1408400 -395.24914 -395.24914 -0.14320819 -0.17961217 -0.17756534 -0.072447048 -395.24914 0 1408500 -395.24914 -395.24914 -0.15917114 -0.20415167 -0.16759375 -0.10576799 -395.24914 0 1408600 -395.24914 -395.24914 -0.08649557 -0.15722074 -0.043715498 -0.058550471 -395.24914 0 1408700 -395.24914 -395.24914 -0.07031881 -0.04938979 -0.1002475 -0.061319141 -395.24914 0 1408800 -395.24914 -395.24914 0.019414858 0.093539203 0.044869014 -0.080163643 -395.24914 0 1408900 -395.24914 -395.24914 0.044448881 0.076634449 0.022498703 0.034213492 -395.24914 0 1409000 -395.24914 -395.24914 0.029505325 0.036186315 0.016770902 0.035558756 -395.24914 0 1409100 -395.24914 -395.24914 -0.039715619 -0.039371412 -0.012484092 -0.067291352 -395.24914 0 1409200 -395.24914 -395.24914 -0.02558358 -0.02372687 -0.0081356648 -0.044888205 -395.24914 0 1409299 -395.24914 -395.24914 0.022049273 0.027139062 0.034541754 0.0044670038 -395.24914 0 Loop time of 1.23019 on 1 procs for 1283 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 = -395.247240312 -395.249136992 -395.249136992 Force two-norm initial, final = 0.557734 6.88005e-05 Force max component initial, final = 0.489912 4.14766e-05 Final line search alpha, max atom move = 1 4.14766e-05 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0697 | 1.0697 | 1.0697 | 0.0 | 86.95 Neigh | 0.02563 | 0.02563 | 0.02563 | 0.0 | 2.08 Comm | 0.033078 | 0.033078 | 0.033078 | 0.0 | 2.69 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.10 Other | | 0.1003 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1409299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409299 -395.19339 -395.19339 198.98248 128.52259 94.477672 373.94717 -395.19339 0 1409300 -395.19345 -395.19345 -76.152154 -117.96326 -142.59369 32.100492 -395.19345 0 1409400 -395.19493 -395.19493 5.1230355 7.1954017 3.4798116 4.6938931 -395.19493 0 1409500 -395.19494 -395.19494 0.32637186 1.1432708 0.73251776 -0.89667294 -395.19494 0 1409600 -395.19494 -395.19494 0.13943497 0.13900144 0.16185639 0.11744707 -395.19494 0 1409700 -395.19494 -395.19494 -0.033516464 -0.049260353 -0.020364077 -0.030924961 -395.19494 0 1409800 -395.19494 -395.19494 -0.0011771123 -0.0012296789 -0.0023549468 5.3288786e-05 -395.19494 0 1409900 -395.19494 -395.19494 -0.00062181205 7.976057e-05 -0.0014983132 -0.00044688353 -395.19494 0 1410000 -395.19494 -395.19494 -0.00025936152 -0.00054424941 -0.00022298537 -1.0849773e-05 -395.19494 0 1410100 -395.19494 -395.19494 -2.8177232e-06 -5.3813186e-06 -3.3767145e-06 3.0486354e-07 -395.19494 0 1410200 -395.19494 -395.19494 -5.1781359e-09 -2.5862314e-08 -2.3950739e-08 3.4278645e-08 -395.19494 0 1410300 -395.19494 -395.19494 -8.6227864e-10 6.8055056e-10 1.1234683e-09 -4.3908548e-09 -395.19494 0 1410306 -395.19494 -395.19494 2.4103015e-09 3.0864245e-09 6.2342461e-10 3.5210554e-09 -395.19494 0 Loop time of 0.953782 on 1 procs for 1007 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 = -395.193391183 -395.194939208 -395.194939208 Force two-norm initial, final = 0.500754 6.02408e-12 Force max component initial, final = 0.448988 4.22755e-12 Final line search alpha, max atom move = 1 4.22755e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81859 | 0.81859 | 0.81859 | 0.0 | 85.83 Neigh | 0.032241 | 0.032241 | 0.032241 | 0.0 | 3.38 Comm | 0.026231 | 0.026231 | 0.026231 | 0.0 | 2.75 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.09 Other | | 0.0756 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 78 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410306 -395.14391 -395.14391 122.20692 46.154922 62.287975 258.17787 -395.14391 0 1410400 -395.14456 -395.14456 3.7600496 0.10517519 7.4163746 3.7585991 -395.14456 0 1410500 -395.14457 -395.14457 0.30395577 1.4933957 -0.27414579 -0.30738265 -395.14457 0 1410600 -395.14457 -395.14457 0.022381035 0.031497994 0.0043556319 0.031289478 -395.14457 0 1410700 -395.14457 -395.14457 0.011742851 0.010428061 0.0099287536 0.014871737 -395.14457 0 1410800 -395.14457 -395.14457 -0.0002888226 0.004843034 0.0056770152 -0.011386517 -395.14457 0 1410900 -395.14457 -395.14457 0.014460641 0.026221209 0.013531465 0.0036292486 -395.14457 0 1411000 -395.14457 -395.14457 0.00082266733 -0.008240235 -0.0024285132 0.01313675 -395.14457 0 1411100 -395.14457 -395.14457 -0.00015415674 0.00094614914 -0.00066120104 -0.00074741833 -395.14457 0 1411200 -395.14457 -395.14457 -8.2467051e-05 -0.0005387182 0.00021322841 7.8088636e-05 -395.14457 0 1411300 -395.14457 -395.14457 -3.2837492e-07 1.6753631e-07 3.7202095e-07 -1.524682e-06 -395.14457 0 1411400 -395.14457 -395.14457 1.0064876e-08 7.2471394e-08 -1.5721932e-08 -2.6554833e-08 -395.14457 0 1411496 -395.14457 -395.14457 5.7192913e-10 1.3684538e-10 -4.260226e-09 5.839168e-09 -395.14457 0 Loop time of 1.12516 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.143914147 -395.144572354 -395.144572354 Force two-norm initial, final = 0.331086 9.84661e-12 Force max component initial, final = 0.310066 7.01235e-12 Final line search alpha, max atom move = 1 7.01235e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96977 | 0.96977 | 0.96977 | 0.0 | 86.19 Neigh | 0.033009 | 0.033009 | 0.033009 | 0.0 | 2.93 Comm | 0.030521 | 0.030521 | 0.030521 | 0.0 | 2.71 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.10 Other | | 0.09055 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1411496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411496 -395.10082 -395.10082 81.374399 6.7728727 40.569319 196.78101 -395.10082 0 1411500 -395.10088 -395.10088 -57.11468 -139.75961 -74.456551 42.872126 -395.10088 0 1411600 -395.10115 -395.10115 3.3535792 7.7780576 3.9050344 -1.6223545 -395.10115 0 1411700 -395.10116 -395.10116 1.4049426 0.88440749 1.4432063 1.887214 -395.10116 0 1411800 -395.10116 -395.10116 -0.075348295 -0.26239218 -0.033718381 0.070065673 -395.10116 0 1411900 -395.10116 -395.10116 0.032147508 0.038679841 0.039365281 0.018397402 -395.10116 0 1412000 -395.10116 -395.10116 0.017460095 0.010650515 0.011539639 0.03019013 -395.10116 0 1412100 -395.10116 -395.10116 3.5453438e-05 0.0023276029 -1.2696097e-05 -0.0022085465 -395.10116 0 1412200 -395.10116 -395.10116 -0.00065247593 -0.0012854131 -0.0002210064 -0.00045100832 -395.10116 0 1412300 -395.10116 -395.10116 -1.5159081e-07 -3.9526858e-06 2.1279809e-06 1.3699325e-06 -395.10116 0 1412400 -395.10116 -395.10116 -2.8117785e-08 -6.5006628e-08 -1.2819558e-08 -6.5271709e-09 -395.10116 0 1412500 -395.10116 -395.10116 -4.5934407e-09 -3.6024273e-09 -6.0411641e-09 -4.1367307e-09 -395.10116 0 1412554 -395.10116 -395.10116 5.29623e-10 2.9611351e-10 4.0321459e-10 8.8954088e-10 -395.10116 0 Loop time of 1.01424 on 1 procs for 1058 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 = -395.10082476 -395.101155801 -395.101155801 Force two-norm initial, final = 0.245603 1.59073e-12 Force max component initial, final = 0.236367 1.06842e-12 Final line search alpha, max atom move = 1 1.06842e-12 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8814 | 0.8814 | 0.8814 | 0.0 | 86.90 Neigh | 0.021652 | 0.021652 | 0.021652 | 0.0 | 2.13 Comm | 0.027249 | 0.027249 | 0.027249 | 0.0 | 2.69 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.10 Other | | 0.08271 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 54 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 : 1412554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412554 -395.06824 -395.06824 62.942936 -1.4573021 28.48052 161.80559 -395.06824 0 1412600 -395.06842 -395.06842 -3.9823121 -4.1428116 -4.0446325 -3.7594923 -395.06842 0 1412700 -395.06843 -395.06843 1.4671739 2.4470008 1.0799755 0.87454532 -395.06843 0 1412800 -395.06843 -395.06843 0.084935819 0.089825832 0.091038741 0.073942883 -395.06843 0 1412900 -395.06843 -395.06843 -0.14882867 -0.10264579 -0.34056616 -0.0032740494 -395.06843 0 1413000 -395.06843 -395.06843 0.0043089985 0.015275017 -0.0052681326 0.0029201111 -395.06843 0 1413100 -395.06843 -395.06843 -0.0026601586 -0.0049902235 -0.0041092803 0.0011190281 -395.06843 0 1413200 -395.06843 -395.06843 0.003194825 -0.0013964644 0.0091973838 0.0017835555 -395.06843 0 1413300 -395.06843 -395.06843 -0.00080458375 -0.00038599698 -0.001166271 -0.00086148329 -395.06843 0 1413400 -395.06843 -395.06843 -4.4606432e-06 1.2096503e-05 4.3395144e-05 -6.8873577e-05 -395.06843 0 1413500 -395.06843 -395.06843 -3.6385045e-07 -1.5467292e-06 7.6149528e-08 3.7902834e-07 -395.06843 0 1413527 -395.06843 -395.06843 3.025382e-07 8.3955108e-07 -4.2506712e-07 4.9313064e-07 -395.06843 0 Loop time of 0.936332 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.068243854 -395.068431366 -395.068431366 Force two-norm initial, final = 0.199513 1.28073e-09 Force max component initial, final = 0.194378 1.00867e-09 Final line search alpha, max atom move = 1 1.00867e-09 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81196 | 0.81196 | 0.81196 | 0.0 | 86.72 Neigh | 0.021562 | 0.021562 | 0.021562 | 0.0 | 2.30 Comm | 0.025421 | 0.025421 | 0.025421 | 0.0 | 2.71 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.10 Other | | 0.07627 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 44 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 : 1413527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413527 -395.04898 -395.04898 44.55185 -2.9778598 10.077003 126.55641 -395.04898 0 1413600 -395.04907 -395.04907 0.95652779 2.5277217 1.2042611 -0.86239942 -395.04907 0 1413700 -395.04907 -395.04907 0.17643548 0.23859018 -0.52875157 0.81946782 -395.04907 0 1413800 -395.04907 -395.04907 -0.097407636 -0.008016132 -0.0024786879 -0.28172809 -395.04907 0 1413900 -395.04907 -395.04907 0.0099803944 0.010294797 0.016937619 0.0027087669 -395.04907 0 1414000 -395.04907 -395.04907 -0.0021131819 0.00018960518 -0.0049658098 -0.0015633411 -395.04907 0 1414100 -395.04907 -395.04907 -0.0040178356 -0.0030742249 -0.0056363685 -0.0033429135 -395.04907 0 1414200 -395.04907 -395.04907 0.0001876743 0.0029203695 -0.0027783782 0.00042103156 -395.04907 0 1414300 -395.04907 -395.04907 -0.0002373983 -0.00035082721 -0.00020438034 -0.00015698734 -395.04907 0 1414400 -395.04907 -395.04907 -8.2445456e-07 1.5209719e-05 -9.0374127e-06 -8.6456699e-06 -395.04907 0 1414500 -395.04907 -395.04907 -4.9461006e-08 -3.1180747e-08 -2.0724559e-07 9.0043323e-08 -395.04907 0 1414600 -395.04907 -395.04907 6.6417235e-09 -1.1887384e-08 -2.6626449e-08 5.8439003e-08 -395.04907 0 1414700 -395.04907 -395.04907 -5.3073802e-09 -9.8030592e-09 2.5660667e-09 -8.685148e-09 -395.04907 0 1414709 -395.04907 -395.04907 -2.4046662e-09 -2.8619429e-09 -1.6677351e-09 -2.6843207e-09 -395.04907 0 Loop time of 1.10125 on 1 procs for 1182 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 = -395.048983935 -395.049074949 -395.049074949 Force two-norm initial, final = 0.153407 5.30298e-12 Force max component initial, final = 0.152046 3.4387e-12 Final line search alpha, max atom move = 1 3.4387e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96195 | 0.96195 | 0.96195 | 0.0 | 87.35 Neigh | 0.01805 | 0.01805 | 0.01805 | 0.0 | 1.64 Comm | 0.02985 | 0.02985 | 0.02985 | 0.0 | 2.71 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.10 Other | | 0.09007 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 44 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 : 1414709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414709 -395.04421 -395.04421 24.389003 -4.6894352 -5.637425 83.493868 -395.04421 0 1414800 -395.04425 -395.04425 0.74557887 0.12348357 0.98927754 1.1239755 -395.04425 0 1414900 -395.04425 -395.04425 -0.028623338 -0.031055574 -0.036450684 -0.018363757 -395.04425 0 1414982 -395.04425 -395.04425 -0.063873953 -0.045974594 -0.13375675 -0.01189052 -395.04425 0 Loop time of 0.268712 on 1 procs for 273 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044205413 -395.0442485 -395.0442485 Force two-norm initial, final = 0.101834 0.000174139 Force max component initial, final = 0.100317 0.000160719 Final line search alpha, max atom move = 1 0.000160719 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22784 | 0.22784 | 0.22784 | 0.0 | 84.79 Neigh | 0.01093 | 0.01093 | 0.01093 | 0.0 | 4.07 Comm | 0.0075228 | 0.0075228 | 0.0075228 | 0.0 | 2.80 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.02 Modify | 0.00084734 | 0.00084734 | 0.00084734 | 0.0 | 0.32 Other | | 0.02153 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1414982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414982 -395.05317 -395.05317 -7.8602099 -21.951501 -20.379285 18.750156 -395.05317 0 1415000 -395.05324 -395.05324 2.9544884 -3.5932867 3.3288261 9.1279258 -395.05324 0 1415100 -395.05324 -395.05324 -0.10333969 -0.33936886 0.31520512 -0.28585532 -395.05324 0 1415200 -395.05324 -395.05324 0.15458489 -0.13075111 0.34782093 0.24668484 -395.05324 0 1415300 -395.05324 -395.05324 0.10612599 0.22540604 0.07131527 0.021656669 -395.05324 0 1415400 -395.05324 -395.05324 0.083564562 -0.18970818 -0.10883822 0.54924009 -395.05324 0 1415500 -395.05324 -395.05324 0.064060085 0.023093685 0.13209548 0.036991088 -395.05324 0 1415600 -395.05324 -395.05324 0.042172918 0.074615737 0.04807967 0.0038233463 -395.05324 0 1415700 -395.05324 -395.05324 0.0079178096 -0.0014228916 0.01446865 0.01070767 -395.05324 0 1415800 -395.05324 -395.05324 -0.0013151394 0.0031278723 -0.0094893201 0.0024160294 -395.05324 0 1415883 -395.05324 -395.05324 -2.87022e-05 0.00037249639 -0.0013837457 0.00092514266 -395.05324 0 Loop time of 0.824296 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.053166937 -395.053243414 -395.053243414 Force two-norm initial, final = 0.051985 2.59039e-06 Force max component initial, final = 0.0263755 1.66261e-06 Final line search alpha, max atom move = 1 1.66261e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72674 | 0.72674 | 0.72674 | 0.0 | 88.17 Neigh | 0.0073941 | 0.0073941 | 0.0073941 | 0.0 | 0.90 Comm | 0.02168 | 0.02168 | 0.02168 | 0.0 | 2.63 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00084114 | 0.00084114 | 0.00084114 | 0.0 | 0.10 Other | | 0.06744 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1415883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415883 -395.07313 -395.07313 -67.680713 -72.469512 -50.354368 -80.218258 -395.07313 0 1415900 -395.07343 -395.07343 -13.36495 -20.902396 -8.3671433 -10.825312 -395.07343 0 1416000 -395.07345 -395.07345 3.1403149 4.6220039 0.84796348 3.9509773 -395.07345 0 1416100 -395.07345 -395.07345 -0.52545413 -0.77511387 -2.0804968 1.2792483 -395.07345 0 1416200 -395.07345 -395.07345 -0.071471229 -0.061612305 0.01601176 -0.16881314 -395.07345 0 1416300 -395.07346 -395.07346 -0.031173253 -0.061385041 -0.023601484 -0.0085332323 -395.07346 0 1416400 -395.07346 -395.07346 -0.055990279 -0.10306834 -0.051371021 -0.013531474 -395.07346 0 1416500 -395.07346 -395.07346 -0.025064246 -0.014742783 -0.009790311 -0.050659644 -395.07346 0 1416600 -395.07346 -395.07346 -0.0002752786 0.0030069385 -0.00077279741 -0.0030599768 -395.07346 0 1416645 -395.07346 -395.07346 0.0030883362 -0.016587397 0.018108427 0.0077439795 -395.07346 0 Loop time of 0.717923 on 1 procs for 762 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.073125273 -395.073455042 -395.073455042 Force two-norm initial, final = 0.153604 3.36955e-05 Force max component initial, final = 0.096383 2.17543e-05 Final line search alpha, max atom move = 1 2.17543e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62555 | 0.62555 | 0.62555 | 0.0 | 87.13 Neigh | 0.012076 | 0.012076 | 0.012076 | 0.0 | 1.68 Comm | 0.01946 | 0.01946 | 0.01946 | 0.0 | 2.71 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.02 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.10 Other | | 0.05995 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1416645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416645 -395.10108 -395.10108 -153.53367 -151.6139 -91.247628 -217.73948 -395.10108 0 1416700 -395.10221 -395.10221 -7.8947181 -6.0917512 -9.8754699 -7.7169333 -395.10221 0 1416800 -395.10225 -395.10225 -0.70854351 -1.77886 -0.35902703 0.012256496 -395.10225 0 1416900 -395.10226 -395.10226 -0.12089017 -0.28476084 -0.46966839 0.39175872 -395.10226 0 1417000 -395.10226 -395.10226 -0.0074569825 -0.032569378 0.020648359 -0.010449928 -395.10226 0 1417100 -395.10226 -395.10226 -0.0015678681 -0.005505286 0.0016219849 -0.00082030327 -395.10226 0 1417200 -395.10226 -395.10226 -0.003321538 -0.003765959 0.0065115152 -0.01271017 -395.10226 0 1417300 -395.10226 -395.10226 -0.0085201959 -0.0071513026 -0.0067311358 -0.011678149 -395.10226 0 1417342 -395.10226 -395.10226 -0.001116909 -0.001915962 -0.007454705 0.00601994 -395.10226 0 Loop time of 0.666412 on 1 procs for 697 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 = -395.101084199 -395.102258867 -395.102258867 Force two-norm initial, final = 0.349997 1.32272e-05 Force max component initial, final = 0.261585 8.95271e-06 Final line search alpha, max atom move = 1 8.95271e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57076 | 0.57076 | 0.57076 | 0.0 | 85.65 Neigh | 0.021854 | 0.021854 | 0.021854 | 0.0 | 3.28 Comm | 0.01865 | 0.01865 | 0.01865 | 0.0 | 2.80 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.09 Other | | 0.05438 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1417342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417342 -395.1359 -395.1359 -212.08295 -188.30371 -130.48244 -317.46269 -395.1359 0 1417400 -395.13769 -395.13769 28.727792 26.1716 15.350243 44.661534 -395.13769 0 1417500 -395.13774 -395.13774 -1.1030133 -2.6723604 -3.1139154 2.4772359 -395.13774 0 1417600 -395.13774 -395.13774 -0.24815767 0.14886535 -0.47963695 -0.41370141 -395.13774 0 1417700 -395.13774 -395.13774 0.023693803 0.0082297301 0.19955639 -0.13670471 -395.13774 0 1417800 -395.13774 -395.13774 -0.071676938 -0.029531797 -0.1328087 -0.052690319 -395.13774 0 1417900 -395.13774 -395.13774 0.0022940169 -0.0015028601 0.0088628507 -0.00047793979 -395.13774 0 1418000 -395.13774 -395.13774 0.00013724121 5.8788233e-05 -6.6556057e-05 0.00041949147 -395.13774 0 1418100 -395.13774 -395.13774 6.5883626e-05 6.935414e-05 6.5613724e-05 6.2683015e-05 -395.13774 0 1418200 -395.13774 -395.13774 3.6401202e-09 -1.948429e-08 -1.3607785e-08 4.4012436e-08 -395.13774 0 1418300 -395.13774 -395.13774 6.1705856e-10 1.6103846e-09 2.7192624e-09 -2.4784714e-09 -395.13774 0 1418400 -395.13774 -395.13774 -2.1549025e-09 -2.5125115e-10 -5.2257509e-09 -9.8770535e-10 -395.13774 0 1418500 -395.13774 -395.13774 2.5908817e-09 4.027662e-09 1.2366383e-09 2.5083447e-09 -395.13774 0 1418518 -395.13774 -395.13774 -2.308006e-10 1.8681592e-12 -1.423236e-10 -5.5194634e-10 -395.13774 0 Loop time of 1.09088 on 1 procs for 1176 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135898277 -395.137741923 -395.137741923 Force two-norm initial, final = 0.485398 9.45883e-13 Force max component initial, final = 0.381286 6.62871e-13 Final line search alpha, max atom move = 1 6.62871e-13 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93977 | 0.93977 | 0.93977 | 0.0 | 86.15 Neigh | 0.030499 | 0.030499 | 0.030499 | 0.0 | 2.80 Comm | 0.030162 | 0.030162 | 0.030162 | 0.0 | 2.76 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.10 Other | | 0.08916 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1418518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418518 -395.17014 -395.17014 -174.26674 -115.07967 -155.25902 -252.46152 -395.17014 0 1418600 -395.17114 -395.17114 0.33834561 0.37053698 0.43242696 0.21207288 -395.17114 0 1418700 -395.17115 -395.17115 -0.80403389 -0.01664141 -0.97913283 -1.4163274 -395.17115 0 1418800 -395.17115 -395.17115 0.10725322 -0.16258192 -0.020517114 0.5048587 -395.17115 0 1418900 -395.17115 -395.17115 -0.091860321 -0.045564808 -0.044714125 -0.18530203 -395.17115 0 1419000 -395.17115 -395.17115 -0.056519438 -0.056055946 -0.035686745 -0.077815622 -395.17115 0 1419100 -395.17115 -395.17115 -0.051148685 -0.048164075 -0.091005298 -0.014276683 -395.17115 0 1419200 -395.17115 -395.17115 -0.0084972412 -0.029939313 -0.01121071 0.0156583 -395.17115 0 1419300 -395.17115 -395.17115 0.0062437201 0.017853467 0.021631813 -0.02075412 -395.17115 0 1419400 -395.17115 -395.17115 0.00075169591 0.00082860756 -0.00059527614 0.0020217563 -395.17115 0 1419500 -395.17115 -395.17115 0.0015659267 0.0016001573 0.0010538697 0.0020437531 -395.17115 0 1419600 -395.17115 -395.17115 4.83447e-06 7.2577812e-06 1.8918614e-06 5.3537674e-06 -395.17115 0 1419700 -395.17115 -395.17115 -2.9192771e-08 -2.9988246e-08 -7.1216544e-09 -5.0468413e-08 -395.17115 0 1419726 -395.17115 -395.17115 -2.1959678e-09 -4.3713665e-09 6.2745691e-10 -2.8439939e-09 -395.17115 0 Loop time of 1.15832 on 1 procs for 1208 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.17014412 -395.171150332 -395.171150332 Force two-norm initial, final = 0.392971 1.03902e-11 Force max component initial, final = 0.303117 5.24721e-12 Final line search alpha, max atom move = 1 5.24721e-12 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0044 | 1.0044 | 1.0044 | 0.0 | 86.71 Neigh | 0.021905 | 0.021905 | 0.021905 | 0.0 | 1.89 Comm | 0.03236 | 0.03236 | 0.03236 | 0.0 | 2.79 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.10 Other | | 0.0983 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1419726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419726 -395.19301 -395.19301 -138.76151 -53.494612 -163.27238 -199.51753 -395.19301 0 1419800 -395.19362 -395.19362 6.0181741 7.0864831 5.8981908 5.0698483 -395.19362 0 1419900 -395.19363 -395.19363 1.5338811 1.2787774 2.151353 1.171513 -395.19363 0 1420000 -395.19363 -395.19363 -0.14600499 -0.26145135 0.02476899 -0.20133262 -395.19363 0 1420100 -395.19363 -395.19363 0.024204826 0.11069653 -0.054745945 0.016663891 -395.19363 0 1420200 -395.19363 -395.19363 0.012529027 0.015669268 0.025856564 -0.0039387516 -395.19363 0 1420300 -395.19363 -395.19363 0.012290157 0.029903959 0.015767894 -0.008801384 -395.19363 0 1420400 -395.19363 -395.19363 0.00576672 0.0040954109 0.013810937 -0.00060618781 -395.19363 0 1420500 -395.19363 -395.19363 0.00025969005 0.00036423711 9.7313066e-06 0.00040510173 -395.19363 0 1420600 -395.19363 -395.19363 5.4052359e-08 -3.398643e-05 9.0432655e-06 2.5105322e-05 -395.19363 0 1420700 -395.19363 -395.19363 -4.7948935e-06 -6.9613026e-06 -4.4672685e-06 -2.9561093e-06 -395.19363 0 1420709 -395.19363 -395.19363 -2.0825406e-07 -2.724661e-07 2.2475311e-09 -3.545436e-07 -395.19363 0 Loop time of 0.935294 on 1 procs for 983 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 = -395.19301402 -395.193630466 -395.193630466 Force two-norm initial, final = 0.324081 7.0494e-10 Force max component initial, final = 0.239491 4.25555e-10 Final line search alpha, max atom move = 1 4.25555e-10 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81178 | 0.81178 | 0.81178 | 0.0 | 86.79 Neigh | 0.018172 | 0.018172 | 0.018172 | 0.0 | 1.94 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 2.76 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00096893 | 0.00096893 | 0.00096893 | 0.0 | 0.10 Other | | 0.07839 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15642 ave 15642 max 15642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15642 Ave neighs/atom = 134.845 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 : 1420709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420709 -395.20172 -395.20172 -80.800296 42.030014 -143.71871 -140.71219 -395.20172 0 1420800 -395.20206 -395.20206 -2.4385431 -5.4271422 -2.4898323 0.60134528 -395.20206 0 1420900 -395.20206 -395.20206 0.95467704 1.4934851 0.11619788 1.2543482 -395.20206 0 1421000 -395.20206 -395.20206 1.0950856 1.3848731 0.44590289 1.4544808 -395.20206 0 1421100 -395.20207 -395.20207 0.28204331 0.29262136 0.39108004 0.16242854 -395.20207 0 1421200 -395.20207 -395.20207 -0.025874423 0.13791556 -0.066975118 -0.14856371 -395.20207 0 1421300 -395.20207 -395.20207 -0.027801965 0.021237507 -0.047684677 -0.056958725 -395.20207 0 1421400 -395.20207 -395.20207 0.009819669 0.0067389928 0.015862525 0.006857489 -395.20207 0 1421500 -395.20207 -395.20207 3.0258962e-05 3.1463155e-05 2.949697e-05 2.9816761e-05 -395.20207 0 1421600 -395.20207 -395.20207 7.6262108e-09 4.3903164e-08 -3.7740094e-08 1.6715562e-08 -395.20207 0 1421700 -395.20207 -395.20207 -4.5409501e-09 -6.715792e-09 -2.4570695e-09 -4.4499889e-09 -395.20207 0 1421800 -395.20207 -395.20207 -1.7565919e-09 -3.7342026e-09 -2.2227397e-09 6.8716667e-10 -395.20207 0 1421808 -395.20207 -395.20207 1.4962336e-09 3.1223027e-09 5.5635054e-11 1.310763e-09 -395.20207 0 Loop time of 1.0182 on 1 procs for 1099 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.201722333 -395.202065306 -395.202065306 Force two-norm initial, final = 0.251663 4.1876e-12 Force max component initial, final = 0.172479 3.74605e-12 Final line search alpha, max atom move = 1 3.74605e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88474 | 0.88474 | 0.88474 | 0.0 | 86.89 Neigh | 0.019411 | 0.019411 | 0.019411 | 0.0 | 1.91 Comm | 0.028168 | 0.028168 | 0.028168 | 0.0 | 2.77 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.02 Modify | 0.0010207 | 0.0010207 | 0.0010207 | 0.0 | 0.10 Other | | 0.08465 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 48 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 : 1421808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421808 -395.19578 -395.19578 29.488079 205.04579 -105.39362 -11.187941 -395.19578 0 1421900 -395.19587 -395.19587 1.5928506 1.6508186 1.4895007 1.6382327 -395.19587 0 1422000 -395.19587 -395.19587 -0.0037854482 -0.72472638 0.26841707 0.44495296 -395.19587 0 1422100 -395.19587 -395.19587 0.11737722 0.40196961 0.18833221 -0.23817016 -395.19587 0 1422200 -395.19587 -395.19587 0.031282715 -0.082959807 0.10953467 0.06727328 -395.19587 0 1422300 -395.19587 -395.19587 -0.0016840127 0.0058772605 -0.016394611 0.0054653124 -395.19587 0 1422400 -395.19587 -395.19587 -0.0064390569 0.011047438 -0.011866629 -0.01849798 -395.19587 0 1422500 -395.19587 -395.19587 -0.0014966022 0.0047858152 -0.0083896232 -0.0008859987 -395.19587 0 1422541 -395.19587 -395.19587 0.0015188679 -0.0032811661 0.0022604891 0.0055772806 -395.19587 0 Loop time of 0.648427 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 = -395.19578482 -395.195874328 -395.195874328 Force two-norm initial, final = 0.277497 9.97654e-06 Force max component initial, final = 0.246047 6.69308e-06 Final line search alpha, max atom move = 1 6.69308e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5741 | 0.5741 | 0.5741 | 0.0 | 88.54 Neigh | 0.002044 | 0.002044 | 0.002044 | 0.0 | 0.32 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 2.65 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.10 Other | | 0.05433 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1422541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422541 -395.17457 -395.17457 145.56866 332.70281 -65.484269 169.48744 -395.17457 0 1422600 -395.17521 -395.17521 4.059862 7.1463194 -2.1280457 7.1613122 -395.17521 0 1422700 -395.17523 -395.17523 0.84696656 -2.1489321 1.3178866 3.3719452 -395.17523 0 1422800 -395.17523 -395.17523 0.66617477 0.13763389 1.3567479 0.50414254 -395.17523 0 1422900 -395.17523 -395.17523 0.35386933 0.68382798 -0.10573246 0.48351246 -395.17523 0 1423000 -395.17523 -395.17523 0.00077926261 -0.13526463 -0.15182946 0.28943188 -395.17523 0 1423100 -395.17523 -395.17523 -0.057945452 -0.11804606 -0.031142166 -0.024648131 -395.17523 0 1423134 -395.17523 -395.17523 0.0022797921 -0.0065882256 0.0043842478 0.009043354 -395.17523 0 Loop time of 0.577787 on 1 procs for 593 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.174572636 -395.175230539 -395.175230539 Force two-norm initial, final = 0.459457 1.47713e-05 Force max component initial, final = 0.399245 1.08533e-05 Final line search alpha, max atom move = 1 1.08533e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49267 | 0.49267 | 0.49267 | 0.0 | 85.27 Neigh | 0.019743 | 0.019743 | 0.019743 | 0.0 | 3.42 Comm | 0.016283 | 0.016283 | 0.016283 | 0.0 | 2.82 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.02 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.10 Other | | 0.04839 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1423134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423134 -395.14197 -395.14197 210.51998 348.38986 -28.866496 312.03657 -395.14197 0 1423200 -395.14381 -395.14381 0.81376744 0.9102294 -3.8657341 5.3968071 -395.14381 0 1423300 -395.14387 -395.14387 -0.048884482 -0.065295073 -0.076323832 -0.005034542 -395.14387 0 1423400 -395.14388 -395.14388 0.11718339 0.1663521 0.072247058 0.11295101 -395.14388 0 1423500 -395.14388 -395.14388 0.01677961 0.051864651 -0.075630289 0.074104468 -395.14388 0 1423600 -395.14388 -395.14388 0.022049021 0.015084615 0.020276055 0.030786392 -395.14388 0 1423700 -395.14388 -395.14388 0.0078791887 0.0085553285 0.0063400858 0.0087421518 -395.14388 0 1423800 -395.14388 -395.14388 0.00014187947 0.002039481 -0.0017477938 0.00013395124 -395.14388 0 1423900 -395.14388 -395.14388 0.00029668755 0.0017315766 0.0011578013 -0.0019993153 -395.14388 0 1424000 -395.14388 -395.14388 1.1614481e-05 1.2833423e-05 2.7526571e-05 -5.5165499e-06 -395.14388 0 1424100 -395.14388 -395.14388 4.4212982e-07 6.0263043e-08 6.2235189e-07 6.4377452e-07 -395.14388 0 1424200 -395.14388 -395.14388 5.0546108e-08 2.2669991e-07 8.5665544e-08 -1.6072713e-07 -395.14388 0 1424284 -395.14388 -395.14388 7.6682181e-09 7.0099303e-09 8.5690704e-09 7.4256537e-09 -395.14388 0 Loop time of 1.09647 on 1 procs for 1150 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 = -395.141968489 -395.143875248 -395.143875248 Force two-norm initial, final = 0.574373 1.6664e-11 Force max component initial, final = 0.418167 1.02914e-11 Final line search alpha, max atom move = 1 1.02914e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94522 | 0.94522 | 0.94522 | 0.0 | 86.21 Neigh | 0.027518 | 0.027518 | 0.027518 | 0.0 | 2.51 Comm | 0.030494 | 0.030494 | 0.030494 | 0.0 | 2.78 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.02 Modify | 0.0010595 | 0.0010595 | 0.0010595 | 0.0 | 0.10 Other | | 0.09194 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15629 ave 15629 max 15629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15629 Ave neighs/atom = 134.733 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 : 1424284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424284 -395.1029 -395.1029 210.6596 294.45531 -7.5695997 345.09308 -395.1029 0 1424300 -395.10475 -395.10475 22.696073 -13.231974 63.369041 17.951153 -395.10475 0 1424400 -395.10516 -395.10516 1.2803524 5.3982661 -0.10720826 -1.4500008 -395.10516 0 1424500 -395.10517 -395.10517 0.3512879 0.90743864 0.61595312 -0.46952807 -395.10517 0 1424600 -395.10517 -395.10517 0.47552236 1.4246705 1.0162701 -1.0143736 -395.10517 0 1424700 -395.10517 -395.10517 -0.03063898 -0.07258687 0.0089153544 -0.028245426 -395.10517 0 1424800 -395.10517 -395.10517 0.024346878 0.020597854 0.020388159 0.032054622 -395.10517 0 1424900 -395.10517 -395.10517 3.3479274e-05 -0.00017256213 -0.00021411424 0.00048711419 -395.10517 0 1425000 -395.10517 -395.10517 0.00033273624 0.00045718606 0.00018014816 0.0003608745 -395.10517 0 1425100 -395.10517 -395.10517 5.2868931e-09 1.362869e-08 1.3945322e-09 8.3745691e-10 -395.10517 0 1425200 -395.10517 -395.10517 1.5357885e-09 -1.1038605e-09 3.3347195e-09 2.3765067e-09 -395.10517 0 1425213 -395.10517 -395.10517 -3.1714536e-09 -2.2477753e-09 -3.2120641e-09 -4.0545216e-09 -395.10517 0 Loop time of 0.88933 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 = -395.102899624 -395.10517198 -395.10517198 Force two-norm initial, final = 0.560857 7.86272e-12 Force max component initial, final = 0.414364 4.86862e-12 Final line search alpha, max atom move = 1 4.86862e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75478 | 0.75478 | 0.75478 | 0.0 | 84.87 Neigh | 0.034656 | 0.034656 | 0.034656 | 0.0 | 3.90 Comm | 0.02546 | 0.02546 | 0.02546 | 0.0 | 2.86 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.10 Other | | 0.07334 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 1425213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425213 -395.05716 -395.05716 148.73901 132.25097 7.028599 306.93747 -395.05716 0 1425300 -395.05906 -395.05906 -1.1411992 3.085717 6.4198374 -12.929152 -395.05906 0 1425400 -395.05908 -395.05908 0.58195931 -0.9162126 -0.52005958 3.1821501 -395.05908 0 1425500 -395.05908 -395.05908 2.0495988 1.4987821 1.6010582 3.048956 -395.05908 0 1425600 -395.05909 -395.05909 -0.21835756 -0.23614942 -0.23013245 -0.18879081 -395.05909 0 1425700 -395.05909 -395.05909 -0.16159807 -0.11140625 -0.11895188 -0.25443608 -395.05909 0 1425782 -395.05909 -395.05909 -0.036127491 -0.033879523 -0.033771378 -0.040731573 -395.05909 0 Loop time of 0.568232 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 = -395.05715888 -395.059085796 -395.059085796 Force two-norm initial, final = 0.421376 7.55916e-05 Force max component initial, final = 0.368681 4.89236e-05 Final line search alpha, max atom move = 1 4.89236e-05 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46821 | 0.46821 | 0.46821 | 0.0 | 82.40 Neigh | 0.037476 | 0.037476 | 0.037476 | 0.0 | 6.60 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 2.94 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.02 Modify | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.09 Other | | 0.04522 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425782 -395.00395 -395.00395 63.925024 -95.432892 20.906354 266.30161 -395.00395 0 1425800 -395.00548 -395.00548 19.201479 -54.169851 49.879403 61.894886 -395.00548 0 1425900 -395.00571 -395.00571 -6.214949 -10.505997 0.43789221 -8.5767422 -395.00571 0 1426000 -395.00572 -395.00572 -0.411124 -0.54603513 -1.0482204 0.36088353 -395.00572 0 1426100 -395.00572 -395.00572 0.28371111 -0.13032797 0.67998606 0.30147524 -395.00572 0 1426200 -395.00572 -395.00572 -0.018994002 -0.038156095 0.033171046 -0.051996958 -395.00572 0 1426300 -395.00572 -395.00572 -0.026665084 -0.03073146 -0.013327418 -0.035936372 -395.00572 0 1426400 -395.00572 -395.00572 0.00094274274 -0.00049883725 0.0026158143 0.00071125116 -395.00572 0 1426500 -395.00572 -395.00572 -0.00017303508 -0.00015653593 -0.00019150431 -0.00017106499 -395.00572 0 1426523 -395.00572 -395.00572 0.00063517837 0.00080296197 0.00056470148 0.00053787167 -395.00572 0 Loop time of 0.703906 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.003947711 -395.005716848 -395.005716848 Force two-norm initial, final = 0.362234 1.61682e-06 Force max component initial, final = 0.319958 9.65152e-07 Final line search alpha, max atom move = 1 9.65152e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60786 | 0.60786 | 0.60786 | 0.0 | 86.36 Neigh | 0.017346 | 0.017346 | 0.017346 | 0.0 | 2.46 Comm | 0.019412 | 0.019412 | 0.019412 | 0.0 | 2.76 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.03 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.10 Other | | 0.0584 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1426523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426523 -394.94558 -394.94558 35.575731 -231.62408 42.058518 296.29276 -394.94558 0 1426600 -394.94808 -394.94808 -12.414305 -6.1889805 -24.891261 -6.1626727 -394.94808 0 1426700 -394.94813 -394.94813 0.22109504 0.089384149 0.22313051 0.35077046 -394.94813 0 1426800 -394.94813 -394.94813 -0.26031746 -0.39488175 -0.19227771 -0.19379292 -394.94813 0 1426900 -394.94813 -394.94813 0.0016489583 -0.012859436 0.0048846422 0.012921668 -394.94813 0 1427000 -394.94813 -394.94813 0.00014653717 0.00030792012 -0.00099774946 0.0011294408 -394.94813 0 1427100 -394.94813 -394.94813 -3.4384931e-07 -1.7000602e-07 -4.3831614e-07 -4.2322578e-07 -394.94813 0 1427200 -394.94813 -394.94813 3.2293038e-10 1.9063896e-09 1.181895e-09 -2.1194935e-09 -394.94813 0 1427224 -394.94813 -394.94813 1.2688362e-09 2.8161803e-09 -1.3887218e-10 1.1292006e-09 -394.94813 0 Loop time of 0.660778 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 = -394.945578534 -394.948127981 -394.948127981 Force two-norm initial, final = 0.47589 4.98177e-12 Force max component initial, final = 0.356052 3.3863e-12 Final line search alpha, max atom move = 1 3.3863e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56534 | 0.56534 | 0.56534 | 0.0 | 85.56 Neigh | 0.022892 | 0.022892 | 0.022892 | 0.0 | 3.46 Comm | 0.018682 | 0.018682 | 0.018682 | 0.0 | 2.83 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.10 Other | | 0.05308 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1427224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427224 -394.88938 -394.88938 75.951021 -166.92288 52.530824 342.24512 -394.88938 0 1427300 -394.89252 -394.89252 -24.337429 -37.975594 -10.713378 -24.323317 -394.89252 0 1427400 -394.89256 -394.89256 0.44787941 -1.7781178 -0.51261167 3.6343677 -394.89256 0 1427500 -394.89256 -394.89256 -0.41613384 -0.9924161 -0.36998809 0.11400267 -394.89256 0 1427600 -394.89256 -394.89256 -1.1820191 -0.55282214 -1.2126322 -1.7806029 -394.89256 0 1427700 -394.89256 -394.89256 0.023090514 0.03017485 0.022591141 0.016505551 -394.89256 0 1427800 -394.89256 -394.89256 0.031926811 0.079570166 0.010674347 0.0055359197 -394.89256 0 1427900 -394.89256 -394.89256 0.0027765258 -0.00071034932 0.005627776 0.0034121508 -394.89256 0 1428000 -394.89256 -394.89256 9.1514002e-06 8.1489398e-06 1.0072027e-05 9.2332338e-06 -394.89256 0 1428100 -394.89256 -394.89256 2.1464086e-08 1.8618777e-09 4.3569043e-08 1.8961339e-08 -394.89256 0 1428128 -394.89256 -394.89256 -1.3913712e-09 -1.8833922e-09 -1.2299175e-09 -1.0608039e-09 -394.89256 0 Loop time of 0.849176 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 = -394.889376827 -394.892562457 -394.892562457 Force two-norm initial, final = 0.488611 3.62346e-12 Force max component initial, final = 0.411345 2.26498e-12 Final line search alpha, max atom move = 1 2.26498e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72911 | 0.72911 | 0.72911 | 0.0 | 85.86 Neigh | 0.027521 | 0.027521 | 0.027521 | 0.0 | 3.24 Comm | 0.023607 | 0.023607 | 0.023607 | 0.0 | 2.78 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.10 Other | | 0.06796 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1428128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428128 -394.90992 -394.90992 -69.422266 -43.516767 20.984139 -185.73417 -394.90992 0 1428200 -394.91035 -394.91035 -9.9065333 -1.2714826 -26.20508 -2.2430374 -394.91035 0 1428300 -394.91036 -394.91036 0.20687891 -0.82742646 1.3818332 0.066229994 -394.91036 0 1428400 -394.91036 -394.91036 0.21687522 -0.011128319 0.40620234 0.25555164 -394.91036 0 1428500 -394.91036 -394.91036 0.00025758633 -0.049104474 0.088178208 -0.038300975 -394.91036 0 1428600 -394.91036 -394.91036 -0.0017383766 -0.0044169194 0.0014934657 -0.002291676 -394.91036 0 1428700 -394.91036 -394.91036 -0.00032495717 -0.0010794048 0.0006574197 -0.00055288637 -394.91036 0 1428800 -394.91036 -394.91036 -2.073803e-05 -6.9136179e-05 6.4040817e-05 -5.7118728e-05 -394.91036 0 1428888 -394.91036 -394.91036 -1.5926867e-05 -1.6347912e-05 -1.5542767e-05 -1.5889923e-05 -394.91036 0 Loop time of 0.726924 on 1 procs for 760 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 = -394.909919412 -394.910358676 -394.910358676 Force two-norm initial, final = 0.235445 3.33519e-08 Force max component initial, final = 0.223289 1.96504e-08 Final line search alpha, max atom move = 1 1.96504e-08 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62163 | 0.62163 | 0.62163 | 0.0 | 85.52 Neigh | 0.025275 | 0.025275 | 0.025275 | 0.0 | 3.48 Comm | 0.02063 | 0.02063 | 0.02063 | 0.0 | 2.84 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.09 Other | | 0.05855 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 1428888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428888 -394.85869 -394.85869 97.748976 -66.527468 28.253691 331.52071 -394.85869 0 1428900 -394.86097 -394.86097 -231.66778 -228.77634 -353.71824 -112.50876 -394.86097 0 1429000 -394.86146 -394.86146 -0.58740645 -0.83310933 -0.69531501 -0.23379501 -394.86146 0 1429100 -394.86146 -394.86146 -0.11746943 -0.17280436 0.69031809 -0.86992203 -394.86146 0 1429200 -394.86146 -394.86146 -0.048062043 -0.13252551 -0.11894356 0.10728294 -394.86146 0 1429300 -394.86146 -394.86146 0.0095716345 -0.04363686 0.1569198 -0.084568032 -394.86146 0 1429400 -394.86146 -394.86146 0.0059369297 0.0099262257 -0.0067671535 0.014651717 -394.86146 0 1429500 -394.86146 -394.86146 0.003003834 0.0031377894 0.002257834 0.0036158785 -394.86146 0 1429526 -394.86146 -394.86146 7.1252827e-05 -8.392478e-05 -5.945456e-06 0.00030362872 -394.86146 0 Loop time of 0.595665 on 1 procs for 638 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 = -394.858693675 -394.86146397 -394.86146397 Force two-norm initial, final = 0.435039 7.83658e-07 Force max component initial, final = 0.398495 3.64934e-07 Final line search alpha, max atom move = 1 3.64934e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50716 | 0.50716 | 0.50716 | 0.0 | 85.14 Neigh | 0.024704 | 0.024704 | 0.024704 | 0.0 | 4.15 Comm | 0.016644 | 0.016644 | 0.016644 | 0.0 | 2.79 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.10 Other | | 0.04646 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1429526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429526 -394.81548 -394.81548 105.88076 -20.99107 19.025185 319.60818 -394.81548 0 1429600 -394.81782 -394.81782 -2.474887 1.0702423 -5.7612427 -2.7336605 -394.81782 0 1429700 -394.81785 -394.81785 -0.21596132 -0.025013321 -0.15787283 -0.46499781 -394.81785 0 1429800 -394.81785 -394.81785 0.39199151 0.98273574 0.23948724 -0.046248457 -394.81785 0 1429900 -394.81785 -394.81785 0.033530052 0.014187029 0.055243263 0.031159864 -394.81785 0 1430000 -394.81785 -394.81785 0.0016704785 0.0034684068 0.0031056562 -0.0015626275 -394.81785 0 1430092 -394.81785 -394.81785 0.0015160832 0.0014184103 0.0015602469 0.0015695923 -394.81785 0 Loop time of 0.576928 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 = -394.815483901 -394.817853446 -394.817853446 Force two-norm initial, final = 0.410383 4.09204e-06 Force max component initial, final = 0.384274 1.88704e-06 Final line search alpha, max atom move = 1 1.88704e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48781 | 0.48781 | 0.48781 | 0.0 | 84.55 Neigh | 0.025141 | 0.025141 | 0.025141 | 0.0 | 4.36 Comm | 0.016182 | 0.016182 | 0.016182 | 0.0 | 2.80 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.04715 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1430092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430092 -394.77791 -394.77791 117.25658 9.9184731 10.127051 331.72421 -394.77791 0 1430100 -394.77952 -394.77952 26.283522 38.840955 48.529304 -8.5196929 -394.77952 0 1430200 -394.78009 -394.78009 23.385415 23.204116 32.654649 14.29748 -394.78009 0 1430300 -394.78011 -394.78011 0.085767574 -0.09694095 0.058582954 0.29566072 -394.78011 0 1430400 -394.78011 -394.78011 0.0049465749 -0.044269381 0.01692479 0.042184315 -394.78011 0 1430500 -394.78011 -394.78011 0.02852352 0.010409751 0.043843758 0.031317052 -394.78011 0 1430547 -394.78011 -394.78011 -0.027579105 -0.020551321 -0.024633463 -0.037552532 -394.78011 0 Loop time of 0.451924 on 1 procs for 455 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.777913859 -394.78010608 -394.78010608 Force two-norm initial, final = 0.420357 6.23855e-05 Force max component initial, final = 0.39894 4.51589e-05 Final line search alpha, max atom move = 1 4.51589e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36688 | 0.36688 | 0.36688 | 0.0 | 81.18 Neigh | 0.036559 | 0.036559 | 0.036559 | 0.0 | 8.09 Comm | 0.013644 | 0.013644 | 0.013644 | 0.0 | 3.02 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.03 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.09 Other | | 0.03434 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1430547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430547 -394.74724 -394.74724 124.27949 33.256524 -0.07178223 339.65373 -394.74724 0 1430600 -394.74911 -394.74911 -5.6551246 -1.3966263 -6.413406 -9.1553417 -394.74911 0 1430700 -394.74918 -394.74918 -0.13722042 -0.15406494 -0.3629085 0.10531217 -394.74918 0 1430800 -394.74918 -394.74918 -0.47308077 0.04020474 -0.40445521 -1.0549918 -394.74918 0 1430900 -394.74918 -394.74918 -0.15114678 -0.48338314 -0.062404743 0.092347552 -394.74918 0 1431000 -394.74918 -394.74918 -0.020948813 0.0051581407 -0.063977213 -0.0040273672 -394.74918 0 1431100 -394.74918 -394.74918 -0.0060247803 0.0030275205 -0.020617681 -0.00048418024 -394.74918 0 1431200 -394.74918 -394.74918 -0.0016756499 0.0019116327 -0.0039174475 -0.0030211348 -394.74918 0 1431258 -394.74918 -394.74918 0.0021169188 0.001826038 0.0025597252 0.0019649933 -394.74918 0 Loop time of 0.719234 on 1 procs for 711 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 = -394.747236277 -394.749179492 -394.749179492 Force two-norm initial, final = 0.427448 4.47454e-06 Force max component initial, final = 0.408581 3.08008e-06 Final line search alpha, max atom move = 1 3.08008e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60612 | 0.60612 | 0.60612 | 0.0 | 84.27 Neigh | 0.033309 | 0.033309 | 0.033309 | 0.0 | 4.63 Comm | 0.020412 | 0.020412 | 0.020412 | 0.0 | 2.84 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.00071216 | 0.00071216 | 0.00071216 | 0.0 | 0.10 Other | | 0.05855 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431258 -394.72416 -394.72416 123.59052 57.318536 -8.828016 322.28105 -394.72416 0 1431300 -394.72558 -394.72558 -9.4647175 -0.1130554 11.435606 -39.716703 -394.72558 0 1431400 -394.72567 -394.72567 -2.9444667 0.51947229 -3.174518 -6.1783544 -394.72567 0 1431500 -394.72567 -394.72567 0.3060502 0.28926478 0.40937285 0.21951296 -394.72567 0 1431600 -394.72567 -394.72567 -0.010516962 0.12885233 0.044011328 -0.20441455 -394.72567 0 1431700 -394.72567 -394.72567 0.015097256 0.017505856 -0.0032896482 0.031075559 -394.72567 0 1431800 -394.72567 -394.72567 0.012401883 0.0091368347 0.0040219624 0.024046852 -394.72567 0 1431839 -394.72567 -394.72567 -0.0035714849 -0.0065691241 -0.0017109174 -0.0024344133 -394.72567 0 Loop time of 0.599839 on 1 procs for 581 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 = -394.724156147 -394.725671588 -394.725671588 Force two-norm initial, final = 0.406711 9.81132e-06 Force max component initial, final = 0.387785 7.90617e-06 Final line search alpha, max atom move = 1 7.90617e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48093 | 0.48093 | 0.48093 | 0.0 | 80.18 Neigh | 0.053535 | 0.053535 | 0.053535 | 0.0 | 8.92 Comm | 0.017979 | 0.017979 | 0.017979 | 0.0 | 3.00 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.09 Other | | 0.04677 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 130 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 : 1431839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431839 -394.70839 -394.70839 113.1123 78.149109 -13.660118 274.84792 -394.70839 0 1431900 -394.70932 -394.70932 18.098664 16.42579 -17.845718 55.715921 -394.70932 0 1432000 -394.70936 -394.70936 0.26390212 0.84229107 -0.088247991 0.03766329 -394.70936 0 1432100 -394.70936 -394.70936 0.32099066 1.1600316 -0.4780992 0.28103957 -394.70936 0 1432200 -394.70936 -394.70936 -0.049176385 -0.050890331 -0.046073937 -0.050564887 -394.70936 0 1432300 -394.70936 -394.70936 -0.0019116757 -0.0031082874 -4.4662407e-05 -0.0025820772 -394.70936 0 1432400 -394.70936 -394.70936 0.00012128638 -0.0022319371 0.00068832405 0.0019074722 -394.70936 0 1432500 -394.70936 -394.70936 -0.00015837281 -0.00011937418 -0.0009138356 0.00055809134 -394.70936 0 1432600 -394.70936 -394.70936 -0.0010888444 -0.0013413272 -0.0013782014 -0.0005470045 -394.70936 0 1432700 -394.70936 -394.70936 9.2793133e-08 2.3839313e-07 3.0088803e-07 -2.6090176e-07 -394.70936 0 1432800 -394.70936 -394.70936 4.5828002e-08 -1.5916093e-10 1.0995854e-07 2.7684632e-08 -394.70936 0 1432893 -394.70936 -394.70936 1.4435659e-10 9.7768974e-10 1.1773147e-09 -1.7219347e-09 -394.70936 0 Loop time of 0.985793 on 1 procs for 1054 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708386019 -394.709364084 -394.709364084 Force two-norm initial, final = 0.352891 6.61305e-12 Force max component initial, final = 0.330793 2.07234e-12 Final line search alpha, max atom move = 1 2.07234e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85309 | 0.85309 | 0.85309 | 0.0 | 86.54 Neigh | 0.025537 | 0.025537 | 0.025537 | 0.0 | 2.59 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 2.72 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.0010135 | 0.0010135 | 0.0010135 | 0.0 | 0.10 Other | | 0.07913 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1432893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432893 -394.69912 -394.69912 86.448616 79.405563 -15.430689 195.37097 -394.69912 0 1432900 -394.6994 -394.6994 -78.471564 -66.975369 -67.355436 -101.08389 -394.6994 0 1433000 -394.69956 -394.69956 0.42167098 -1.3391298 -1.4850434 4.0891861 -394.69956 0 1433100 -394.69957 -394.69957 0.2166816 0.40271821 0.074898242 0.17242835 -394.69957 0 1433200 -394.69957 -394.69957 -0.058466685 -0.10986895 -0.010196684 -0.055334423 -394.69957 0 1433300 -394.69957 -394.69957 0.08675153 0.06359284 0.10739508 0.089266673 -394.69957 0 1433400 -394.69957 -394.69957 0.0050844834 0.0056692131 -0.0051470818 0.014731319 -394.69957 0 1433500 -394.69957 -394.69957 -0.00051720521 0.0071518495 -0.0049243437 -0.0037791214 -394.69957 0 1433536 -394.69957 -394.69957 0.0031899211 -0.0063642448 0.024050265 -0.0081162565 -394.69957 0 Loop time of 0.615383 on 1 procs for 643 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 = -394.699118792 -394.699567658 -394.699567658 Force two-norm initial, final = 0.259352 3.32318e-05 Force max component initial, final = 0.23519 2.89591e-05 Final line search alpha, max atom move = 1 2.89591e-05 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52707 | 0.52707 | 0.52707 | 0.0 | 85.65 Neigh | 0.021292 | 0.021292 | 0.021292 | 0.0 | 3.46 Comm | 0.016922 | 0.016922 | 0.016922 | 0.0 | 2.75 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.10 Other | | 0.04932 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 51 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 : 1433536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433536 -394.69552 -394.69552 40.279477 51.045557 -18.552687 88.345561 -394.69552 0 1433600 -394.6956 -394.6956 -0.46814917 1.3913397 -0.58091599 -2.2148712 -394.6956 0 1433700 -394.6956 -394.6956 -2.7814806 -4.1002534 -1.6690445 -2.575144 -394.6956 0 1433800 -394.6956 -394.6956 -0.13293151 -0.21303623 -0.29629355 0.11053525 -394.6956 0 1433900 -394.6956 -394.6956 -0.15050743 -0.073640896 -0.25519372 -0.12268769 -394.6956 0 1434000 -394.6956 -394.6956 -0.019886257 -0.045545649 -0.019447444 0.0053343211 -394.6956 0 1434100 -394.6956 -394.6956 -0.0026134474 -0.0042128286 -0.0058506694 0.002223156 -394.6956 0 1434131 -394.6956 -394.6956 0.0028548348 0.0068328771 -0.0032876411 0.0050192683 -394.6956 0 Loop time of 0.566681 on 1 procs for 595 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695515054 -394.695602775 -394.695602775 Force two-norm initial, final = 0.126433 1.23708e-05 Force max component initial, final = 0.106368 8.22697e-06 Final line search alpha, max atom move = 1 8.22697e-06 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49208 | 0.49208 | 0.49208 | 0.0 | 86.84 Neigh | 0.012513 | 0.012513 | 0.012513 | 0.0 | 2.21 Comm | 0.015411 | 0.015411 | 0.015411 | 0.0 | 2.72 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.10 Other | | 0.04601 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 28 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 : 1434131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434131 -394.69721 -394.69721 -13.805543 6.7366689 -23.050627 -25.102671 -394.69721 0 1434200 -394.69725 -394.69725 -0.57190834 -2.0196339 0.55436319 -0.2504543 -394.69725 0 1434300 -394.69725 -394.69725 0.34852279 0.64537526 -0.5282143 0.92840742 -394.69725 0 1434400 -394.69725 -394.69725 -0.13894727 0.36499976 -0.63076791 -0.15107366 -394.69725 0 1434500 -394.69725 -394.69725 -1.1836282 -0.81322583 -1.6581451 -1.0795135 -394.69725 0 1434600 -394.69725 -394.69725 -0.14242961 0.019717227 -0.30437623 -0.14262982 -394.69725 0 1434700 -394.69725 -394.69725 -0.056295416 -0.13485918 0.010834773 -0.044861844 -394.69725 0 1434800 -394.69725 -394.69725 -0.040052688 -0.044217269 -0.032085562 -0.043855233 -394.69725 0 1434900 -394.69725 -394.69725 0.045947138 -0.057540945 0.063774479 0.13160788 -394.69725 0 1435000 -394.69725 -394.69725 0.0054084101 0.0049627329 0.0036246145 0.0076378829 -394.69725 0 1435100 -394.69725 -394.69725 0.0007316224 0.0008906739 -0.0019494709 0.0032536642 -394.69725 0 1435200 -394.69725 -394.69725 0.0073191488 0.0077278247 0.0085594704 0.0056701512 -394.69725 0 1435300 -394.69725 -394.69725 9.0231396e-06 9.8354821e-06 1.1129064e-05 6.1048731e-06 -394.69725 0 1435400 -394.69725 -394.69725 2.691543e-08 2.6378292e-08 3.6423826e-07 -3.0987026e-07 -394.69725 0 1435500 -394.69725 -394.69725 -1.3136842e-09 -3.5900916e-09 -8.6696885e-10 5.1600786e-10 -394.69725 0 1435550 -394.69725 -394.69725 3.6294193e-09 -2.8590234e-09 5.1241929e-09 8.6230886e-09 -394.69725 0 Loop time of 1.33246 on 1 procs for 1419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.697212587 -394.697254912 -394.697254912 Force two-norm initial, final = 0.0453879 1.27003e-11 Force max component initial, final = 0.0302259 1.03829e-11 Final line search alpha, max atom move = 1 1.03829e-11 Iterations, force evaluations = 1419 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1823 | 1.1823 | 1.1823 | 0.0 | 88.73 Neigh | 0.0037367 | 0.0037367 | 0.0037367 | 0.0 | 0.28 Comm | 0.034674 | 0.034674 | 0.034674 | 0.0 | 2.60 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.02 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.11 Other | | 0.11 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1435550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435550 -394.70468 -394.70468 -54.521881 -18.981002 -19.697997 -124.88664 -394.70468 0 1435600 -394.70497 -394.70497 1.4970689 -1.6999239 2.1763797 4.0147508 -394.70497 0 1435700 -394.70499 -394.70499 1.3540678 4.0283343 0.032797548 0.0010716306 -394.70499 0 1435800 -394.70499 -394.70499 0.067521741 0.22785535 -0.0046356399 -0.020654487 -394.70499 0 1435900 -394.70499 -394.70499 0.11860514 0.16783186 0.10524161 0.082741968 -394.70499 0 1436000 -394.70499 -394.70499 -0.019106064 -0.061622722 0.0071673038 -0.002862774 -394.70499 0 1436100 -394.70499 -394.70499 -0.0070540059 -0.0038477961 -0.0049962546 -0.012317967 -394.70499 0 1436200 -394.70499 -394.70499 -0.00021804697 -0.00041739778 -0.00052507696 0.00028833383 -394.70499 0 1436300 -394.70499 -394.70499 -3.541245e-07 1.4508777e-05 -1.379492e-05 -1.7762306e-06 -394.70499 0 1436400 -394.70499 -394.70499 -1.6902556e-09 -3.6197484e-09 -5.022916e-09 3.5718976e-09 -394.70499 0 1436457 -394.70499 -394.70499 1.5568855e-09 1.0498053e-09 4.0742201e-09 -4.5336884e-10 -394.70499 0 Loop time of 0.855303 on 1 procs for 907 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 = -394.704679174 -394.704986839 -394.704986839 Force two-norm initial, final = 0.160248 6.09104e-12 Force max component initial, final = 0.15037 4.90497e-12 Final line search alpha, max atom move = 1 4.90497e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74811 | 0.74811 | 0.74811 | 0.0 | 87.47 Neigh | 0.013829 | 0.013829 | 0.013829 | 0.0 | 1.62 Comm | 0.022629 | 0.022629 | 0.022629 | 0.0 | 2.65 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.02 Modify | 0.00085711 | 0.00085711 | 0.00085711 | 0.0 | 0.10 Other | | 0.06968 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436457 -394.71908 -394.71908 -82.241133 -24.884644 -12.628062 -209.21069 -394.71908 0 1436500 -394.71982 -394.71982 -10.557465 -24.999279 -0.2957139 -6.3774014 -394.71982 0 1436600 -394.71987 -394.71987 0.35056745 0.057797619 1.1474294 -0.15352472 -394.71987 0 1436700 -394.71987 -394.71987 0.47609748 0.1031926 0.46659306 0.85850678 -394.71987 0 1436800 -394.71987 -394.71987 1.1523764 1.7411808 -0.014501053 1.7304493 -394.71987 0 1436900 -394.71987 -394.71987 -0.01661561 0.28735022 -0.10322433 -0.23397271 -394.71987 0 1437000 -394.71987 -394.71987 -0.0032219453 -0.0085765091 -0.0043618527 0.003272526 -394.71987 0 1437100 -394.71987 -394.71987 -0.0041857476 -0.012327963 -0.0026346695 0.0024053897 -394.71987 0 1437200 -394.71987 -394.71987 -8.9216215e-05 -8.717162e-05 -6.5875227e-05 -0.0001146018 -394.71987 0 1437300 -394.71987 -394.71987 -2.9072521e-08 1.05134e-07 -2.8066686e-07 8.8315296e-08 -394.71987 0 1437400 -394.71987 -394.71987 1.8318717e-09 -1.1182731e-09 4.7311991e-09 1.882689e-09 -394.71987 0 1437440 -394.71987 -394.71987 1.7581256e-08 2.5225083e-08 5.2476752e-09 2.227101e-08 -394.71987 0 Loop time of 0.948551 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.719076532 -394.71986892 -394.71986892 Force two-norm initial, final = 0.263475 4.12645e-11 Force max component initial, final = 0.25187 3.0363e-11 Final line search alpha, max atom move = 1 3.0363e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82372 | 0.82372 | 0.82372 | 0.0 | 86.84 Neigh | 0.020567 | 0.020567 | 0.020567 | 0.0 | 2.17 Comm | 0.025454 | 0.025454 | 0.025454 | 0.0 | 2.68 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.10 Other | | 0.07765 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1437440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437440 -394.74196 -394.74196 -105.59778 -23.56028 -9.9363767 -283.29667 -394.74196 0 1437500 -394.74333 -394.74333 2.5159234 -13.368654 -2.4138826 23.330307 -394.74333 0 1437600 -394.74338 -394.74338 7.9199773 5.3119902 4.2389208 14.209021 -394.74338 0 1437700 -394.74338 -394.74338 0.18736947 0.55463318 -0.1979546 0.20542983 -394.74338 0 1437800 -394.74338 -394.74338 -0.0067183501 0.0045490475 -0.024641314 -6.2783966e-05 -394.74338 0 1437900 -394.74338 -394.74338 -0.06534719 -0.048336724 -0.024272072 -0.12343277 -394.74338 0 1438000 -394.74338 -394.74338 0.0019254836 0.0030477212 0.0025409875 0.00018774212 -394.74338 0 1438100 -394.74338 -394.74338 0.00067653011 0.00085232253 0.0012409092 -6.3641383e-05 -394.74338 0 1438200 -394.74338 -394.74338 -1.6265563e-05 -1.6332153e-05 -1.3633635e-05 -1.88309e-05 -394.74338 0 1438300 -394.74338 -394.74338 -5.7194875e-08 2.9969264e-08 -1.2376183e-07 -7.7792064e-08 -394.74338 0 1438398 -394.74338 -394.74338 -1.9242138e-09 -2.6618479e-09 -8.2071523e-10 -2.2900782e-09 -394.74338 0 Loop time of 0.918232 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 = -394.74195741 -394.743381821 -394.743381821 Force two-norm initial, final = 0.354631 5.62337e-12 Force max component initial, final = 0.341 3.2032e-12 Final line search alpha, max atom move = 1 3.2032e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78815 | 0.78815 | 0.78815 | 0.0 | 85.83 Neigh | 0.030812 | 0.030812 | 0.030812 | 0.0 | 3.36 Comm | 0.024771 | 0.024771 | 0.024771 | 0.0 | 2.70 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00087833 | 0.00087833 | 0.00087833 | 0.0 | 0.10 Other | | 0.07346 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1438398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438398 -394.77482 -394.77482 -131.09356 -27.369187 -16.320619 -349.59088 -394.77482 0 1438400 -394.77492 -394.77492 -41.327096 -58.352441 -60.450376 -5.1784705 -394.77492 0 1438500 -394.77693 -394.77693 3.7471212 -6.0308087 10.541941 6.7302313 -394.77693 0 1438600 -394.77695 -394.77695 0.082738403 -0.060630229 0.18277772 0.12606772 -394.77695 0 1438700 -394.77695 -394.77695 0.17534649 0.46415545 0.0021543387 0.059729688 -394.77695 0 1438800 -394.77695 -394.77695 0.00089532827 0.0039373059 0.0055629731 -0.0068142942 -394.77695 0 1438900 -394.77695 -394.77695 0.00070332316 -0.00040589527 0.00097722593 0.0015386388 -394.77695 0 1439000 -394.77695 -394.77695 0.00081608213 0.0006681406 0.00097077916 0.00080932663 -394.77695 0 1439100 -394.77695 -394.77695 0.00036721119 0.00036190815 0.00036869361 0.00037103183 -394.77695 0 1439200 -394.77695 -394.77695 6.7841785e-06 6.7337423e-06 6.5404488e-06 7.0783445e-06 -394.77695 0 1439218 -394.77695 -394.77695 8.8204831e-08 1.4240281e-07 2.06273e-07 -8.4061319e-08 -394.77695 0 Loop time of 0.813643 on 1 procs for 820 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 = -394.774821486 -394.776948273 -394.776948273 Force two-norm initial, final = 0.437221 8.33356e-10 Force max component initial, final = 0.420695 2.48141e-10 Final line search alpha, max atom move = 1 2.48141e-10 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69583 | 0.69583 | 0.69583 | 0.0 | 85.52 Neigh | 0.029379 | 0.029379 | 0.029379 | 0.0 | 3.61 Comm | 0.022217 | 0.022217 | 0.022217 | 0.0 | 2.73 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.10 Other | | 0.06521 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 70 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 : 1439218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439218 -394.81869 -394.81869 -153.61925 -26.711702 -28.98776 -405.15828 -394.81869 0 1439300 -394.82142 -394.82142 7.1813211 12.631662 8.5426538 0.36964776 -394.82142 0 1439400 -394.82147 -394.82147 -0.16974968 -1.0985402 -0.08254101 0.67183212 -394.82147 0 1439500 -394.82147 -394.82147 -0.13481015 -0.18314338 -0.039037267 -0.18224979 -394.82147 0 1439600 -394.82147 -394.82147 0.038475618 0.003667961 0.090067539 0.021691353 -394.82147 0 1439700 -394.82147 -394.82147 -0.00016424597 -0.00073370777 0.0010608036 -0.00081983377 -394.82147 0 1439800 -394.82147 -394.82147 -2.2584631e-07 -3.5090393e-07 -3.8019825e-07 5.3563269e-08 -394.82147 0 1439900 -394.82147 -394.82147 -5.2206968e-09 1.0744444e-08 -3.958246e-09 -2.2448288e-08 -394.82147 0 1439957 -394.82147 -394.82147 -4.9676874e-10 2.7209368e-09 1.5037324e-09 -5.7149754e-09 -394.82147 0 Loop time of 0.721487 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 = -394.818694717 -394.821474231 -394.821474231 Force two-norm initial, final = 0.506548 9.39793e-12 Force max component initial, final = 0.487419 6.8759e-12 Final line search alpha, max atom move = 1 6.8759e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61206 | 0.61206 | 0.61206 | 0.0 | 84.83 Neigh | 0.032523 | 0.032523 | 0.032523 | 0.0 | 4.51 Comm | 0.019943 | 0.019943 | 0.019943 | 0.0 | 2.76 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.02 Modify | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.09 Other | | 0.05613 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1439957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439957 -394.87393 -394.87393 -164.29716 -6.5514719 -41.335664 -445.00435 -394.87393 0 1440000 -394.87708 -394.87708 5.9728017 -0.061183977 7.5067813 10.472808 -394.87708 0 1440100 -394.87722 -394.87722 -1.0568489 -1.1978836 -0.95936693 -1.0132963 -394.87722 0 1440200 -394.87723 -394.87723 0.93513882 1.5197896 0.36621736 0.91940949 -394.87723 0 1440300 -394.87723 -394.87723 -0.0079348414 -0.0058912763 0.0055666982 -0.023479946 -394.87723 0 1440400 -394.87723 -394.87723 -0.087985391 -0.11176601 -0.075603832 -0.076586335 -394.87723 0 1440500 -394.87723 -394.87723 0.014642447 0.017010907 0.013183476 0.013732959 -394.87723 0 1440600 -394.87723 -394.87723 -0.0014046234 -0.0097350012 -0.0029355491 0.00845668 -394.87723 0 1440700 -394.87723 -394.87723 -0.042429939 -0.032598207 -0.048187174 -0.046504435 -394.87723 0 1440800 -394.87723 -394.87723 1.1478342e-06 5.2606758e-05 -0.00012606576 7.6902508e-05 -394.87723 0 1440900 -394.87723 -394.87723 -9.2714271e-09 -1.7467107e-08 -3.0135126e-08 1.9787951e-08 -394.87723 0 1440997 -394.87723 -394.87723 -1.8328865e-09 -8.0953664e-10 -2.0992375e-09 -2.5898853e-09 -394.87723 0 Loop time of 0.986962 on 1 procs for 1040 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.87393134 -394.877230496 -394.877230496 Force two-norm initial, final = 0.556061 5.25268e-12 Force max component initial, final = 0.535173 3.115e-12 Final line search alpha, max atom move = 1 3.115e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8579 | 0.8579 | 0.8579 | 0.0 | 86.92 Neigh | 0.022451 | 0.022451 | 0.022451 | 0.0 | 2.27 Comm | 0.026268 | 0.026268 | 0.026268 | 0.0 | 2.66 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.02 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.10 Other | | 0.07922 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1440997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440997 -394.94005 -394.94005 -161.78303 41.688458 -50.165412 -476.87212 -394.94005 0 1441000 -394.94029 -394.94029 79.497931 -29.473637 17.891835 250.07559 -394.94029 0 1441100 -394.94391 -394.94391 17.149081 15.920247 31.781175 3.7458214 -394.94391 0 1441200 -394.94396 -394.94396 1.7365053 1.4926379 2.698485 1.0183928 -394.94396 0 1441300 -394.94396 -394.94396 0.10529015 0.05913286 0.14783101 0.10890656 -394.94396 0 1441400 -394.94396 -394.94396 0.04529206 0.063417294 -0.016915096 0.089373983 -394.94396 0 1441500 -394.94396 -394.94396 0.049424105 0.099701859 0.059139172 -0.010568717 -394.94396 0 1441600 -394.94396 -394.94396 0.018232185 0.012231855 0.032682896 0.0097818037 -394.94396 0 1441700 -394.94396 -394.94396 0.0018929259 -0.0045992285 -0.0019135108 0.012191517 -394.94396 0 1441800 -394.94396 -394.94396 -0.0074375853 -0.008144895 -0.0073910662 -0.0067767947 -394.94396 0 1441900 -394.94396 -394.94396 0.00086595223 0.0009460021 0.0012435728 0.00040828181 -394.94396 0 1442000 -394.94396 -394.94396 -2.4575458e-05 -1.188012e-05 -6.3554023e-05 1.7077696e-06 -394.94396 0 1442100 -394.94396 -394.94396 3.5134821e-08 -6.2650947e-08 8.1243519e-07 -6.4437978e-07 -394.94396 0 1442200 -394.94396 -394.94396 -2.1943403e-10 2.5540296e-09 -3.2350124e-09 2.2680725e-11 -394.94396 0 1442220 -394.94396 -394.94396 -2.8256379e-09 -3.9857878e-09 -6.3739023e-10 -3.8537355e-09 -394.94396 0 Loop time of 1.17352 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.940052265 -394.943961023 -394.943961023 Force two-norm initial, final = 0.59909 6.98675e-12 Force max component initial, final = 0.573292 4.78915e-12 Final line search alpha, max atom move = 1 4.78915e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0027 | 1.0027 | 1.0027 | 0.0 | 85.44 Neigh | 0.045173 | 0.045173 | 0.045173 | 0.0 | 3.85 Comm | 0.032296 | 0.032296 | 0.032296 | 0.0 | 2.75 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.00108 | 0.00108 | 0.00108 | 0.0 | 0.09 Other | | 0.09207 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1442220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442220 -395.01593 -395.01593 -132.38457 142.72466 -52.63741 -487.24097 -395.01593 0 1442300 -395.01982 -395.01982 8.9849653 7.1834469 8.1177083 11.653741 -395.01982 0 1442400 -395.0199 -395.0199 -1.0216848 -6.5550763 -0.35260602 3.8426279 -395.0199 0 1442500 -395.0199 -395.0199 0.26623257 0.7535546 -0.1956759 0.240819 -395.0199 0 1442600 -395.0199 -395.0199 -0.80549092 -1.4643023 -0.85480254 -0.097367906 -395.0199 0 1442700 -395.0199 -395.0199 -0.091425118 -0.0052001556 -0.14666299 -0.12241221 -395.0199 0 1442800 -395.0199 -395.0199 -0.022285832 0.016923691 -0.031463443 -0.052317744 -395.0199 0 1442900 -395.0199 -395.0199 -0.013742319 -0.029435664 0.012924287 -0.024715578 -395.0199 0 1443000 -395.0199 -395.0199 -0.0036943093 -0.005075366 -0.0025768409 -0.003430721 -395.0199 0 1443100 -395.0199 -395.0199 -0.00029097162 -0.0010917807 0.00066030908 -0.00044144328 -395.0199 0 1443200 -395.0199 -395.0199 -0.00077831337 -0.00042558772 -0.00092829867 -0.00098105372 -395.0199 0 1443300 -395.0199 -395.0199 -1.3354489e-06 -1.0081603e-06 -4.5883301e-08 -2.9523031e-06 -395.0199 0 1443400 -395.0199 -395.0199 6.1466059e-09 2.4205885e-08 -8.9731172e-09 3.2070502e-09 -395.0199 0 1443466 -395.0199 -395.0199 -1.2406599e-09 -1.5476042e-09 -1.4730557e-09 -7.0131966e-10 -395.0199 0 Loop time of 1.23061 on 1 procs for 1246 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 = -395.015927449 -395.019900154 -395.019900154 Force two-norm initial, final = 0.634522 3.10251e-12 Force max component initial, final = 0.585546 1.85871e-12 Final line search alpha, max atom move = 1 1.85871e-12 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.052 | 1.052 | 1.052 | 0.0 | 85.49 Neigh | 0.045042 | 0.045042 | 0.045042 | 0.0 | 3.66 Comm | 0.034009 | 0.034009 | 0.034009 | 0.0 | 2.76 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.02 Modify | 0.0011969 | 0.0011969 | 0.0011969 | 0.0 | 0.10 Other | | 0.09811 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1443466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443466 -395.09388 -395.09388 -63.702073 215.44018 -26.592847 -379.95355 -395.09388 0 1443500 -395.09597 -395.09597 -2.7788231 1.0280089 -3.6298828 -5.7345953 -395.09597 0 1443600 -395.0961 -395.0961 0.56086259 0.97019143 1.6404292 -0.92803285 -395.0961 0 1443700 -395.09611 -395.09611 -0.47956775 -0.51284017 -0.085060593 -0.84080248 -395.09611 0 1443800 -395.09611 -395.09611 -0.68793417 -1.1106649 -0.47865268 -0.47448493 -395.09611 0 1443900 -395.09611 -395.09611 0.22245419 0.47545866 0.032454205 0.1594497 -395.09611 0 1444000 -395.09611 -395.09611 0.10721523 0.22587228 0.10545025 -0.0096768472 -395.09611 0 1444100 -395.09611 -395.09611 0.067049278 0.032163259 0.10758729 0.061397291 -395.09611 0 1444200 -395.09611 -395.09611 0.0012869905 0.0030129758 0.0022276758 -0.0013796801 -395.09611 0 1444300 -395.09611 -395.09611 0.00048395031 0.0014163845 -0.00106934 0.0011048065 -395.09611 0 1444400 -395.09611 -395.09611 0.00051658034 0.0003736259 0.00057655941 0.0005995557 -395.09611 0 1444500 -395.09611 -395.09611 0.0049832657 0.0030185352 0.0072113631 0.004719899 -395.09611 0 1444600 -395.09611 -395.09611 7.417426e-08 2.0325237e-07 1.2727371e-06 -1.2534667e-06 -395.09611 0 1444700 -395.09611 -395.09611 2.9575987e-09 -1.1039423e-07 1.1939724e-07 -1.3021414e-10 -395.09611 0 1444753 -395.09611 -395.09611 -9.7441056e-09 -6.9685794e-09 -1.3622038e-08 -8.6416996e-09 -395.09611 0 Loop time of 1.27891 on 1 procs for 1287 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 = -395.093884256 -395.096109739 -395.096109739 Force two-norm initial, final = 0.541289 2.45048e-11 Force max component initial, final = 0.456486 1.63653e-11 Final line search alpha, max atom move = 1 1.63653e-11 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0994 | 1.0994 | 1.0994 | 0.0 | 85.96 Neigh | 0.039339 | 0.039339 | 0.039339 | 0.0 | 3.08 Comm | 0.034974 | 0.034974 | 0.034974 | 0.0 | 2.73 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.02 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.10 Other | | 0.1037 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1444753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444753 -395.1636 -395.1636 -87.180041 74.319539 -1.5124476 -334.34721 -395.1636 0 1444800 -395.16516 -395.16516 5.0165756 -7.4926729 -2.1417973 24.684197 -395.16516 0 1444900 -395.16525 -395.16525 -0.19460589 -0.36864818 -0.36503079 0.14986131 -395.16525 0 1445000 -395.16525 -395.16525 -0.15882026 -0.31088415 -0.014439299 -0.15113733 -395.16525 0 1445100 -395.16525 -395.16525 0.03080359 0.056723945 0.059092506 -0.023405681 -395.16525 0 1445200 -395.16525 -395.16525 -0.045479019 -0.074614373 0.017901301 -0.079723985 -395.16525 0 1445300 -395.16525 -395.16525 -0.0095005394 -0.0042332677 -0.0010815488 -0.023186802 -395.16525 0 1445400 -395.16525 -395.16525 0.00061698059 -0.0037446225 -0.0027764401 0.0083720044 -395.16525 0 1445500 -395.16525 -395.16525 -2.0783551e-05 -0.00070189147 6.6438252e-05 0.00057310257 -395.16525 0 1445600 -395.16525 -395.16525 -5.4559015e-05 2.9442834e-06 -0.00014307997 -2.3541363e-05 -395.16525 0 1445700 -395.16525 -395.16525 -8.6722686e-06 -2.2909208e-06 -7.9026906e-06 -1.5823194e-05 -395.16525 0 1445800 -395.16525 -395.16525 9.1105176e-08 1.0286468e-07 1.3181228e-07 3.8638576e-08 -395.16525 0 1445880 -395.16525 -395.16525 -1.3715612e-08 -1.4632122e-08 -1.34015e-08 -1.3113214e-08 -395.16525 0 Loop time of 1.08784 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.163599744 -395.165248415 -395.165248415 Force two-norm initial, final = 0.426841 2.95032e-11 Force max component initial, final = 0.401651 1.75718e-11 Final line search alpha, max atom move = 1 1.75718e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9328 | 0.9328 | 0.9328 | 0.0 | 85.75 Neigh | 0.036998 | 0.036998 | 0.036998 | 0.0 | 3.40 Comm | 0.030684 | 0.030684 | 0.030684 | 0.0 | 2.82 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0010583 | 0.0010583 | 0.0010583 | 0.0 | 0.10 Other | | 0.08607 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 90 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 : 1445880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445880 -395.22379 -395.22379 -146.14526 -117.53916 18.737747 -339.63436 -395.22379 0 1445900 -395.22535 -395.22535 -10.957819 -1.8418565 -17.867631 -13.163971 -395.22535 0 1446000 -395.22552 -395.22552 -0.50007685 1.5963351 -2.0210061 -1.0755595 -395.22552 0 1446100 -395.22554 -395.22554 -0.35144605 -0.49744765 -0.30365657 -0.25323393 -395.22554 0 1446200 -395.22554 -395.22554 -0.4339477 -0.57229516 -0.20455985 -0.52498808 -395.22554 0 1446300 -395.22554 -395.22554 0.12080615 -0.096243526 0.12619781 0.33246418 -395.22554 0 1446400 -395.22554 -395.22554 0.013198189 0.012583079 0.015341454 0.011670036 -395.22554 0 1446500 -395.22554 -395.22554 0.035250158 0.040893798 -0.027480385 0.092337061 -395.22554 0 1446600 -395.22554 -395.22554 -0.0015084844 0.02996764 -0.0165247 -0.017968393 -395.22554 0 1446700 -395.22554 -395.22554 -0.0062628121 0.011830932 -0.011508456 -0.019110912 -395.22554 0 1446800 -395.22554 -395.22554 -0.0021231834 -0.00020389335 -0.0068103966 0.00064473975 -395.22554 0 1446900 -395.22554 -395.22554 -0.00087440186 0.0016009024 0.00014398627 -0.0043680943 -395.22554 0 1447000 -395.22554 -395.22554 0.0010036028 0.00095296323 0.00068013707 0.001377708 -395.22554 0 1447100 -395.22554 -395.22554 2.2904179e-07 -5.7534447e-06 3.9727142e-06 2.4678559e-06 -395.22554 0 1447200 -395.22554 -395.22554 3.1418278e-09 6.0659302e-09 5.0235363e-09 -1.663983e-09 -395.22554 0 1447251 -395.22554 -395.22554 -3.6040397e-09 -6.9835368e-09 9.303823e-10 -4.7589648e-09 -395.22554 0 Loop time of 1.32688 on 1 procs for 1371 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 = -395.223790989 -395.225538208 -395.225538208 Force two-norm initial, final = 0.447129 1.10515e-11 Force max component initial, final = 0.407945 8.38671e-12 Final line search alpha, max atom move = 1 8.38671e-12 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1539 | 1.1539 | 1.1539 | 0.0 | 86.96 Neigh | 0.027946 | 0.027946 | 0.027946 | 0.0 | 2.11 Comm | 0.035897 | 0.035897 | 0.035897 | 0.0 | 2.71 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.02 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.10 Other | | 0.1075 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1447251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447251 -395.27521 -395.27521 -174.55145 -230.02905 34.365081 -327.99036 -395.27521 0 1447300 -395.27681 -395.27681 34.67676 51.25704 14.333825 38.439416 -395.27681 0 1447400 -395.27689 -395.27689 -0.25259859 -1.9262059 -1.1926412 2.3610513 -395.27689 0 1447500 -395.27689 -395.27689 1.6092744 1.5847194 1.5838194 1.6592846 -395.27689 0 1447600 -395.27689 -395.27689 -0.03715552 -0.75189072 -0.43665841 1.0770826 -395.27689 0 1447700 -395.27689 -395.27689 0.028923194 -0.047072461 0.038539999 0.095302044 -395.27689 0 1447800 -395.27689 -395.27689 -0.022018028 -0.11859647 0.058602327 -0.0060599397 -395.27689 0 1447900 -395.27689 -395.27689 -0.024988809 -0.075116632 -0.043547789 0.043697995 -395.27689 0 1448000 -395.27689 -395.27689 -0.031362854 -0.036439792 0.071400584 -0.12904935 -395.27689 0 1448100 -395.27689 -395.27689 -0.0078149933 -0.014932973 -0.00646275 -0.0020492568 -395.27689 0 1448200 -395.27689 -395.27689 -0.0039335068 -0.0083617767 -0.0033788876 -5.985602e-05 -395.27689 0 1448300 -395.27689 -395.27689 -0.024264658 -0.023750738 -0.038801533 -0.010241702 -395.27689 0 1448400 -395.27689 -395.27689 -0.002950018 -0.0042225067 -0.0030870736 -0.0015404738 -395.27689 0 1448500 -395.27689 -395.27689 -0.00020565945 0.00030323181 0.0002451244 -0.0011653346 -395.27689 0 1448542 -395.27689 -395.27689 -1.7081767e-05 7.7526478e-05 -5.2264298e-05 -7.650748e-05 -395.27689 0 Loop time of 1.22497 on 1 procs for 1291 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 = -395.275209993 -395.276891254 -395.276891254 Force two-norm initial, final = 0.494679 1.53784e-07 Force max component initial, final = 0.393873 9.30928e-08 Final line search alpha, max atom move = 1 9.30928e-08 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0573 | 1.0573 | 1.0573 | 0.0 | 86.31 Neigh | 0.03504 | 0.03504 | 0.03504 | 0.0 | 2.86 Comm | 0.033295 | 0.033295 | 0.033295 | 0.0 | 2.72 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.02 Modify | 0.0011828 | 0.0011828 | 0.0011828 | 0.0 | 0.10 Other | | 0.0979 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448542 -395.31667 -395.31667 -180.05564 -287.24777 32.884525 -285.80368 -395.31667 0 1448600 -395.31785 -395.31785 3.7890062 3.5178387 3.3107666 4.5384132 -395.31785 0 1448700 -395.31789 -395.31789 1.1896191 -0.78394984 6.2801099 -1.9273026 -395.31789 0 1448800 -395.31789 -395.31789 0.21981227 0.30539585 0.4383758 -0.08433484 -395.31789 0 1448900 -395.31789 -395.31789 0.0082025466 0.0077229562 0.0054167767 0.011467907 -395.31789 0 1449000 -395.31789 -395.31789 -0.0001182709 0.00016369107 0.00025568661 -0.00077419037 -395.31789 0 1449100 -395.31789 -395.31789 -1.8440096e-06 3.6625253e-06 -5.9666722e-06 -3.2278819e-06 -395.31789 0 1449200 -395.31789 -395.31789 -7.5739818e-07 -7.372894e-07 -8.5501724e-07 -6.7988788e-07 -395.31789 0 1449262 -395.31789 -395.31789 5.1879378e-09 2.2988169e-09 2.6737295e-08 -1.3472299e-08 -395.31789 0 Loop time of 0.694107 on 1 procs for 720 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 = -395.316671673 -395.317891457 -395.317891457 Force two-norm initial, final = 0.496061 1.74846e-10 Force max component initial, final = 0.344858 5.94089e-11 Final line search alpha, max atom move = 1 5.94089e-11 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59183 | 0.59183 | 0.59183 | 0.0 | 85.27 Neigh | 0.027343 | 0.027343 | 0.027343 | 0.0 | 3.94 Comm | 0.019156 | 0.019156 | 0.019156 | 0.0 | 2.76 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.02 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.10 Other | | 0.05494 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 65 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 : 1449262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449262 -395.34383 -395.34383 -139.09609 -285.14371 41.887444 -174.03199 -395.34383 0 1449300 -395.34422 -395.34422 -3.0891448 -22.09114 7.4884256 5.3352798 -395.34422 0 1449400 -395.34424 -395.34424 -1.4639236 0.13670603 -3.1376774 -1.3907994 -395.34424 0 1449500 -395.34425 -395.34425 -0.31922314 -0.41822706 -0.36143709 -0.17800526 -395.34425 0 1449600 -395.34425 -395.34425 -0.092414861 -0.06688867 -0.027765587 -0.18259033 -395.34425 0 1449700 -395.34425 -395.34425 -0.0079356766 -0.068118317 -0.043323013 0.0876343 -395.34425 0 1449800 -395.34425 -395.34425 0.009609693 0.012246098 0.01446885 0.0021141307 -395.34425 0 1449900 -395.34425 -395.34425 0.0078051105 -0.0047656224 0.01173071 0.016450244 -395.34425 0 1450000 -395.34425 -395.34425 -0.0011831599 0.00096650891 -0.0029632069 -0.0015527817 -395.34425 0 1450100 -395.34425 -395.34425 -0.0010939721 -0.0026723261 0.0012081319 -0.0018177221 -395.34425 0 1450200 -395.34425 -395.34425 -0.0072981196 -0.0092167643 -0.002857795 -0.0098197996 -395.34425 0 1450300 -395.34425 -395.34425 -0.00075232182 -0.0013825834 0.0017806981 -0.0026550802 -395.34425 0 1450360 -395.34425 -395.34425 0.00010149898 -0.00015563205 0.00025723783 0.00020289116 -395.34425 0 Loop time of 1.07246 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.343827378 -395.344245648 -395.344245648 Force two-norm initial, final = 0.406991 5.57951e-07 Force max component initial, final = 0.342243 3.08618e-07 Final line search alpha, max atom move = 1 3.08618e-07 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94015 | 0.94015 | 0.94015 | 0.0 | 87.66 Neigh | 0.013862 | 0.013862 | 0.013862 | 0.0 | 1.29 Comm | 0.028664 | 0.028664 | 0.028664 | 0.0 | 2.67 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.10 Other | | 0.0885 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1450360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450360 -395.35156 -395.35156 -14.373623 -146.13191 83.686832 19.324209 -395.35156 0 1450400 -395.35166 -395.35166 -1.1824014 -0.2561992 -3.1716065 -0.11939837 -395.35166 0 1450500 -395.35167 -395.35167 -0.99628053 -1.3284848 -0.89740992 -0.7629469 -395.35167 0 1450600 -395.35167 -395.35167 -0.025781013 -0.026963856 0.0028533295 -0.053232511 -395.35167 0 1450700 -395.35167 -395.35167 -0.20298279 -0.2321588 -0.21415178 -0.16263777 -395.35167 0 1450800 -395.35167 -395.35167 0.096288827 0.13075608 0.080706642 0.077403757 -395.35167 0 1450900 -395.35167 -395.35167 0.048580286 0.081217217 0.012836279 0.051687362 -395.35167 0 1451000 -395.35167 -395.35167 0.011245436 0.022955976 -0.0014442161 0.012224548 -395.35167 0 1451100 -395.35167 -395.35167 -0.010914345 0.0034725441 -0.02210668 -0.0141089 -395.35167 0 1451200 -395.35167 -395.35167 -0.0019459304 -0.0059782986 0.00072289944 -0.00058239203 -395.35167 0 1451300 -395.35167 -395.35167 -0.0017078545 -0.0020622915 -0.0015032998 -0.0015579722 -395.35167 0 1451400 -395.35167 -395.35167 -1.05289e-05 -2.1123761e-05 0.00010809277 -0.00011855571 -395.35167 0 1451500 -395.35167 -395.35167 -2.21766e-08 7.5317348e-07 -7.4207678e-07 -7.7626499e-08 -395.35167 0 1451600 -395.35167 -395.35167 -9.221497e-11 2.9051685e-09 -6.5250859e-10 -2.5293048e-09 -395.35167 0 1451700 -395.35167 -395.35167 3.0539798e-10 -4.1472326e-09 6.0089832e-09 -9.455566e-10 -395.35167 0 1451744 -395.35167 -395.35167 8.3703758e-10 1.5915398e-09 7.3063166e-10 1.8894126e-10 -395.35167 0 Loop time of 1.31376 on 1 procs for 1384 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 = -395.351555741 -395.351667643 -395.351667643 Force two-norm initial, final = 0.205557 2.45136e-12 Force max component initial, final = 0.175361 1.91028e-12 Final line search alpha, max atom move = 1 1.91028e-12 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1641 | 1.1641 | 1.1641 | 0.0 | 88.61 Neigh | 0.0038993 | 0.0038993 | 0.0038993 | 0.0 | 0.30 Comm | 0.034751 | 0.034751 | 0.034751 | 0.0 | 2.65 Output | 0.00032258 | 0.00032258 | 0.00032258 | 0.0 | 0.02 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.10 Other | | 0.1094 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1451744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451744 -395.33864 -395.33864 95.989939 3.1735554 116.01175 168.78452 -395.33864 0 1451800 -395.3391 -395.3391 4.0722786 3.3616463 3.5238734 5.3313163 -395.3391 0 1451900 -395.33911 -395.33911 -0.94954685 -2.2369422 0.43814121 -1.0498395 -395.33911 0 1452000 -395.33911 -395.33911 -0.077828664 -0.090254584 -0.044984465 -0.098246944 -395.33911 0 1452100 -395.33911 -395.33911 0.12837098 -0.13618192 0.062953275 0.45834158 -395.33911 0 1452200 -395.33911 -395.33911 -0.090889747 -0.1383816 -0.040026073 -0.094261568 -395.33911 0 1452300 -395.33911 -395.33911 -0.018559157 -0.081245451 0.095896104 -0.070328124 -395.33911 0 1452400 -395.33911 -395.33911 0.0001472505 -0.0096955652 0.019500348 -0.009363031 -395.33911 0 1452500 -395.33911 -395.33911 0.00998329 0.0077020912 0.0064509266 0.015796852 -395.33911 0 1452600 -395.33911 -395.33911 0.021185169 0.030508166 0.033364473 -0.00031713144 -395.33911 0 1452700 -395.33911 -395.33911 0.0063241278 0.0087829407 0.0021465363 0.0080429064 -395.33911 0 1452800 -395.33911 -395.33911 -0.012499994 -0.041212847 -0.013613271 0.017326136 -395.33911 0 1452900 -395.33911 -395.33911 0.00036352572 -0.0013228031 -0.00018067604 0.0025940563 -395.33911 0 1453000 -395.33911 -395.33911 0.0019168183 0.0006744049 0.0058998028 -0.00082375267 -395.33911 0 1453100 -395.33911 -395.33911 0.00048811627 0.0013844579 -0.0018915273 0.0019714182 -395.33911 0 1453200 -395.33911 -395.33911 -6.7002704e-06 1.7540708e-06 -5.0830364e-05 2.8975482e-05 -395.33911 0 1453300 -395.33911 -395.33911 2.0333279e-07 2.555276e-07 1.8271107e-07 1.7175971e-07 -395.33911 0 1453400 -395.33911 -395.33911 2.1113813e-08 3.7264362e-08 5.9694221e-09 2.0107655e-08 -395.33911 0 1453500 -395.33911 -395.33911 -1.8719852e-10 1.0913357e-10 -2.1522157e-10 -4.5550757e-10 -395.33911 0 1453538 -395.33911 -395.33911 1.4982324e-10 3.0350664e-10 5.1545896e-10 -3.6949589e-10 -395.33911 0 Loop time of 1.69065 on 1 procs for 1794 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 = -395.338644276 -395.339109806 -395.339109806 Force two-norm initial, final = 0.255418 1.17811e-12 Force max component initial, final = 0.202541 6.18558e-13 Final line search alpha, max atom move = 1 6.18558e-13 Iterations, force evaluations = 1794 3588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4783 | 1.4783 | 1.4783 | 0.0 | 87.44 Neigh | 0.027451 | 0.027451 | 0.027451 | 0.0 | 1.62 Comm | 0.045951 | 0.045951 | 0.045951 | 0.0 | 2.72 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.02 Modify | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.10 Other | | 0.137 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 63 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 : 1453538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453538 -395.3067 -395.3067 136.13158 55.942797 114.46966 237.98227 -395.3067 0 1453600 -395.30741 -395.30741 -1.1068952 1.5918863 -4.1016691 -0.81090284 -395.30741 0 1453700 -395.30742 -395.30742 -0.17701555 0.5761816 -0.26416672 -0.84306151 -395.30742 0 1453800 -395.30742 -395.30742 -0.058756529 -0.067413476 -0.056149387 -0.052706724 -395.30742 0 1453900 -395.30742 -395.30742 0.0028343596 0.007147262 0.0050423207 -0.0036865038 -395.30742 0 1454000 -395.30742 -395.30742 -0.00010458394 -0.00014233836 -9.0131931e-05 -8.1281532e-05 -395.30742 0 1454091 -395.30742 -395.30742 5.9722084e-07 5.3440046e-07 6.336963e-07 6.2356576e-07 -395.30742 0 Loop time of 0.539743 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.306698145 -395.307419231 -395.307419231 Force two-norm initial, final = 0.33488 1.39786e-09 Force max component initial, final = 0.285608 7.60597e-10 Final line search alpha, max atom move = 1 7.60597e-10 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46219 | 0.46219 | 0.46219 | 0.0 | 85.63 Neigh | 0.019158 | 0.019158 | 0.019158 | 0.0 | 3.55 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 2.76 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.10 Other | | 0.04286 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 46 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 : 1454091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454091 -395.25944 -395.25944 167.82925 91.107222 98.461587 313.91894 -395.25944 0 1454100 -395.2603 -395.2603 -16.026404 -1.1013909 4.3176447 -51.295464 -395.2603 0 1454200 -395.26061 -395.26061 -0.29928458 0.28778452 -1.4977468 0.31210859 -395.26061 0 1454300 -395.26061 -395.26061 1.0500213 0.91171032 0.18938348 2.0489703 -395.26061 0 1454400 -395.26061 -395.26061 0.34617652 0.034157935 0.6462223 0.35814931 -395.26061 0 1454500 -395.26061 -395.26061 -0.31264325 -0.41944297 -0.29722405 -0.22126273 -395.26061 0 1454600 -395.26061 -395.26061 -0.28943547 -0.36438358 -0.2804556 -0.22346724 -395.26061 0 1454700 -395.26061 -395.26061 -0.020344645 -0.041006566 0.027561344 -0.047588714 -395.26061 0 1454800 -395.26061 -395.26061 0.0040030361 0.0019289611 0.0085243949 0.0015557523 -395.26061 0 1454900 -395.26061 -395.26061 -0.0055616374 -0.0095335188 -0.0045393322 -0.0026120612 -395.26061 0 1455000 -395.26061 -395.26061 -2.5692975e-05 -8.657846e-05 -2.701102e-05 3.6510554e-05 -395.26061 0 1455002 -395.26061 -395.26061 -0.0003207885 -0.00077423206 0.0013554567 -0.0015435902 -395.26061 0 Loop time of 0.879238 on 1 procs for 911 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 = -395.259441847 -395.260613872 -395.260613872 Force two-norm initial, final = 0.422358 2.66012e-06 Force max component initial, final = 0.376799 1.85274e-06 Final line search alpha, max atom move = 1 1.85274e-06 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76082 | 0.76082 | 0.76082 | 0.0 | 86.53 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 2.57 Comm | 0.023951 | 0.023951 | 0.023951 | 0.0 | 2.72 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00088477 | 0.00088477 | 0.00088477 | 0.0 | 0.10 Other | | 0.07081 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 54 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 : 1455002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455002 -395.20606 -395.20606 206.48749 142.78203 75.688748 400.99169 -395.20606 0 1455100 -395.20795 -395.20795 4.4308637 1.847104 10.589616 0.85587096 -395.20795 0 1455200 -395.20798 -395.20798 0.64352803 1.043845 0.41913625 0.46760282 -395.20798 0 1455300 -395.20798 -395.20798 0.052118698 0.23612101 0.19036089 -0.27012581 -395.20798 0 1455400 -395.20798 -395.20798 0.0201388 -0.020991238 0.037950213 0.043457426 -395.20798 0 1455500 -395.20798 -395.20798 0.045437773 0.072009484 0.05076583 0.013538007 -395.20798 0 1455600 -395.20798 -395.20798 0.022076941 0.010662859 0.036146208 0.019421757 -395.20798 0 1455700 -395.20798 -395.20798 0.009404798 0.012515694 0.017436376 -0.0017376759 -395.20798 0 1455800 -395.20798 -395.20798 -0.0030624587 -0.0093837319 -0.0068307395 0.0070270953 -395.20798 0 1455900 -395.20798 -395.20798 0.0010663122 0.0010034824 0.0013995281 0.0007959261 -395.20798 0 1456000 -395.20798 -395.20798 -9.0367771e-06 -4.8330179e-06 -2.4596484e-06 -1.9817665e-05 -395.20798 0 1456100 -395.20798 -395.20798 -2.1567723e-06 -2.1276054e-06 -1.7787192e-06 -2.5639924e-06 -395.20798 0 1456200 -395.20798 -395.20798 -7.1445583e-09 -7.1536007e-09 -2.4557208e-09 -1.1824354e-08 -395.20798 0 1456263 -395.20798 -395.20798 1.0008444e-08 7.3139198e-09 1.6551233e-08 6.1601793e-09 -395.20798 0 Loop time of 1.23692 on 1 procs for 1261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.206059192 -395.207983409 -395.207983409 Force two-norm initial, final = 0.534119 2.3424e-11 Force max component initial, final = 0.481411 1.98782e-11 Final line search alpha, max atom move = 1 1.98782e-11 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0607 | 1.0607 | 1.0607 | 0.0 | 85.75 Neigh | 0.039476 | 0.039476 | 0.039476 | 0.0 | 3.19 Comm | 0.033815 | 0.033815 | 0.033815 | 0.0 | 2.73 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.02 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.09 Other | | 0.1016 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1456263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456263 -395.15552 -395.15552 157.70239 102.54922 41.195831 329.36212 -395.15552 0 1456300 -395.15665 -395.15665 3.0297383 3.8867244 8.2128788 -3.0103883 -395.15665 0 1456400 -395.15674 -395.15674 -0.7923132 -3.8156502 -1.5771572 3.0158678 -395.15674 0 1456500 -395.15674 -395.15674 -0.19666552 -0.23101767 -0.22071854 -0.13826036 -395.15674 0 1456600 -395.15674 -395.15674 -0.14846596 -0.15110921 -0.17101265 -0.12327602 -395.15674 0 1456631 -395.15674 -395.15674 0.039910848 0.11170213 0.042465461 -0.034435048 -395.15674 0 Loop time of 0.369237 on 1 procs for 368 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.155518543 -395.156740329 -395.156740329 Force two-norm initial, final = 0.428782 0.000151134 Force max component initial, final = 0.395522 0.000134158 Final line search alpha, max atom move = 1 0.000134158 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29615 | 0.29615 | 0.29615 | 0.0 | 80.21 Neigh | 0.034 | 0.034 | 0.034 | 0.0 | 9.21 Comm | 0.011068 | 0.011068 | 0.011068 | 0.0 | 3.00 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.03 Modify | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.08 Other | | 0.02761 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1456631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456631 -395.10811 -395.10811 85.43809 27.162121 4.2796818 224.87247 -395.10811 0 1456700 -395.1086 -395.1086 22.767476 39.634179 14.301443 14.366806 -395.1086 0 1456800 -395.10861 -395.10861 -0.59793114 0.64903543 -1.424854 -1.0179749 -395.10861 0 1456900 -395.10861 -395.10861 -0.051277354 -0.041811353 0.13976998 -0.25179069 -395.10861 0 1457000 -395.10861 -395.10861 0.0023965059 -0.031389799 0.024689027 0.01389029 -395.10861 0 1457100 -395.10861 -395.10861 -0.0038838347 -0.0021722789 -0.0044452944 -0.0050339308 -395.10861 0 1457200 -395.10861 -395.10861 -0.00014290815 -4.9497756e-05 -0.000404778 2.5551305e-05 -395.10861 0 1457300 -395.10861 -395.10861 -2.5570279e-07 -9.54211e-07 9.9229885e-08 8.7872737e-08 -395.10861 0 1457400 -395.10861 -395.10861 1.0573559e-08 1.0314897e-08 1.0971128e-08 1.0434651e-08 -395.10861 0 1457500 -395.10861 -395.10861 -1.1998227e-08 -1.4830077e-08 -2.0185651e-08 -9.78952e-10 -395.10861 0 1457600 -395.10861 -395.10861 1.3255761e-08 9.3973797e-09 1.2692549e-08 1.7677356e-08 -395.10861 0 1457700 -395.10861 -395.10861 -1.4426555e-09 -2.3967016e-09 -1.7816893e-09 -1.4957567e-10 -395.10861 0 1457746 -395.10861 -395.10861 1.0266748e-09 1.2879929e-09 6.9963097e-10 1.0924006e-09 -395.10861 0 Loop time of 1.07994 on 1 procs for 1115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108113312 -395.108610145 -395.108610145 Force two-norm initial, final = 0.278513 2.32684e-12 Force max component initial, final = 0.270098 1.54718e-12 Final line search alpha, max atom move = 1 1.54718e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94581 | 0.94581 | 0.94581 | 0.0 | 87.58 Neigh | 0.01479 | 0.01479 | 0.01479 | 0.0 | 1.37 Comm | 0.028792 | 0.028792 | 0.028792 | 0.0 | 2.67 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.02 Modify | 0.0010493 | 0.0010493 | 0.0010493 | 0.0 | 0.10 Other | | 0.08928 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 38 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 : 1457746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457746 -395.06674 -395.06674 47.594262 -10.549293 -17.354466 170.68655 -395.06674 0 1457800 -395.06697 -395.06697 -8.3048166 -10.122686 0.83371791 -15.625482 -395.06697 0 1457900 -395.06698 -395.06698 0.70565091 0.88098971 0.33022355 0.90573948 -395.06698 0 1458000 -395.06698 -395.06698 -0.098261977 -0.14030732 -0.12209024 -0.032388369 -395.06698 0 1458100 -395.06698 -395.06698 -0.055807765 0.011082082 -0.12906171 -0.049443669 -395.06698 0 1458200 -395.06698 -395.06698 0.026525124 0.051798108 0.011794043 0.01598322 -395.06698 0 1458300 -395.06698 -395.06698 0.035406357 0.0436475 0.030883705 0.031687867 -395.06698 0 1458313 -395.06698 -395.06698 -0.03324647 -0.037802695 -0.045086538 -0.016850176 -395.06698 0 Loop time of 0.560234 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 = -395.066742441 -395.06698037 -395.06698037 Force two-norm initial, final = 0.209664 8.86999e-05 Force max component initial, final = 0.205037 5.41689e-05 Final line search alpha, max atom move = 1 5.41689e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48154 | 0.48154 | 0.48154 | 0.0 | 85.95 Neigh | 0.016498 | 0.016498 | 0.016498 | 0.0 | 2.94 Comm | 0.015402 | 0.015402 | 0.015402 | 0.0 | 2.75 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.09 Other | | 0.04616 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 37 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 : 1458313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458313 -395.03557 -395.03557 38.81218 -14.543162 -13.594645 144.57435 -395.03557 0 1458400 -395.0357 -395.0357 -5.5236324 -8.9947762 0.67030219 -8.2464232 -395.0357 0 1458500 -395.0357 -395.0357 -0.063661854 -0.75301437 0.26912253 0.29290628 -395.0357 0 1458600 -395.0357 -395.0357 0.0090128183 0.0087234142 -0.0087095367 0.027024577 -395.0357 0 1458628 -395.0357 -395.0357 0.0013573756 -0.0037464743 0.0027750861 0.0050435149 -395.0357 0 Loop time of 0.310313 on 1 procs for 315 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 = -395.03556645 -395.035704378 -395.035704378 Force two-norm initial, final = 0.176821 9.77031e-06 Force max component initial, final = 0.173682 6.05832e-06 Final line search alpha, max atom move = 1 6.05832e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26143 | 0.26143 | 0.26143 | 0.0 | 84.25 Neigh | 0.015063 | 0.015063 | 0.015063 | 0.0 | 4.85 Comm | 0.0087535 | 0.0087535 | 0.0087535 | 0.0 | 2.82 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.09 Other | | 0.02472 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1458628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458628 -395.01736 -395.01736 51.694624 4.8204487 15.862658 134.40077 -395.01736 0 1458700 -395.01746 -395.01746 2.3697094 1.7442664 3.2797691 2.0850928 -395.01746 0 1458800 -395.01746 -395.01746 0.36988673 0.076617143 0.63025479 0.40278827 -395.01746 0 1458900 -395.01746 -395.01746 0.32673957 0.85750533 0.55735634 -0.43464296 -395.01746 0 1459000 -395.01746 -395.01746 -0.072764153 0.047332546 -0.17078475 -0.094840255 -395.01746 0 1459100 -395.01746 -395.01746 -0.11647495 -0.11789851 0.048553409 -0.28007974 -395.01746 0 1459200 -395.01746 -395.01746 0.12866155 0.07927969 0.078501555 0.2282034 -395.01746 0 1459300 -395.01746 -395.01746 -0.080887009 -0.076951938 -0.039047866 -0.12666122 -395.01746 0 1459400 -395.01746 -395.01746 -0.0041865912 -0.0035239014 -0.003525349 -0.0055105232 -395.01746 0 1459449 -395.01746 -395.01746 0.0015927613 0.0014367567 0.0018990786 0.0014424484 -395.01746 0 Loop time of 0.795518 on 1 procs for 821 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 = -395.017358684 -395.017460578 -395.017460578 Force two-norm initial, final = 0.163538 3.75921e-06 Force max component initial, final = 0.16147 2.28184e-06 Final line search alpha, max atom move = 1 2.28184e-06 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6833 | 0.6833 | 0.6833 | 0.0 | 85.89 Neigh | 0.023903 | 0.023903 | 0.023903 | 0.0 | 3.00 Comm | 0.021944 | 0.021944 | 0.021944 | 0.0 | 2.76 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.10 Other | | 0.06543 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 54 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 : 1459449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459449 -395.0134 -395.0134 58.667924 19.961292 43.349811 112.69267 -395.0134 0 1459500 -395.01346 -395.01346 -0.34321944 1.4194819 -1.2159697 -1.2331706 -395.01346 0 1459600 -395.01347 -395.01347 0.5514681 0.31572368 1.3027465 0.03593409 -395.01347 0 1459700 -395.01347 -395.01347 0.15787988 0.1450872 -0.22522534 0.55377777 -395.01347 0 1459800 -395.01347 -395.01347 0.020221354 0.032346624 -0.014941188 0.043258627 -395.01347 0 1459900 -395.01347 -395.01347 0.018424527 0.017108718 0.014983108 0.023181756 -395.01347 0 1460000 -395.01347 -395.01347 -0.012574428 -0.026645236 -0.0079419279 -0.0031361194 -395.01347 0 1460100 -395.01347 -395.01347 -6.419995e-05 0.011604998 -0.0058174464 -0.0059801514 -395.01347 0 1460200 -395.01347 -395.01347 0.0071526316 0.0069345139 0.0081822979 0.0063410831 -395.01347 0 1460300 -395.01347 -395.01347 1.0991016e-06 2.1702876e-06 -2.8597884e-08 1.1556151e-06 -395.01347 0 1460400 -395.01347 -395.01347 -1.9888941e-09 5.5954921e-08 -4.3877443e-08 -1.8044161e-08 -395.01347 0 1460417 -395.01347 -395.01347 2.3110044e-08 2.6862153e-08 2.7025147e-08 1.5442832e-08 -395.01347 0 Loop time of 0.93229 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.013402393 -395.013468447 -395.013468447 Force two-norm initial, final = 0.147677 6.49147e-11 Force max component initial, final = 0.1354 3.24736e-11 Final line search alpha, max atom move = 1 3.24736e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81661 | 0.81661 | 0.81661 | 0.0 | 87.59 Neigh | 0.01261 | 0.01261 | 0.01261 | 0.0 | 1.35 Comm | 0.024853 | 0.024853 | 0.024853 | 0.0 | 2.67 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.11 Other | | 0.07703 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1460417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460417 -395.02284 -395.02284 31.670218 1.1372246 41.463476 52.409954 -395.02284 0 1460500 -395.02289 -395.02289 -1.582225 2.1659367 -2.7312881 -4.1813236 -395.02289 0 1460600 -395.02289 -395.02289 0.15395133 0.45527369 0.19201104 -0.18543075 -395.02289 0 1460700 -395.02289 -395.02289 0.11296519 0.11482512 0.1373034 0.086767035 -395.02289 0 1460800 -395.02289 -395.02289 -0.015144127 -0.018487773 -0.015261504 -0.011683105 -395.02289 0 1460804 -395.02289 -395.02289 -0.0052119137 0.00187862 -0.031732153 0.014217792 -395.02289 0 Loop time of 0.359884 on 1 procs for 387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.02283896 -395.022889642 -395.022889642 Force two-norm initial, final = 0.0834452 5.58061e-05 Force max component initial, final = 0.0629759 3.81295e-05 Final line search alpha, max atom move = 1 3.81295e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31166 | 0.31166 | 0.31166 | 0.0 | 86.60 Neigh | 0.0093036 | 0.0093036 | 0.0093036 | 0.0 | 2.59 Comm | 0.0097597 | 0.0097597 | 0.0097597 | 0.0 | 2.71 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.02 Modify | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.10 Other | | 0.02874 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1460804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460804 -395.04264 -395.04264 -27.035173 -51.580264 12.91637 -42.441625 -395.04264 0 1460900 -395.04285 -395.04285 -0.26467811 -0.23561253 -0.12454577 -0.43387604 -395.04285 0 1461000 -395.04286 -395.04286 0.3726411 0.092635007 0.27097952 0.75430877 -395.04286 0 1461100 -395.04286 -395.04286 0.028539385 0.013792966 0.017695768 0.054129421 -395.04286 0 1461200 -395.04286 -395.04286 0.0055112794 0.044858973 0.017244231 -0.045569365 -395.04286 0 1461300 -395.04286 -395.04286 0.013630663 0.029530293 0.030447182 -0.019085487 -395.04286 0 1461400 -395.04286 -395.04286 0.012971472 0.014077029 0.013373257 0.011464131 -395.04286 0 1461500 -395.04286 -395.04286 0.027753823 0.0096860392 0.023857153 0.049718278 -395.04286 0 1461600 -395.04286 -395.04286 -0.013357125 -0.017806089 -0.0089364723 -0.013328814 -395.04286 0 1461700 -395.04286 -395.04286 -0.0026156446 -0.0046013946 -0.00035966742 -0.0028858718 -395.04286 0 1461726 -395.04286 -395.04286 -0.0003451529 0.00076705363 -0.0015734041 -0.00022910824 -395.04286 0 Loop time of 0.868893 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 = -395.042644305 -395.042855963 -395.042855963 Force two-norm initial, final = 0.0934405 2.63142e-06 Force max component initial, final = 0.0619811 1.89042e-06 Final line search alpha, max atom move = 1 1.89042e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75879 | 0.75879 | 0.75879 | 0.0 | 87.33 Neigh | 0.012783 | 0.012783 | 0.012783 | 0.0 | 1.47 Comm | 0.023402 | 0.023402 | 0.023402 | 0.0 | 2.69 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.02 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.10 Other | | 0.07288 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1461726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461726 -395.06956 -395.06956 -107.55047 -124.43757 -29.965273 -168.24857 -395.06956 0 1461800 -395.07039 -395.07039 -0.71426144 -2.9341141 -0.64075854 1.4320883 -395.07039 0 1461900 -395.07041 -395.07041 -0.29292902 -0.32221606 0.12337044 -0.67994143 -395.07041 0 1462000 -395.07041 -395.07041 -0.61432035 -0.022602119 -0.55806284 -1.2622961 -395.07041 0 1462100 -395.07041 -395.07041 -0.72255 -0.090627358 -0.38659228 -1.6904304 -395.07041 0 1462200 -395.07041 -395.07041 0.13913353 0.024215944 0.1069668 0.28621784 -395.07041 0 1462300 -395.07041 -395.07041 0.047502339 0.05256414 0.068758217 0.021184658 -395.07041 0 1462400 -395.07041 -395.07041 0.00065814634 0.0015618707 0.0019183752 -0.0015058069 -395.07041 0 1462500 -395.07041 -395.07041 -7.9781506e-06 4.2348531e-06 -1.2571416e-05 -1.5597889e-05 -395.07041 0 1462550 -395.07041 -395.07041 6.6755723e-08 5.1605354e-08 -2.2899637e-06 2.4386255e-06 -395.07041 0 Loop time of 0.782039 on 1 procs for 824 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069556811 -395.070409061 -395.070409061 Force two-norm initial, final = 0.266157 5.04738e-09 Force max component initial, final = 0.202162 2.93009e-09 Final line search alpha, max atom move = 1 2.93009e-09 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67784 | 0.67784 | 0.67784 | 0.0 | 86.68 Neigh | 0.016148 | 0.016148 | 0.016148 | 0.0 | 2.06 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 2.75 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.11 Other | | 0.06554 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1462550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462550 -395.10249 -395.10249 -181.46112 -175.81961 -72.069859 -296.49389 -395.10249 0 1462600 -395.10424 -395.10424 -3.1695897 -2.1946101 -10.307935 2.9937761 -395.10424 0 1462700 -395.10433 -395.10433 1.1537776 1.8362026 0.60244421 1.0226861 -395.10433 0 1462800 -395.10433 -395.10433 -0.033977827 0.70632177 -0.18231967 -0.62593558 -395.10433 0 1462900 -395.10433 -395.10433 0.10876237 -0.11577883 -0.0095183964 0.45158433 -395.10433 0 1463000 -395.10433 -395.10433 -0.062802987 -0.035318968 0.035996708 -0.1890867 -395.10433 0 1463100 -395.10433 -395.10433 -0.015391834 -0.025464015 0.020148502 -0.04085999 -395.10433 0 1463200 -395.10433 -395.10433 -0.0051656116 -0.011464956 0.0055484375 -0.0095803161 -395.10433 0 1463300 -395.10433 -395.10433 -0.00016452763 -0.00056895985 0.00013877685 -6.3399877e-05 -395.10433 0 1463400 -395.10433 -395.10433 -1.8817746e-06 -1.324468e-05 1.7321975e-05 -9.7226186e-06 -395.10433 0 1463500 -395.10433 -395.10433 -7.1171415e-07 2.139571e-07 -1.6693863e-06 -6.7971329e-07 -395.10433 0 1463600 -395.10433 -395.10433 -4.7288289e-08 -1.4786822e-08 6.8272197e-08 -1.9535024e-07 -395.10433 0 1463700 -395.10433 -395.10433 5.2184902e-09 5.0006839e-09 6.1642934e-09 4.4904932e-09 -395.10433 0 1463701 -395.10433 -395.10433 -1.8198416e-10 -8.9181112e-10 1.3213715e-09 -9.7551282e-10 -395.10433 0 Loop time of 1.09986 on 1 procs for 1151 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102490155 -395.104329858 -395.104329858 Force two-norm initial, final = 0.438397 2.65903e-12 Force max component initial, final = 0.356183 1.58668e-12 Final line search alpha, max atom move = 1 1.58668e-12 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94357 | 0.94357 | 0.94357 | 0.0 | 85.79 Neigh | 0.033316 | 0.033316 | 0.033316 | 0.0 | 3.03 Comm | 0.030472 | 0.030472 | 0.030472 | 0.0 | 2.77 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.02 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.11 Other | | 0.09109 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 76 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 : 1463701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463701 -395.13716 -395.13716 -156.59776 -109.21882 -104.46215 -256.11233 -395.13716 0 1463800 -395.1383 -395.1383 -1.2585157 -8.7551624 1.5276806 3.4519348 -395.1383 0 1463900 -395.13831 -395.13831 0.23164092 0.024887809 0.38395097 0.28608398 -395.13831 0 1464000 -395.13831 -395.13831 -0.27194728 -0.22713668 0.089754164 -0.67845934 -395.13831 0 1464100 -395.13831 -395.13831 -0.0012352571 -0.0022214665 -0.0031106189 0.0016263141 -395.13831 0 1464200 -395.13831 -395.13831 -8.5424849e-05 -0.0017499319 0.00064556802 0.00084808934 -395.13831 0 1464225 -395.13831 -395.13831 -9.2008287e-06 0.00059414755 -3.1575425e-05 -0.00059017461 -395.13831 0 Loop time of 0.519152 on 1 procs for 524 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 = -395.137163685 -395.138306662 -395.138306662 Force two-norm initial, final = 0.369711 1.01834e-06 Force max component initial, final = 0.307573 7.13368e-07 Final line search alpha, max atom move = 1 7.13368e-07 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43599 | 0.43599 | 0.43599 | 0.0 | 83.98 Neigh | 0.025344 | 0.025344 | 0.025344 | 0.0 | 4.88 Comm | 0.014728 | 0.014728 | 0.014728 | 0.0 | 2.84 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.10 Other | | 0.04248 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1464225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464225 -395.16259 -395.16259 -118.29649 -41.138974 -123.66764 -190.08286 -395.16259 0 1464300 -395.16318 -395.16318 17.838002 29.138528 7.373773 17.001705 -395.16318 0 1464400 -395.16319 -395.16319 -0.46837149 -0.070253339 -0.29418706 -1.0406741 -395.16319 0 1464500 -395.16319 -395.16319 -0.18199799 -0.41712932 -0.21239729 0.083532634 -395.16319 0 1464600 -395.16319 -395.16319 0.036663294 -0.0081998797 0.043680262 0.074509501 -395.16319 0 1464664 -395.16319 -395.16319 -0.0056356506 -0.043365279 -0.00035709824 0.026815425 -395.16319 0 Loop time of 0.408269 on 1 procs for 439 steps with 116 atoms 100.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.162589649 -395.163191475 -395.163191475 Force two-norm initial, final = 0.285153 6.9022e-05 Force max component initial, final = 0.228221 5.20527e-05 Final line search alpha, max atom move = 1 5.20527e-05 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34731 | 0.34731 | 0.34731 | 0.0 | 85.07 Neigh | 0.016466 | 0.016466 | 0.016466 | 0.0 | 4.03 Comm | 0.011429 | 0.011429 | 0.011429 | 0.0 | 2.80 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.02 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.09 Other | | 0.03262 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 38 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 : 1464664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464664 -395.17472 -395.17472 -71.521918 39.057665 -119.52862 -134.0948 -395.17472 0 1464700 -395.17502 -395.17502 1.4425337 -6.2316905 1.5483154 9.0109761 -395.17502 0 1464800 -395.17505 -395.17505 -0.68482936 0.43304788 -3.2363511 0.74881516 -395.17505 0 1464900 -395.17505 -395.17505 -0.24916512 -0.62043428 -0.27208562 0.14502454 -395.17505 0 1465000 -395.17505 -395.17505 -0.37431937 -0.5328866 -0.57353656 -0.01653496 -395.17505 0 1465100 -395.17505 -395.17505 -0.0045504317 -0.0027720179 -0.012064328 0.0011850508 -395.17505 0 1465200 -395.17505 -395.17505 -0.0048734865 -0.0045472681 -0.0056884001 -0.0043847912 -395.17505 0 1465300 -395.17505 -395.17505 0.00013994151 0.00097042879 0.00063446634 -0.0011850706 -395.17505 0 1465400 -395.17505 -395.17505 -1.1848705e-07 2.1345776e-07 -2.1922927e-07 -3.4968964e-07 -395.17505 0 1465500 -395.17505 -395.17505 -3.9833602e-07 -5.218615e-07 -2.9879186e-07 -3.7435469e-07 -395.17505 0 1465600 -395.17505 -395.17505 1.9878256e-09 2.5042472e-09 2.2006557e-09 1.2585738e-09 -395.17505 0 1465655 -395.17505 -395.17505 -1.1365104e-10 -5.4079161e-09 1.0402548e-08 -5.3355848e-09 -395.17505 0 Loop time of 0.936211 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 = -395.174723037 -395.175050081 -395.175050081 Force two-norm initial, final = 0.225727 1.55438e-11 Force max component initial, final = 0.160969 1.24876e-11 Final line search alpha, max atom move = 1 1.24876e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80894 | 0.80894 | 0.80894 | 0.0 | 86.41 Neigh | 0.021606 | 0.021606 | 0.021606 | 0.0 | 2.31 Comm | 0.026006 | 0.026006 | 0.026006 | 0.0 | 2.78 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.10 Other | | 0.07856 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1465655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465655 -395.1732 -395.1732 31.522368 199.13382 -87.715722 -16.850993 -395.1732 0 1465700 -395.17328 -395.17328 -1.1240988 -3.6159626 0.40427343 -0.16060723 -395.17328 0 1465800 -395.17328 -395.17328 1.6599195 1.8589816 1.9337191 1.1870576 -395.17328 0 1465900 -395.17328 -395.17328 0.20680017 0.1986109 0.28367543 0.13811417 -395.17328 0 1466000 -395.17328 -395.17328 0.040214971 0.097365594 0.013149484 0.010129836 -395.17328 0 1466100 -395.17328 -395.17328 0.10693687 -0.0042752702 0.18175088 0.14333499 -395.17328 0 1466200 -395.17328 -395.17328 0.041590183 0.036505932 0.072335581 0.015929037 -395.17328 0 1466269 -395.17328 -395.17328 -0.031735963 -0.033185427 -0.018735653 -0.04328681 -395.17328 0 Loop time of 0.554582 on 1 procs for 614 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 = -395.173202442 -395.173282916 -395.173282916 Force two-norm initial, final = 0.262425 0.000102474 Force max component initial, final = 0.239014 5.19606e-05 Final line search alpha, max atom move = 1 5.19606e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4898 | 0.4898 | 0.4898 | 0.0 | 88.32 Neigh | 0.0030727 | 0.0030727 | 0.0030727 | 0.0 | 0.55 Comm | 0.014835 | 0.014835 | 0.014835 | 0.0 | 2.67 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.10 Other | | 0.0462 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1466269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466269 -395.15834 -395.15834 128.69227 314.70291 -59.203071 130.57699 -395.15834 0 1466300 -395.15876 -395.15876 3.5987611 4.2298405 3.2767496 3.2896933 -395.15876 0 1466400 -395.15879 -395.15879 -1.4196928 -1.9140086 -1.5798267 -0.76524325 -395.15879 0 1466500 -395.15879 -395.15879 -1.0352176 -0.97560979 -0.90598648 -1.2240565 -395.15879 0 1466600 -395.15879 -395.15879 -0.39180919 -0.30015889 -0.54026402 -0.33500466 -395.15879 0 1466700 -395.1588 -395.1588 0.024807394 -0.11382561 0.19059914 -0.0023513409 -395.1588 0 1466800 -395.1588 -395.1588 0.022920258 0.022490517 0.0052555942 0.041014663 -395.1588 0 1466900 -395.1588 -395.1588 -0.0031286276 -0.0031951631 -0.0022277761 -0.0039629436 -395.1588 0 1467000 -395.1588 -395.1588 -0.0014539082 -0.00053389112 -0.0012591296 -0.0025687038 -395.1588 0 1467100 -395.1588 -395.1588 -0.0046233522 -0.0062276237 -0.00327572 -0.0043667129 -395.1588 0 1467200 -395.1588 -395.1588 -0.0001488871 -0.00014715215 -0.00012967384 -0.00016983532 -395.1588 0 1467300 -395.1588 -395.1588 -3.9470811e-05 7.7470769e-05 -0.00022452022 2.8637015e-05 -395.1588 0 1467400 -395.1588 -395.1588 1.1631909e-08 4.1533889e-09 3.7449774e-08 -6.7074346e-09 -395.1588 0 1467444 -395.1588 -395.1588 -4.7470135e-08 -2.8669005e-08 -2.9072857e-08 -8.4668542e-08 -395.1588 0 Loop time of 1.06951 on 1 procs for 1175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.15834006 -395.158795214 -395.158795214 Force two-norm initial, final = 0.418318 1.14716e-10 Force max component initial, final = 0.377741 1.01642e-10 Final line search alpha, max atom move = 1 1.01642e-10 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93829 | 0.93829 | 0.93829 | 0.0 | 87.73 Neigh | 0.011715 | 0.011715 | 0.011715 | 0.0 | 1.10 Comm | 0.028739 | 0.028739 | 0.028739 | 0.0 | 2.69 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.10 Other | | 0.08945 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1467444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467444 -395.13359 -395.13359 156.4184 304.62481 -54.965766 219.59614 -395.13359 0 1467500 -395.13462 -395.13462 -20.252939 -0.3602412 -42.3848 -18.013774 -395.13462 0 1467600 -395.13466 -395.13466 -0.8130807 1.4535551 -1.9066229 -1.9861742 -395.13466 0 1467700 -395.13466 -395.13466 -0.19682899 -0.085970786 -0.4440512 -0.060464998 -395.13466 0 1467800 -395.13466 -395.13466 0.016656574 -0.016077999 0.037591041 0.028456679 -395.13466 0 1467900 -395.13466 -395.13466 -0.013108142 -0.018673137 -0.017883981 -0.002767307 -395.13466 0 1468000 -395.13466 -395.13466 0.016264291 0.01866582 0.014623506 0.015503547 -395.13466 0 1468100 -395.13466 -395.13466 0.00030054606 0.00044484847 0.00020045549 0.00025633423 -395.13466 0 1468200 -395.13466 -395.13466 -1.5243598e-08 -5.0342673e-08 1.5179302e-09 3.0939505e-09 -395.13466 0 1468222 -395.13466 -395.13466 2.6786741e-08 2.9376959e-08 1.0797e-08 4.0186264e-08 -395.13466 0 Loop time of 0.723093 on 1 procs for 778 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 = -395.133594459 -395.13466425 -395.13466425 Force two-norm initial, final = 0.463623 8.23906e-11 Force max component initial, final = 0.365722 4.82511e-11 Final line search alpha, max atom move = 1 4.82511e-11 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61509 | 0.61509 | 0.61509 | 0.0 | 85.06 Neigh | 0.027744 | 0.027744 | 0.027744 | 0.0 | 3.84 Comm | 0.020543 | 0.020543 | 0.020543 | 0.0 | 2.84 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.10 Other | | 0.05886 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 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 : 1468222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468222 -395.10197 -395.10197 150.21618 243.49848 -49.199136 256.34921 -395.10197 0 1468300 -395.10334 -395.10334 -3.7782403 -16.264138 3.2645095 1.6649078 -395.10334 0 1468400 -395.10337 -395.10337 -1.3321457 -1.1577794 -1.5148716 -1.323786 -395.10337 0 1468500 -395.10337 -395.10337 0.13315803 0.107017 0.07825733 0.21419976 -395.10337 0 1468600 -395.10337 -395.10337 0.049807235 -0.28395258 -0.058270684 0.49164497 -395.10337 0 1468700 -395.10337 -395.10337 -0.027176824 -0.030471549 -0.023728954 -0.027329968 -395.10337 0 1468800 -395.10337 -395.10337 -9.2313491e-05 -0.00025457355 -0.00064746455 0.00062509762 -395.10337 0 1468900 -395.10337 -395.10337 2.2812617e-05 2.3402853e-05 1.5263186e-05 2.9771811e-05 -395.10337 0 1469000 -395.10337 -395.10337 3.0447776e-09 -4.6058243e-08 6.8312522e-08 -1.3119946e-08 -395.10337 0 1469100 -395.10337 -395.10337 7.7458226e-10 1.3303236e-09 3.0385731e-11 9.6303747e-10 -395.10337 0 1469139 -395.10337 -395.10337 2.1913502e-09 9.9099376e-10 6.1143702e-10 4.9716197e-09 -395.10337 0 Loop time of 0.853024 on 1 procs for 917 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 = -395.101968168 -395.103370072 -395.103370072 Force two-norm initial, final = 0.441101 6.22322e-12 Force max component initial, final = 0.307851 5.97064e-12 Final line search alpha, max atom move = 1 5.97064e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72889 | 0.72889 | 0.72889 | 0.0 | 85.45 Neigh | 0.028965 | 0.028965 | 0.028965 | 0.0 | 3.40 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 2.82 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.10 Other | | 0.07005 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1469139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469139 -395.06332 -395.06332 107.06594 107.10748 -30.619351 244.70969 -395.06332 0 1469200 -395.06463 -395.06463 0.086112958 -3.7305057 -0.80242332 4.7912679 -395.06463 0 1469300 -395.06467 -395.06467 2.1906513 4.2901197 0.82475732 1.4570768 -395.06467 0 1469400 -395.06467 -395.06467 -0.098024949 0.088474881 -0.15002232 -0.23252741 -395.06467 0 1469500 -395.06467 -395.06467 0.018488814 -0.1091206 0.16279505 0.0017919947 -395.06467 0 1469600 -395.06467 -395.06467 0.0010727169 -0.0058395368 0.00072626281 0.0083314246 -395.06467 0 1469700 -395.06467 -395.06467 0.00017785054 -0.0031337271 -0.0018722217 0.0055395004 -395.06467 0 1469785 -395.06467 -395.06467 -0.00082025663 -0.00080071607 -0.0036494011 0.0019893473 -395.06467 0 Loop time of 0.639089 on 1 procs for 646 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 = -395.063324228 -395.06466972 -395.06466972 Force two-norm initial, final = 0.340375 5.18678e-06 Force max component initial, final = 0.293953 4.38508e-06 Final line search alpha, max atom move = 1 4.38508e-06 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53271 | 0.53271 | 0.53271 | 0.0 | 83.35 Neigh | 0.036024 | 0.036024 | 0.036024 | 0.0 | 5.64 Comm | 0.018606 | 0.018606 | 0.018606 | 0.0 | 2.91 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.05097 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1469785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469785 -395.01638 -395.01638 31.917942 -105.71965 -10.863204 212.33668 -395.01638 0 1469800 -395.01744 -395.01744 20.135561 41.732072 18.892487 -0.217877 -395.01744 0 1469900 -395.01759 -395.01759 5.287884 4.5897136 4.3871292 6.8868091 -395.01759 0 1470000 -395.01761 -395.01761 0.07718931 0.13046749 -0.0067649825 0.10786542 -395.01761 0 1470100 -395.01761 -395.01761 0.029173268 0.046461296 0.006252968 0.034805541 -395.01761 0 1470194 -395.01761 -395.01761 0.018389173 0.023815137 -0.0003292854 0.031681667 -395.01761 0 Loop time of 0.422287 on 1 procs for 409 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 = -395.016379113 -395.017605541 -395.017605541 Force two-norm initial, final = 0.303868 4.8138e-05 Force max component initial, final = 0.255117 3.80582e-05 Final line search alpha, max atom move = 1 3.80582e-05 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35155 | 0.35155 | 0.35155 | 0.0 | 83.25 Neigh | 0.023705 | 0.023705 | 0.023705 | 0.0 | 5.61 Comm | 0.012149 | 0.012149 | 0.012149 | 0.0 | 2.88 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.10 Other | | 0.03441 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 55 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 : 1470194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470194 -394.96191 -394.96191 5.5417947 -239.15719 11.689164 244.09341 -394.96191 0 1470200 -394.96329 -394.96329 -76.850819 -63.112923 -76.250819 -91.188716 -394.96329 0 1470300 -394.96374 -394.96374 4.2150798 -3.7284332 11.09737 5.2763027 -394.96374 0 1470400 -394.96374 -394.96374 0.25563391 0.33716442 0.14043451 0.2893028 -394.96374 0 1470500 -394.96374 -394.96374 0.13976237 0.19259453 0.15118762 0.075504961 -394.96374 0 1470600 -394.96374 -394.96374 0.00098561434 -0.18090919 -0.0026325173 0.18649855 -394.96374 0 1470700 -394.96374 -394.96374 -0.017462427 -0.0026774005 -0.030861978 -0.018847902 -394.96374 0 1470800 -394.96374 -394.96374 -0.014095239 -0.017488136 -0.015185841 -0.0096117407 -394.96374 0 1470900 -394.96374 -394.96374 0.0018135096 0.0017426501 0.0014549132 0.0022429654 -394.96374 0 1471000 -394.96374 -394.96374 -0.00078468155 -0.0012852723 0.00038461773 -0.0014533901 -394.96374 0 1471100 -394.96374 -394.96374 -0.00052320074 -2.1406459e-05 -0.00075162684 -0.00079656891 -394.96374 0 1471200 -394.96374 -394.96374 -0.00017699396 -0.00010156138 -0.00018373482 -0.00024568569 -394.96374 0 1471300 -394.96374 -394.96374 -1.0840418e-05 -0.00011875171 6.0714304e-05 2.5516155e-05 -394.96374 0 1471400 -394.96374 -394.96374 -9.7277981e-08 -1.0999294e-07 -5.2351921e-08 -1.2948909e-07 -394.96374 0 1471500 -394.96374 -394.96374 -1.3962708e-08 -2.5468197e-08 -2.3071961e-08 6.6520346e-09 -394.96374 0 1471521 -394.96374 -394.96374 2.3194328e-08 2.9593641e-08 1.9382153e-08 2.0607189e-08 -394.96374 0 Loop time of 1.23473 on 1 procs for 1327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.961910816 -394.963739137 -394.963739137 Force two-norm initial, final = 0.428494 4.92838e-11 Force max component initial, final = 0.293304 3.55785e-11 Final line search alpha, max atom move = 1 3.55785e-11 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.073 | 1.073 | 1.073 | 0.0 | 86.90 Neigh | 0.024406 | 0.024406 | 0.024406 | 0.0 | 1.98 Comm | 0.033873 | 0.033873 | 0.033873 | 0.0 | 2.74 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0012803 | 0.0012803 | 0.0012803 | 0.0 | 0.10 Other | | 0.1019 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1471521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471521 -394.90666 -394.90666 73.518595 -157.67493 33.067025 345.16369 -394.90666 0 1471600 -394.90979 -394.90979 -4.8396383 -6.9875214 -1.5693435 -5.9620501 -394.90979 0 1471700 -394.90984 -394.90984 0.097705138 0.16727806 -0.16653298 0.29237033 -394.90984 0 1471800 -394.90984 -394.90984 0.45994331 1.2157206 -0.44873119 0.6128405 -394.90984 0 1471900 -394.90984 -394.90984 -0.10097715 -0.16464214 -0.019255446 -0.11903385 -394.90984 0 1472000 -394.90984 -394.90984 -0.01353041 0.0037941575 -0.019220376 -0.025165012 -394.90984 0 1472100 -394.90984 -394.90984 -0.003273438 -0.0016306624 -0.0037969891 -0.0043926624 -394.90984 0 1472200 -394.90984 -394.90984 -0.00014167946 -0.00018447346 -0.00011566309 -0.00012490182 -394.90984 0 1472300 -394.90984 -394.90984 1.1308585e-07 1.2757388e-07 9.4341172e-08 1.1734248e-07 -394.90984 0 1472400 -394.90984 -394.90984 -9.8921752e-10 -1.5056259e-09 -2.2525921e-09 7.9056542e-10 -394.90984 0 1472500 -394.90984 -394.90984 -2.4505125e-09 -7.8388175e-09 -6.0754472e-10 1.0948246e-09 -394.90984 0 1472600 -394.90984 -394.90984 -1.3578107e-09 -9.5431921e-10 -9.661565e-11 -3.0224973e-09 -394.90984 0 1472656 -394.90984 -394.90984 3.0746704e-11 1.5440795e-10 1.2172138e-10 -1.8388922e-10 -394.90984 0 Loop time of 1.09866 on 1 procs for 1135 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.90666431 -394.90984334 -394.90984334 Force two-norm initial, final = 0.484157 7.65129e-13 Force max component initial, final = 0.414792 2.20944e-13 Final line search alpha, max atom move = 1 2.20944e-13 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.945 | 0.945 | 0.945 | 0.0 | 86.01 Neigh | 0.031622 | 0.031622 | 0.031622 | 0.0 | 2.88 Comm | 0.030668 | 0.030668 | 0.030668 | 0.0 | 2.79 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.03 Modify | 0.001087 | 0.001087 | 0.001087 | 0.0 | 0.10 Other | | 0.08999 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 Neighbor list builds = 70 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472656 -394.932 -394.932 -77.916648 -50.473483 28.56465 -211.84111 -394.932 0 1472700 -394.93256 -394.93256 -6.5749751 1.7722017 2.2835023 -23.780629 -394.93256 0 1472800 -394.93259 -394.93259 2.7089535 1.2862345 3.5089693 3.3316568 -394.93259 0 1472900 -394.93259 -394.93259 -0.098850136 -0.12637437 -0.092331138 -0.077844902 -394.93259 0 1473000 -394.93259 -394.93259 -0.12065696 -0.1745028 0.054844823 -0.24231291 -394.93259 0 1473100 -394.93259 -394.93259 0.0072495174 0.00084892792 0.013308822 0.0075908026 -394.93259 0 1473182 -394.93259 -394.93259 0.0074703505 0.012593596 0.0013278838 0.0084895718 -394.93259 0 Loop time of 0.475953 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 = -394.93199607 -394.93259299 -394.93259299 Force two-norm initial, final = 0.26979 1.8571e-05 Force max component initial, final = 0.254638 1.51352e-05 Final line search alpha, max atom move = 1 1.51352e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40523 | 0.40523 | 0.40523 | 0.0 | 85.14 Neigh | 0.019815 | 0.019815 | 0.019815 | 0.0 | 4.16 Comm | 0.013464 | 0.013464 | 0.013464 | 0.0 | 2.83 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.09 Other | | 0.0369 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1473182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473182 -394.88206 -394.88206 106.55732 -50.173729 14.263675 355.582 -394.88206 0 1473200 -394.88465 -394.88465 -38.081552 -184.1687 56.27407 13.649975 -394.88465 0 1473300 -394.885 -394.885 -1.3698423 -0.93103193 -1.9572156 -1.2212793 -394.885 0 1473400 -394.88501 -394.88501 -0.58352975 -0.01378229 -0.54761756 -1.1891894 -394.88501 0 1473500 -394.88501 -394.88501 0.22733284 -0.075219581 0.53254632 0.22467178 -394.88501 0 1473600 -394.88501 -394.88501 -0.095608227 -0.12613431 -0.066152775 -0.094537595 -394.88501 0 1473700 -394.88501 -394.88501 -0.00088511089 -0.0025577493 0.0017693502 -0.0018669335 -394.88501 0 1473800 -394.88501 -394.88501 0.00075194537 0.0033555864 -0.0048949102 0.0037951599 -394.88501 0 1473900 -394.88501 -394.88501 -0.0011059496 -0.0012461413 -0.00090530538 -0.0011664021 -394.88501 0 1474000 -394.88501 -394.88501 -3.2110818e-07 -7.4584337e-07 -5.206455e-07 3.0316433e-07 -394.88501 0 1474026 -394.88501 -394.88501 -7.0216705e-07 -1.01079e-06 1.9082928e-07 -1.2865404e-06 -394.88501 0 Loop time of 0.829566 on 1 procs for 844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.882058013 -394.885008385 -394.885008385 Force two-norm initial, final = 0.4591 3.75628e-09 Force max component initial, final = 0.427347 1.54603e-09 Final line search alpha, max atom move = 1 1.54603e-09 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71159 | 0.71159 | 0.71159 | 0.0 | 85.78 Neigh | 0.026133 | 0.026133 | 0.026133 | 0.0 | 3.15 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 2.79 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.03 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.10 Other | | 0.06769 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1474026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474026 -394.83959 -394.83959 103.93149 -16.472228 5.9908333 322.27586 -394.83959 0 1474100 -394.84183 -394.84183 -3.6033012 -3.3927675 -0.93677879 -6.4803574 -394.84183 0 1474200 -394.84186 -394.84186 -0.18635975 -0.25257527 0.97975469 -1.2862587 -394.84186 0 1474300 -394.84186 -394.84186 0.33851706 0.45684476 0.28191823 0.27678821 -394.84186 0 1474400 -394.84186 -394.84186 -0.064338001 -0.056773827 0.0041179778 -0.14035815 -394.84186 0 1474500 -394.84186 -394.84186 -0.00090995402 -0.0020147887 0.0024917625 -0.0032068359 -394.84186 0 1474600 -394.84186 -394.84186 -0.003096137 0.0022199336 0.00043691767 -0.011945262 -394.84186 0 1474648 -394.84186 -394.84186 -0.00035670202 0.00019267896 0.0011077463 -0.0023705313 -394.84186 0 Loop time of 0.635623 on 1 procs for 622 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.839593802 -394.841862758 -394.841862758 Force two-norm initial, final = 0.411649 3.66877e-06 Force max component initial, final = 0.387421 2.84949e-06 Final line search alpha, max atom move = 1 2.84949e-06 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52972 | 0.52972 | 0.52972 | 0.0 | 83.34 Neigh | 0.035435 | 0.035435 | 0.035435 | 0.0 | 5.57 Comm | 0.018788 | 0.018788 | 0.018788 | 0.0 | 2.96 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.10 Other | | 0.05097 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 85 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 : 1474648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474648 -394.80126 -394.80126 110.49901 6.671683 -0.31539397 325.14073 -394.80126 0 1474700 -394.80318 -394.80318 15.384573 -6.7495931 17.832444 35.07087 -394.80318 0 1474800 -394.80327 -394.80327 3.1273202 4.5290085 2.3232528 2.5296992 -394.80327 0 1474900 -394.80327 -394.80327 0.0095797 -0.27131009 0.43948458 -0.13943539 -394.80327 0 1475000 -394.80327 -394.80327 -0.020414588 -0.077408804 0.063498015 -0.047332975 -394.80327 0 1475100 -394.80327 -394.80327 -0.0061057092 0.0036006094 -0.0040339706 -0.017883767 -394.80327 0 1475200 -394.80327 -394.80327 -2.9815567e-05 3.9278441e-05 -0.00016189528 3.317014e-05 -394.80327 0 1475300 -394.80327 -394.80327 -0.00018873133 -0.00054417742 0.00017526874 -0.00019728533 -394.80327 0 1475382 -394.80327 -394.80327 -8.2592411e-08 -7.0475455e-07 -1.1566361e-06 1.6136134e-06 -394.80327 0 Loop time of 0.729284 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.801257038 -394.803270751 -394.803270751 Force two-norm initial, final = 0.41109 1.60163e-08 Force max component initial, final = 0.390956 3.41775e-09 Final line search alpha, max atom move = 1 3.41775e-09 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61207 | 0.61207 | 0.61207 | 0.0 | 83.93 Neigh | 0.037044 | 0.037044 | 0.037044 | 0.0 | 5.08 Comm | 0.020654 | 0.020654 | 0.020654 | 0.0 | 2.83 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.10 Other | | 0.05866 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1475382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475382 -394.76858 -394.76858 118.87797 30.497958 -5.722973 331.85891 -394.76858 0 1475400 -394.77013 -394.77013 33.437161 0.72274195 91.601809 7.9869317 -394.77013 0 1475500 -394.77036 -394.77036 1.3627386 3.8060652 -3.2108173 3.4929678 -394.77036 0 1475600 -394.77037 -394.77037 -0.18269757 -0.39080834 -0.12576753 -0.031516838 -394.77037 0 1475700 -394.77037 -394.77037 -0.0034562791 -0.041518345 -0.056060377 0.087209884 -394.77037 0 1475800 -394.77037 -394.77037 0.05756298 0.33593662 -0.092317503 -0.070930173 -394.77037 0 1475900 -394.77037 -394.77037 0.004281759 0.00054516571 0.010605065 0.0016950462 -394.77037 0 1476000 -394.77037 -394.77037 -2.2246818e-06 -3.3316652e-06 -2.5348129e-06 -8.075673e-07 -394.77037 0 1476100 -394.77037 -394.77037 5.7882184e-07 9.3561418e-07 7.7258218e-07 2.8269163e-08 -394.77037 0 1476125 -394.77037 -394.77037 8.8822388e-08 1.1566832e-07 6.994323e-08 8.085561e-08 -394.77037 0 Loop time of 0.722256 on 1 procs for 743 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 = -394.768575896 -394.770374451 -394.770374451 Force two-norm initial, final = 0.417166 1.94624e-10 Force max component initial, final = 0.399128 1.39153e-10 Final line search alpha, max atom move = 1 1.39153e-10 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61448 | 0.61448 | 0.61448 | 0.0 | 85.08 Neigh | 0.027644 | 0.027644 | 0.027644 | 0.0 | 3.83 Comm | 0.020111 | 0.020111 | 0.020111 | 0.0 | 2.78 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.02 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.11 Other | | 0.05908 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 64 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 : 1476125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476125 -394.74277 -394.74277 123.72438 61.454008 -8.7419924 318.46114 -394.74277 0 1476200 -394.7442 -394.7442 -1.8264929 -1.679891 -2.2424467 -1.5571411 -394.7442 0 1476300 -394.74423 -394.74423 -2.4249633 -1.8337119 -3.2001892 -2.2409889 -394.74423 0 1476400 -394.74423 -394.74423 -0.11426317 -0.025055386 -0.26756876 -0.050165346 -394.74423 0 1476500 -394.74423 -394.74423 -0.011119017 -0.0028783865 -0.011219202 -0.019259463 -394.74423 0 1476600 -394.74423 -394.74423 -0.0023679647 -0.016374904 0.018007571 -0.0087365613 -394.74423 0 1476700 -394.74423 -394.74423 -0.00051893937 -0.00054719294 -0.00052513986 -0.00048448532 -394.74423 0 1476800 -394.74423 -394.74423 1.651512e-05 1.0906499e-05 1.784679e-05 2.079207e-05 -394.74423 0 1476900 -394.74423 -394.74423 -1.9833958e-08 -1.2223541e-08 -3.0154364e-08 -1.7123969e-08 -394.74423 0 1477000 -394.74423 -394.74423 -3.287623e-09 -4.9146727e-09 4.65877e-09 -9.6069664e-09 -394.74423 0 1477100 -394.74423 -394.74423 -3.662853e-09 -7.405809e-09 -2.0173911e-09 -1.5653588e-09 -394.74423 0 Loop time of 0.918153 on 1 procs for 975 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 = -394.74277374 -394.744228925 -394.744228925 Force two-norm initial, final = 0.402835 1.07382e-11 Force max component initial, final = 0.383107 8.91112e-12 Final line search alpha, max atom move = 1 8.91112e-12 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79383 | 0.79383 | 0.79383 | 0.0 | 86.46 Neigh | 0.024072 | 0.024072 | 0.024072 | 0.0 | 2.62 Comm | 0.024715 | 0.024715 | 0.024715 | 0.0 | 2.69 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.02 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.10 Other | | 0.07446 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1477100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477100 -394.72426 -394.72426 118.31714 86.731144 -9.279484 277.49976 -394.72426 0 1477200 -394.72525 -394.72525 -3.9268243 -6.2257796 1.2343369 -6.7890303 -394.72525 0 1477300 -394.72525 -394.72525 -0.35716334 -0.66079832 -0.37302595 -0.037665753 -394.72525 0 1477400 -394.72525 -394.72525 0.039013805 -0.00031905097 0.099957291 0.017403175 -394.72525 0 1477500 -394.72525 -394.72525 0.023418567 0.05947434 0.0012951407 0.009486219 -394.72525 0 1477600 -394.72525 -394.72525 0.002073502 0.0010253191 0.0027330789 0.002462108 -394.72525 0 1477700 -394.72525 -394.72525 0.00072888825 -0.0005751142 0.0015296344 0.0012321445 -394.72525 0 1477800 -394.72525 -394.72525 1.0112785e-05 1.6234208e-05 5.5482378e-06 8.5559105e-06 -394.72525 0 1477900 -394.72525 -394.72525 3.7787847e-08 1.2507637e-08 6.1009251e-08 3.9846653e-08 -394.72525 0 1477901 -394.72525 -394.72525 -2.1777251e-08 -6.2108642e-08 2.7101293e-08 -3.0324403e-08 -394.72525 0 Loop time of 0.780834 on 1 procs for 801 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 = -394.724263437 -394.725252213 -394.725252213 Force two-norm initial, final = 0.358628 9.02443e-11 Force max component initial, final = 0.333911 7.47463e-11 Final line search alpha, max atom move = 1 7.47463e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66688 | 0.66688 | 0.66688 | 0.0 | 85.41 Neigh | 0.028074 | 0.028074 | 0.028074 | 0.0 | 3.60 Comm | 0.021833 | 0.021833 | 0.021833 | 0.0 | 2.80 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.10 Other | | 0.0631 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 66 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 : 1477901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477901 -394.71293 -394.71293 95.337851 89.074687 -8.9285318 205.8674 -394.71293 0 1478000 -394.71341 -394.71341 -1.2992325 -15.122371 6.7803662 4.4443074 -394.71341 0 1478100 -394.71341 -394.71341 0.52160627 0.14853382 -0.095788121 1.5120731 -394.71341 0 1478200 -394.71341 -394.71341 -0.33294529 -0.3774267 -0.048417086 -0.57299209 -394.71341 0 1478300 -394.71341 -394.71341 -0.037789781 0.022586014 -0.070286829 -0.065668528 -394.71341 0 1478400 -394.71341 -394.71341 -0.01761515 0.0028241292 -0.027475281 -0.0281943 -394.71341 0 1478500 -394.71341 -394.71341 -0.021197377 -0.042819189 -0.0074527326 -0.013320208 -394.71341 0 1478600 -394.71341 -394.71341 -0.03214976 0.012321727 -0.067661337 -0.041109671 -394.71341 0 1478700 -394.71341 -394.71341 -0.0027133125 0.00087246057 -0.0060129954 -0.0029994027 -394.71341 0 1478800 -394.71341 -394.71341 -0.0010423698 0.00092493264 -0.0021342194 -0.0019178228 -394.71341 0 1478900 -394.71341 -394.71341 -6.5790125e-05 -0.0001091221 -1.4378628e-05 -7.3869646e-05 -394.71341 0 1479000 -394.71341 -394.71341 1.7203838e-05 1.0151562e-05 4.8092867e-06 3.6650667e-05 -394.71341 0 1479100 -394.71341 -394.71341 2.2865403e-08 2.6424148e-08 3.6741322e-08 5.4307383e-09 -394.71341 0 1479187 -394.71341 -394.71341 -6.4465032e-10 -1.8704911e-09 -2.9687426e-10 2.3341442e-10 -394.71341 0 Loop time of 1.2122 on 1 procs for 1286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.712926754 -394.713413463 -394.713413463 Force two-norm initial, final = 0.275023 3.29895e-12 Force max component initial, final = 0.247772 2.25145e-12 Final line search alpha, max atom move = 1 2.25145e-12 Iterations, force evaluations = 1286 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 86.94 Neigh | 0.025453 | 0.025453 | 0.025453 | 0.0 | 2.10 Comm | 0.032746 | 0.032746 | 0.032746 | 0.0 | 2.70 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.02 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.10 Other | | 0.09869 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1479187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479187 -394.70827 -394.70827 48.728082 54.785347 -12.11243 103.51133 -394.70827 0 1479200 -394.70835 -394.70835 -5.3478254 -8.4824411 -3.7164103 -3.8446249 -394.70835 0 1479300 -394.70837 -394.70837 1.2427238 3.0727535 0.19171776 0.46370027 -394.70837 0 1479400 -394.70838 -394.70838 0.19333554 0.08462177 0.3617273 0.13365754 -394.70838 0 1479500 -394.70838 -394.70838 0.31199396 0.1553915 0.23993372 0.54065665 -394.70838 0 1479600 -394.70838 -394.70838 -0.088357301 0.11026778 -0.2053407 -0.16999898 -394.70838 0 1479700 -394.70838 -394.70838 -0.11903088 -0.020203999 -0.34513175 0.008243126 -394.70838 0 1479800 -394.70838 -394.70838 -0.088388371 -0.18801456 -0.1378128 0.060662242 -394.70838 0 1479900 -394.70838 -394.70838 -0.076959919 -0.34703204 -0.23494608 0.35109836 -394.70838 0 1480000 -394.70838 -394.70838 0.0044265691 0.0083670189 0.0093458518 -0.0044331634 -394.70838 0 1480100 -394.70838 -394.70838 -0.0040921519 -0.011331891 -0.0010785505 0.00013398613 -394.70838 0 1480200 -394.70838 -394.70838 -0.0014226624 0.0011354971 -0.0033362818 -0.0020672025 -394.70838 0 1480300 -394.70838 -394.70838 -1.8174071e-06 -0.00014776046 7.6260325e-05 6.6047917e-05 -394.70838 0 1480400 -394.70838 -394.70838 6.4171891e-08 9.9302417e-08 1.9422556e-08 7.3790698e-08 -394.70838 0 1480500 -394.70838 -394.70838 -1.4303623e-09 9.1193832e-09 -4.1626206e-09 -9.2478495e-09 -394.70838 0 1480518 -394.70838 -394.70838 -2.2433499e-09 -4.8734527e-09 -9.9782125e-11 -1.7568148e-09 -394.70838 0 Loop time of 1.24173 on 1 procs for 1331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708268142 -394.708375619 -394.708375619 Force two-norm initial, final = 0.143344 6.3145e-12 Force max component initial, final = 0.124603 5.86668e-12 Final line search alpha, max atom move = 1 5.86668e-12 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0929 | 1.0929 | 1.0929 | 0.0 | 88.02 Neigh | 0.012593 | 0.012593 | 0.012593 | 0.0 | 1.01 Comm | 0.032698 | 0.032698 | 0.032698 | 0.0 | 2.63 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.00124 | 0.00124 | 0.00124 | 0.0 | 0.10 Other | | 0.102 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 1480518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480518 -394.70985 -394.70985 -7.4066498 1.4146218 -16.572983 -7.0615882 -394.70985 0 1480600 -394.70988 -394.70988 3.2765347 4.9522785 1.0226578 3.8546677 -394.70988 0 1480700 -394.70988 -394.70988 0.45645989 1.2441617 -0.48326272 0.60848073 -394.70988 0 1480800 -394.70988 -394.70988 0.51233712 0.059050977 0.26053667 1.2174237 -394.70988 0 1480900 -394.70988 -394.70988 -0.82559593 -0.33203172 -1.2799408 -0.86481526 -394.70988 0 1481000 -394.70988 -394.70988 -0.093396498 -0.05891991 -0.11084949 -0.1104201 -394.70988 0 1481100 -394.70988 -394.70988 0.14889825 0.21046553 0.13438085 0.10184837 -394.70988 0 1481200 -394.70988 -394.70988 0.055287722 -0.012238379 0.12611416 0.051987384 -394.70988 0 1481300 -394.70988 -394.70988 -0.0086093121 -0.011746497 -0.0081960218 -0.0058854174 -394.70988 0 1481400 -394.70988 -394.70988 -0.0041086087 -0.0046507098 -0.0034248155 -0.0042503008 -394.70988 0 1481500 -394.70988 -394.70988 -0.00015066846 -0.0015731351 -0.0011656484 0.0022867781 -394.70988 0 1481600 -394.70988 -394.70988 0.0030942745 7.9759297e-05 0.0040870684 0.0051159957 -394.70988 0 1481685 -394.70988 -394.70988 -6.5468875e-07 -4.7081844e-06 -2.428383e-06 5.1725012e-06 -394.70988 0 Loop time of 1.10963 on 1 procs for 1167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.709849837 -394.709884484 -394.709884484 Force two-norm initial, final = 0.0277664 1.75436e-08 Force max component initial, final = 0.0199516 6.22686e-09 Final line search alpha, max atom move = 1 6.22686e-09 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98326 | 0.98326 | 0.98326 | 0.0 | 88.61 Neigh | 0.0029175 | 0.0029175 | 0.0029175 | 0.0 | 0.26 Comm | 0.02928 | 0.02928 | 0.02928 | 0.0 | 2.64 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.02 Modify | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 0.10 Other | | 0.09284 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1481685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481685 -394.71796 -394.71796 -48.511184 -30.844685 -12.176207 -102.51266 -394.71796 0 1481700 -394.71819 -394.71819 7.1766492 5.6467111 3.8428701 12.040366 -394.71819 0 1481800 -394.71823 -394.71823 -0.4429864 -1.4811002 0.41468093 -0.26253994 -394.71823 0 1481900 -394.71823 -394.71823 -0.32043243 -0.86237556 0.26454842 -0.36347014 -394.71823 0 1482000 -394.71823 -394.71823 -0.10422479 -0.0093599557 -0.15876615 -0.14454826 -394.71823 0 1482100 -394.71823 -394.71823 -0.025603098 -0.060170343 0.00092965359 -0.017568606 -394.71823 0 1482200 -394.71823 -394.71823 -0.10379318 -0.15847347 -0.001270467 -0.15163559 -394.71823 0 1482300 -394.71823 -394.71823 -0.028096489 -0.048040265 0.012117612 -0.048366813 -394.71823 0 1482400 -394.71823 -394.71823 0.04388251 0.036148857 0.025026054 0.070472618 -394.71823 0 1482500 -394.71823 -394.71823 -0.0086678297 -0.0066730133 -0.010119996 -0.0092104795 -394.71823 0 1482600 -394.71823 -394.71823 0.022448198 0.023065991 0.026706918 0.017571684 -394.71823 0 1482615 -394.71823 -394.71823 -0.0013430114 -0.0095389754 0.0055590354 -4.9094376e-05 -394.71823 0 Loop time of 0.86452 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 = -394.717960482 -394.718233406 -394.718233406 Force two-norm initial, final = 0.136977 1.49312e-05 Force max component initial, final = 0.123409 1.14824e-05 Final line search alpha, max atom move = 1 1.14824e-05 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75815 | 0.75815 | 0.75815 | 0.0 | 87.70 Neigh | 0.012494 | 0.012494 | 0.012494 | 0.0 | 1.45 Comm | 0.022684 | 0.022684 | 0.022684 | 0.0 | 2.62 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.07013 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1482615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482615 -394.73341 -394.73341 -74.298692 -37.525666 -2.5714898 -182.79892 -394.73341 0 1482700 -394.73411 -394.73411 -8.2196873 0.057131405 -12.415773 -12.30042 -394.73411 0 1482800 -394.73412 -394.73412 1.3408513 2.4269391 1.2601816 0.33543331 -394.73412 0 1482900 -394.73412 -394.73412 0.44616554 0.41279026 0.7082383 0.21746806 -394.73412 0 1483000 -394.73412 -394.73412 -0.13964508 0.034840128 -0.15106839 -0.30270697 -394.73412 0 1483100 -394.73412 -394.73412 0.0071437249 0.002920542 0.016240547 0.002270086 -394.73412 0 1483200 -394.73412 -394.73412 -0.0045208878 -0.0016321177 -0.0069886155 -0.0049419304 -394.73412 0 1483300 -394.73412 -394.73412 -0.00081380125 -0.00048122087 -0.0011577359 -0.00080244696 -394.73412 0 1483400 -394.73412 -394.73412 -3.877515e-07 1.5253172e-06 -7.7031272e-06 5.0145555e-06 -394.73412 0 1483500 -394.73412 -394.73412 2.2186316e-10 1.1964843e-09 6.345069e-10 -1.1654017e-09 -394.73412 0 1483501 -394.73412 -394.73412 -4.663746e-08 -3.3150316e-08 -6.1288122e-08 -4.5473942e-08 -394.73412 0 Loop time of 0.85787 on 1 procs for 886 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 = -394.733413026 -394.73412239 -394.73412239 Force two-norm initial, final = 0.234806 1.00291e-10 Force max component initial, final = 0.220036 7.37572e-11 Final line search alpha, max atom move = 1 7.37572e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73813 | 0.73813 | 0.73813 | 0.0 | 86.04 Neigh | 0.026606 | 0.026606 | 0.026606 | 0.0 | 3.10 Comm | 0.023248 | 0.023248 | 0.023248 | 0.0 | 2.71 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.02 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.10 Other | | 0.06887 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1483501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483501 -394.75723 -394.75723 -92.558918 -30.117966 4.1513476 -251.71014 -394.75723 0 1483600 -394.75847 -394.75847 -10.408232 4.132964 -13.491228 -21.866433 -394.75847 0 1483700 -394.75848 -394.75848 0.44409584 0.30618691 0.90191251 0.12418809 -394.75848 0 1483800 -394.75848 -394.75848 0.37104691 0.049763154 0.94091429 0.12246329 -394.75848 0 1483900 -394.75848 -394.75848 -0.42596472 0.0042593517 -0.27984715 -1.0023064 -394.75848 0 1484000 -394.75848 -394.75848 -0.10751336 -0.016932126 -0.24466721 -0.060940743 -394.75848 0 1484100 -394.75848 -394.75848 -0.36458783 -0.67743689 -0.015699128 -0.40062749 -394.75848 0 1484200 -394.75848 -394.75848 -0.024042539 -0.040290096 0.0084936169 -0.040331139 -394.75848 0 1484300 -394.75848 -394.75848 -0.0021936716 -0.0030974087 -0.0072944351 0.003810829 -394.75848 0 1484400 -394.75848 -394.75848 -0.00013994683 3.9492038e-06 -0.00048748902 6.3699325e-05 -394.75848 0 1484500 -394.75848 -394.75848 -8.0778908e-05 1.3846028e-05 -9.4971554e-05 -0.0001612112 -394.75848 0 1484600 -394.75848 -394.75848 -6.0096861e-08 -1.7038042e-06 4.2613322e-07 1.0973804e-06 -394.75848 0 1484700 -394.75848 -394.75848 -2.3454379e-08 -1.2494249e-09 -1.6075309e-08 -5.3038403e-08 -394.75848 0 1484745 -394.75848 -394.75848 -1.1399103e-08 -2.7891112e-09 -2.0185099e-08 -1.12231e-08 -394.75848 0 Loop time of 1.19577 on 1 procs for 1244 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.757228818 -394.758479384 -394.758479384 Force two-norm initial, final = 0.317865 2.83817e-11 Force max component initial, final = 0.302933 2.4286e-11 Final line search alpha, max atom move = 1 2.4286e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0345 | 1.0345 | 1.0345 | 0.0 | 86.51 Neigh | 0.030528 | 0.030528 | 0.030528 | 0.0 | 2.55 Comm | 0.032214 | 0.032214 | 0.032214 | 0.0 | 2.69 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0011454 | 0.0011454 | 0.0011454 | 0.0 | 0.10 Other | | 0.09711 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1484745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484745 -394.7903 -394.7903 -111.3573 -24.167946 2.467285 -312.37122 -394.7903 0 1484800 -394.79208 -394.79208 -9.5102584 -27.267686 -3.582075 2.3189858 -394.79208 0 1484900 -394.79213 -394.79213 0.72181262 0.92205059 0.9251484 0.31823885 -394.79213 0 1485000 -394.79213 -394.79213 0.033778865 0.048531035 0.00050491102 0.052300649 -394.79213 0 1485100 -394.79213 -394.79213 0.0017946618 -0.0069254831 0.030199383 -0.017889915 -394.79213 0 1485200 -394.79213 -394.79213 -0.009498009 -0.030174033 -0.049301201 0.050981206 -394.79213 0 1485300 -394.79213 -394.79213 -0.007845879 -0.010226218 -0.018417938 0.0051065194 -394.79213 0 1485400 -394.79213 -394.79213 -0.00092386748 0.0035542581 0.002686032 -0.0090118925 -394.79213 0 1485500 -394.79213 -394.79213 0.00096230014 0.00048841495 0.0030413617 -0.00064287618 -394.79213 0 1485600 -394.79213 -394.79213 -1.3967138e-06 -7.3958557e-06 1.3473596e-05 -1.0267882e-05 -394.79213 0 1485700 -394.79213 -394.79213 4.0551476e-07 4.8952563e-07 3.2102068e-07 4.0599796e-07 -394.79213 0 1485800 -394.79213 -394.79213 8.608596e-09 3.0622305e-08 6.4483952e-09 -1.1244912e-08 -394.79213 0 1485807 -394.79213 -394.79213 -2.058099e-09 -1.5868373e-09 -2.0774916e-09 -2.509968e-09 -394.79213 0 Loop time of 1.03461 on 1 procs for 1062 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 = -394.790299591 -394.792130766 -394.792130766 Force two-norm initial, final = 0.391803 5.21322e-12 Force max component initial, final = 0.375855 3.02031e-12 Final line search alpha, max atom move = 1 3.02031e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90182 | 0.90182 | 0.90182 | 0.0 | 87.17 Neigh | 0.019252 | 0.019252 | 0.019252 | 0.0 | 1.86 Comm | 0.027512 | 0.027512 | 0.027512 | 0.0 | 2.66 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.02 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.10 Other | | 0.08482 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 44 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 : 1485807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485807 -394.83306 -394.83306 -131.66893 -21.444664 -7.3659713 -366.19616 -394.83306 0 1485900 -394.83544 -394.83544 -1.9684493 -8.191435 2.3175561 -0.031469106 -394.83544 0 1486000 -394.83547 -394.83547 0.094902086 0.24928885 -0.86271245 0.89812985 -394.83547 0 1486100 -394.83547 -394.83547 -0.051671585 -0.0022806123 -0.085381718 -0.067352426 -394.83547 0 1486200 -394.83547 -394.83547 0.10081449 0.11461259 0.058034252 0.12979662 -394.83547 0 1486300 -394.83547 -394.83547 -0.0099430618 -0.0054357199 -0.017261638 -0.0071318272 -394.83547 0 1486400 -394.83547 -394.83547 0.010046145 0.0098077099 0.0028416271 0.017489098 -394.83547 0 1486500 -394.83547 -394.83547 0.00058192816 0.0038476369 -0.0027128369 0.00061098445 -394.83547 0 1486600 -394.83547 -394.83547 0.0007694705 0.00041391827 0.001223325 0.00067116823 -394.83547 0 1486700 -394.83547 -394.83547 5.2531223e-05 6.4202155e-05 4.3556598e-05 4.9834916e-05 -394.83547 0 1486800 -394.83547 -394.83547 2.3950385e-08 6.3984741e-08 -1.1028316e-07 1.1814958e-07 -394.83547 0 1486900 -394.83547 -394.83547 -3.6930625e-09 -4.5886352e-09 -3.6873123e-09 -2.80324e-09 -394.83547 0 1486908 -394.83547 -394.83547 7.0571829e-10 2.1993456e-09 1.5592263e-09 -1.6414171e-09 -394.83547 0 Loop time of 1.06753 on 1 procs for 1101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.833063314 -394.83547313 -394.83547313 Force two-norm initial, final = 0.457831 4.13297e-12 Force max component initial, final = 0.440503 2.64471e-12 Final line search alpha, max atom move = 1 2.64471e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91997 | 0.91997 | 0.91997 | 0.0 | 86.18 Neigh | 0.031422 | 0.031422 | 0.031422 | 0.0 | 2.94 Comm | 0.029458 | 0.029458 | 0.029458 | 0.0 | 2.76 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.0010378 | 0.0010378 | 0.0010378 | 0.0 | 0.10 Other | | 0.08543 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 79 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 : 1486908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486908 -394.88567 -394.88567 -146.87098 -6.0887663 -19.849988 -414.67419 -394.88567 0 1487000 -394.88868 -394.88868 -7.5604033 -5.8964528 -4.5760251 -12.208732 -394.88868 0 1487100 -394.88871 -394.88871 5.3376818 10.6552 7.567106 -2.2092606 -394.88871 0 1487200 -394.88871 -394.88871 -0.022740303 -0.059280304 0.028471035 -0.03741164 -394.88871 0 1487300 -394.88871 -394.88871 0.010118598 -0.0068658032 0.013857093 0.023364505 -394.88871 0 1487400 -394.88871 -394.88871 0.00032661782 -0.00032235185 0.0003682895 0.00093391581 -394.88871 0 1487456 -394.88871 -394.88871 0.00017032764 0.00028433864 0.000102933 0.00012371128 -394.88871 0 Loop time of 0.565879 on 1 procs for 548 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.885674726 -394.888705723 -394.888705723 Force two-norm initial, final = 0.517369 3.93362e-07 Force max component initial, final = 0.498665 3.41787e-07 Final line search alpha, max atom move = 1 3.41787e-07 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46836 | 0.46836 | 0.46836 | 0.0 | 82.77 Neigh | 0.036389 | 0.036389 | 0.036389 | 0.0 | 6.43 Comm | 0.016078 | 0.016078 | 0.016078 | 0.0 | 2.84 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.02 Modify | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.10 Other | | 0.04439 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1487456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487456 -394.94841 -394.94841 -155.66235 32.282599 -30.638385 -468.63126 -394.94841 0 1487500 -394.95212 -394.95212 -31.509739 -24.224228 -25.616371 -44.688617 -394.95212 0 1487600 -394.95238 -394.95238 2.2053171 7.1129558 -8.4258574 7.9288528 -394.95238 0 1487700 -394.95239 -394.95239 -0.45280755 -0.60536846 0.00082654402 -0.75388074 -394.95239 0 1487800 -394.95239 -394.95239 -0.1019184 -0.016807295 0.031045798 -0.3199937 -394.95239 0 1487900 -394.95239 -394.95239 0.039802901 -0.098551766 0.24870534 -0.030744868 -394.95239 0 1488000 -394.95239 -394.95239 0.00075073571 0.00051833437 0.0060071245 -0.0042732517 -394.95239 0 1488100 -394.95239 -394.95239 0.0062885389 0.0065105195 0.0078940863 0.004461011 -394.95239 0 1488200 -394.95239 -394.95239 -6.8045309e-06 -0.00061857237 0.00018063053 0.00041752825 -394.95239 0 1488300 -394.95239 -394.95239 -9.4815575e-08 2.2702215e-07 8.9463899e-07 -1.4061079e-06 -394.95239 0 1488400 -394.95239 -394.95239 9.3672358e-09 1.1346731e-08 8.0210072e-10 1.5952876e-08 -394.95239 0 1488500 -394.95239 -394.95239 7.6090382e-09 9.0006198e-09 4.7021942e-09 9.1243005e-09 -394.95239 0 1488524 -394.95239 -394.95239 -5.1154741e-10 -8.8223277e-10 -7.8944497e-10 1.3703552e-10 -394.95239 0 Loop time of 1.05072 on 1 procs for 1068 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.948413895 -394.952387848 -394.952387848 Force two-norm initial, final = 0.586431 2.05279e-12 Force max component initial, final = 0.56336 1.06001e-12 Final line search alpha, max atom move = 1 1.06001e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88635 | 0.88635 | 0.88635 | 0.0 | 84.36 Neigh | 0.050978 | 0.050978 | 0.050978 | 0.0 | 4.85 Comm | 0.02954 | 0.02954 | 0.02954 | 0.0 | 2.81 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.02 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.10 Other | | 0.08262 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 115 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 : 1488524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488524 -395.0208 -395.0208 -109.65321 145.76572 -24.58835 -450.13699 -395.0208 0 1488600 -395.02411 -395.02411 3.1838563 7.4758775 2.6758736 -0.60018231 -395.02411 0 1488700 -395.02418 -395.02418 -0.9486769 -3.6429459 1.5164236 -0.71950834 -395.02418 0 1488800 -395.02418 -395.02418 0.15892424 -0.043949608 0.39317007 0.12755226 -395.02418 0 1488900 -395.02418 -395.02418 0.080311664 -0.017965715 -0.34463442 0.60353513 -395.02418 0 1489000 -395.02418 -395.02418 -0.05066239 -0.016258337 -0.039850786 -0.095878046 -395.02418 0 1489100 -395.02418 -395.02418 -0.0062438653 -0.0083140065 6.6647007e-05 -0.010484236 -395.02418 0 1489200 -395.02418 -395.02418 -0.015878328 -0.020872235 -0.00997132 -0.016791429 -395.02418 0 1489300 -395.02418 -395.02418 0.0007767821 0.003891834 -0.0034759005 0.0019144128 -395.02418 0 1489400 -395.02418 -395.02418 0.00032012537 0.0015124906 -0.0026285681 0.0020764536 -395.02418 0 1489500 -395.02418 -395.02418 -5.1588079e-05 -2.9628e-05 -0.0002956929 0.00017055667 -395.02418 0 1489600 -395.02418 -395.02418 -6.2000606e-05 -4.8326527e-05 -7.5159497e-05 -6.2515796e-05 -395.02418 0 1489700 -395.02418 -395.02418 -6.4380182e-07 -6.8459482e-07 -5.1442336e-07 -7.3238728e-07 -395.02418 0 1489800 -395.02418 -395.02418 -4.6501466e-09 -3.2385556e-09 -4.9730644e-09 -5.7388199e-09 -395.02418 0 1489857 -395.02418 -395.02418 -6.4522821e-10 -3.3451016e-10 -2.4987089e-10 -1.3513036e-09 -395.02418 0 Loop time of 1.26235 on 1 procs for 1333 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.02079606 -395.024182628 -395.024182628 Force two-norm initial, final = 0.588939 2.48853e-12 Force max component initial, final = 0.540926 1.62431e-12 Final line search alpha, max atom move = 1 1.62431e-12 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0964 | 1.0964 | 1.0964 | 0.0 | 86.86 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 2.29 Comm | 0.033894 | 0.033894 | 0.033894 | 0.0 | 2.68 Output | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.02 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.10 Other | | 0.1017 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1489857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489857 -395.09189 -395.09189 -28.964651 223.89058 7.9822572 -318.76679 -395.09189 0 1489900 -395.0934 -395.0934 -7.1034095 -3.8107981 -25.13054 7.6311098 -395.0934 0 1490000 -395.09348 -395.09348 1.3999031 1.7141955 1.7845334 0.70098035 -395.09348 0 1490100 -395.09348 -395.09348 0.63729245 1.1516847 -0.23425254 0.99444517 -395.09348 0 1490200 -395.09348 -395.09348 0.55962811 1.2950554 0.51578632 -0.13195738 -395.09348 0 1490300 -395.09349 -395.09349 0.025932028 0.021175166 0.045640489 0.010980428 -395.09349 0 1490400 -395.09349 -395.09349 -0.032098594 -0.014168403 -0.031807049 -0.050320329 -395.09349 0 1490500 -395.09349 -395.09349 -0.038971755 -0.045510356 -0.046268047 -0.025136863 -395.09349 0 1490600 -395.09349 -395.09349 0.0061505318 0.0081743936 0.0010265031 0.0092506986 -395.09349 0 1490700 -395.09349 -395.09349 0.038830285 0.0023709972 0.099962036 0.014157823 -395.09349 0 1490800 -395.09349 -395.09349 0.0097169212 0.019797353 0.00078259195 0.0085708185 -395.09349 0 1490900 -395.09349 -395.09349 0.0047085471 0.0095407685 0.0023680524 0.0022168205 -395.09349 0 1491000 -395.09349 -395.09349 0.00018006654 0.00016680922 0.00014564519 0.0002277452 -395.09349 0 1491100 -395.09349 -395.09349 -4.2261431e-06 -1.4477511e-05 -1.0096135e-05 1.1895217e-05 -395.09349 0 1491106 -395.09349 -395.09349 -2.7303772e-06 -2.9311241e-06 -2.1891091e-06 -3.0708982e-06 -395.09349 0 Loop time of 1.22468 on 1 procs for 1249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.091890531 -395.093485382 -395.093485382 Force two-norm initial, final = 0.480406 6.58881e-09 Force max component initial, final = 0.382968 3.6907e-09 Final line search alpha, max atom move = 1 3.6907e-09 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0604 | 1.0604 | 1.0604 | 0.0 | 86.59 Neigh | 0.030708 | 0.030708 | 0.030708 | 0.0 | 2.51 Comm | 0.033223 | 0.033223 | 0.033223 | 0.0 | 2.71 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.03 Modify | 0.0011775 | 0.0011775 | 0.0011775 | 0.0 | 0.10 Other | | 0.09886 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1491106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491106 -395.15306 -395.15306 -54.416101 85.218098 33.179731 -281.64613 -395.15306 0 1491200 -395.15427 -395.15427 -3.8939803 -5.137078 1.5182651 -8.0631281 -395.15427 0 1491300 -395.15427 -395.15427 0.35673091 0.68550712 0.50880245 -0.12411683 -395.15427 0 1491400 -395.15427 -395.15427 -0.083283131 -0.032700241 -0.096387274 -0.12076188 -395.15427 0 1491500 -395.15427 -395.15427 0.059141704 0.060037438 0.061913831 0.055473841 -395.15427 0 1491600 -395.15427 -395.15427 0.0045910532 0.0064906987 0.011376469 -0.0040940081 -395.15427 0 1491700 -395.15427 -395.15427 0.033244782 0.072842696 0.0091471815 0.017744469 -395.15427 0 1491800 -395.15427 -395.15427 0.025796047 0.013266445 0.031704676 0.03241702 -395.15427 0 1491900 -395.15427 -395.15427 0.0060933295 0.020356276 -0.0068235047 0.0047472173 -395.15427 0 1492000 -395.15427 -395.15427 0.003318712 0.0037728227 0.0092360853 -0.0030527721 -395.15427 0 1492100 -395.15427 -395.15427 0.00067826081 0.0015898424 -0.0007724801 0.0012174202 -395.15427 0 1492200 -395.15427 -395.15427 -0.00051626883 -0.00029652781 -0.00080581416 -0.00044646453 -395.15427 0 1492300 -395.15427 -395.15427 2.1604649e-08 9.4353976e-09 1.3177298e-07 -7.6394427e-08 -395.15427 0 1492400 -395.15427 -395.15427 -9.2644187e-10 -1.1997761e-08 6.2225534e-09 2.9958815e-09 -395.15427 0 1492444 -395.15427 -395.15427 -4.6386025e-10 3.1004713e-10 3.5601878e-09 -5.2618157e-09 -395.15427 0 Loop time of 1.27107 on 1 procs for 1338 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153055315 -395.154274748 -395.154274748 Force two-norm initial, final = 0.36833 8.11154e-12 Force max component initial, final = 0.33835 6.32262e-12 Final line search alpha, max atom move = 1 6.32262e-12 Iterations, force evaluations = 1338 2676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1105 | 1.1105 | 1.1105 | 0.0 | 87.36 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 1.78 Comm | 0.033811 | 0.033811 | 0.033811 | 0.0 | 2.66 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.10 Other | | 0.1027 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1492444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492444 -395.205 -395.205 -106.51412 -84.188702 47.075073 -282.42873 -395.205 0 1492500 -395.20622 -395.20622 -9.6061382 -52.645706 2.5379162 21.289375 -395.20622 0 1492600 -395.20626 -395.20626 -0.0074495546 -0.0081024341 -0.040240903 0.025994673 -395.20626 0 1492700 -395.20626 -395.20626 -0.10250535 0.0085931205 0.018272423 -0.3343816 -395.20626 0 1492800 -395.20626 -395.20626 0.014235564 0.0098656123 -0.0097090643 0.042550145 -395.20626 0 1492900 -395.20626 -395.20626 0.0015530315 0.00044411486 0.0010522754 0.0031627041 -395.20626 0 1492938 -395.20626 -395.20626 0.0021654235 0.0015466363 0.0025701722 0.002379462 -395.20626 0 Loop time of 0.470958 on 1 procs for 494 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 = -395.204998689 -395.206262942 -395.206262942 Force two-norm initial, final = 0.370695 4.6361e-06 Force max component initial, final = 0.339255 3.08626e-06 Final line search alpha, max atom move = 1 3.08626e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39384 | 0.39384 | 0.39384 | 0.0 | 83.62 Neigh | 0.027095 | 0.027095 | 0.027095 | 0.0 | 5.75 Comm | 0.013538 | 0.013538 | 0.013538 | 0.0 | 2.87 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.09 Other | | 0.03597 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492938 -395.24922 -395.24922 -129.66616 -184.03191 54.080459 -259.04702 -395.24922 0 1493000 -395.25023 -395.25023 -1.5418429 -1.1593635 -2.1871064 -1.2790588 -395.25023 0 1493100 -395.25027 -395.25027 -1.6547188 0.59786527 -6.6336079 1.0715863 -395.25027 0 1493200 -395.25028 -395.25028 0.050623343 -0.4729727 -0.16390166 0.7887444 -395.25028 0 1493300 -395.25028 -395.25028 0.20757677 0.18457124 0.19726557 0.2408935 -395.25028 0 1493400 -395.25028 -395.25028 0.044947952 0.065810251 0.059874925 0.0091586818 -395.25028 0 1493500 -395.25028 -395.25028 -0.09012981 -0.07218047 -0.10729277 -0.090916186 -395.25028 0 1493600 -395.25028 -395.25028 0.0092425516 0.017972738 0.010388192 -0.00063327473 -395.25028 0 1493700 -395.25028 -395.25028 0.001801232 0.0026626132 0.0045317434 -0.0017906607 -395.25028 0 1493800 -395.25028 -395.25028 -8.2942079e-06 1.4957753e-05 2.7071757e-05 -6.6912133e-05 -395.25028 0 1493900 -395.25028 -395.25028 -2.5844378e-07 -1.2824183e-07 -1.3586046e-07 -5.1122904e-07 -395.25028 0 1494000 -395.25028 -395.25028 7.0929218e-10 8.3291198e-10 3.4072284e-09 -2.1122638e-09 -395.25028 0 1494001 -395.25028 -395.25028 -9.2520538e-09 -1.0714466e-08 -5.289262e-09 -1.1752433e-08 -395.25028 0 Loop time of 1.04189 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 = -395.249220046 -395.250275731 -395.250275731 Force two-norm initial, final = 0.395923 2.02466e-11 Force max component initial, final = 0.311114 1.41153e-11 Final line search alpha, max atom move = 1 1.41153e-11 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90438 | 0.90438 | 0.90438 | 0.0 | 86.80 Neigh | 0.021462 | 0.021462 | 0.021462 | 0.0 | 2.06 Comm | 0.02796 | 0.02796 | 0.02796 | 0.0 | 2.68 Output | 0.00041842 | 0.00041842 | 0.00041842 | 0.0 | 0.04 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.10 Other | | 0.08663 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1494001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494001 -395.28406 -395.28406 -135.33354 -251.03808 50.558337 -205.52089 -395.28406 0 1494100 -395.28466 -395.28466 2.6538082 2.4720751 4.3886612 1.1006882 -395.28466 0 1494200 -395.28467 -395.28467 0.14789447 -0.35084349 0.77836229 0.016164621 -395.28467 0 1494300 -395.28467 -395.28467 0.25251039 0.21849368 -0.050826334 0.58986383 -395.28467 0 1494400 -395.28467 -395.28467 0.31029558 0.43511812 0.11034488 0.38542373 -395.28467 0 1494500 -395.28467 -395.28467 -0.0026832023 -0.094243109 0.058058725 0.028134778 -395.28467 0 1494600 -395.28467 -395.28467 0.018749804 0.041407527 0.011434477 0.0034074077 -395.28467 0 1494700 -395.28467 -395.28467 0.0038241762 -0.005911689 0.0090218284 0.0083623893 -395.28467 0 1494800 -395.28467 -395.28467 0.010037238 0.015382165 0.0038009194 0.010928629 -395.28467 0 1494900 -395.28467 -395.28467 0.00015755744 0.00055157978 -0.00028453535 0.00020562791 -395.28467 0 1494909 -395.28467 -395.28467 -6.3620112e-05 9.4151107e-05 -0.00018275998 -0.00010225146 -395.28467 0 Loop time of 0.868458 on 1 procs for 908 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.284064152 -395.284669387 -395.284669387 Force two-norm initial, final = 0.398808 4.78562e-07 Force max component initial, final = 0.301434 2.19357e-07 Final line search alpha, max atom move = 1 2.19357e-07 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75151 | 0.75151 | 0.75151 | 0.0 | 86.53 Neigh | 0.022576 | 0.022576 | 0.022576 | 0.0 | 2.60 Comm | 0.023353 | 0.023353 | 0.023353 | 0.0 | 2.69 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.02 Modify | 0.00086331 | 0.00086331 | 0.00086331 | 0.0 | 0.10 Other | | 0.06999 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1494909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494909 -395.30505 -395.30505 -111.27896 -264.92167 47.991696 -116.90691 -395.30505 0 1495000 -395.30524 -395.30524 -0.16464957 -1.0583142 -0.30258913 0.86695459 -395.30524 0 1495100 -395.30525 -395.30525 -0.029264836 -0.14008244 0.015786692 0.036501241 -395.30525 0 1495200 -395.30525 -395.30525 0.059052357 0.02808702 -0.0056393611 0.15470941 -395.30525 0 1495265 -395.30525 -395.30525 -0.014987546 -0.018961899 -0.024055404 -0.0019453346 -395.30525 0 Loop time of 0.33255 on 1 procs for 356 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.305054411 -395.305245612 -395.305245612 Force two-norm initial, final = 0.353442 5.51575e-05 Force max component initial, final = 0.318041 2.88679e-05 Final line search alpha, max atom move = 1 2.88679e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29392 | 0.29392 | 0.29392 | 0.0 | 88.38 Neigh | 0.0023463 | 0.0023463 | 0.0023463 | 0.0 | 0.71 Comm | 0.0086944 | 0.0086944 | 0.0086944 | 0.0 | 2.61 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.02 Modify | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.09 Other | | 0.02721 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1495265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495265 -395.30814 -395.30814 -15.592828 -138.93906 66.764168 25.396407 -395.30814 0 1495300 -395.30824 -395.30824 -3.9459185 -6.8765461 0.15888625 -5.1200956 -395.30824 0 1495400 -395.30824 -395.30824 -0.89172576 -1.1069025 -0.25791147 -1.3103633 -395.30824 0 1495500 -395.30824 -395.30824 -0.3782412 -0.85482736 -0.50596949 0.22607325 -395.30824 0 1495600 -395.30824 -395.30824 -0.27707207 -0.0015001591 -0.29749722 -0.53221882 -395.30824 0 1495700 -395.30824 -395.30824 0.073136229 0.09714655 0.054582853 0.067679284 -395.30824 0 1495800 -395.30824 -395.30824 0.070513269 0.10474104 0.054843691 0.051955073 -395.30824 0 1495900 -395.30824 -395.30824 0.049684618 0.039768921 0.061400195 0.047884739 -395.30824 0 1496000 -395.30824 -395.30824 0.045344043 0.0060014805 0.017805855 0.11222479 -395.30824 0 1496100 -395.30824 -395.30824 -0.047431711 -0.042182734 0.0022859038 -0.1023983 -395.30824 0 1496200 -395.30824 -395.30824 -0.042330016 -0.044861064 -0.065663717 -0.016465268 -395.30824 0 1496270 -395.30824 -395.30824 -0.021939424 -0.019277567 -0.034853203 -0.011687503 -395.30824 0 Loop time of 0.931765 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.308135575 -395.30824143 -395.30824143 Force two-norm initial, final = 0.189829 6.80619e-05 Force max component initial, final = 0.166772 4.18286e-05 Final line search alpha, max atom move = 1 4.18286e-05 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8255 | 0.8255 | 0.8255 | 0.0 | 88.60 Neigh | 0.0048509 | 0.0048509 | 0.0048509 | 0.0 | 0.52 Comm | 0.024544 | 0.024544 | 0.024544 | 0.0 | 2.63 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.02 Modify | 0.00095654 | 0.00095654 | 0.00095654 | 0.0 | 0.10 Other | | 0.07569 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1496270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496270 -395.29207 -395.29207 72.252937 -9.3978658 80.488709 145.66797 -395.29207 0 1496300 -395.29243 -395.29243 4.8488264 -13.621367 10.658087 17.509759 -395.29243 0 1496400 -395.29246 -395.29246 -1.1099943 -2.1356541 -0.77784662 -0.41648212 -395.29246 0 1496500 -395.29246 -395.29246 0.14058248 0.35343165 -0.051383009 0.11969879 -395.29246 0 1496600 -395.29246 -395.29246 0.038142465 0.01379937 0.059723606 0.04090442 -395.29246 0 1496700 -395.29246 -395.29246 -0.029165284 -0.01585645 -0.047741708 -0.023897693 -395.29246 0 1496800 -395.29246 -395.29246 0.0060830924 0.0057443659 0.0058850318 0.0066198796 -395.29246 0 1496900 -395.29246 -395.29246 -0.00036700325 -0.00037952801 -0.00034767241 -0.00037380934 -395.29246 0 1497000 -395.29246 -395.29246 -5.6537983e-09 -9.8849694e-09 -2.3640574e-08 1.6564149e-08 -395.29246 0 1497075 -395.29246 -395.29246 -6.7617009e-09 -8.1331795e-09 1.9149906e-09 -1.4066914e-08 -395.29246 0 Loop time of 0.77144 on 1 procs for 805 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 = -395.292066313 -395.292456594 -395.292456594 Force two-norm initial, final = 0.209568 3.23839e-11 Force max component initial, final = 0.174846 1.68842e-11 Final line search alpha, max atom move = 1 1.68842e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67115 | 0.67115 | 0.67115 | 0.0 | 87.00 Neigh | 0.01574 | 0.01574 | 0.01574 | 0.0 | 2.04 Comm | 0.020732 | 0.020732 | 0.020732 | 0.0 | 2.69 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.02 Modify | 0.00078344 | 0.00078344 | 0.00078344 | 0.0 | 0.10 Other | | 0.06288 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 38 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 : 1497075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497075 -395.25842 -395.25842 103.65726 31.98669 66.79014 212.19495 -395.25842 0 1497100 -395.25902 -395.25902 38.301337 79.84377 38.613903 -3.553663 -395.25902 0 1497200 -395.25907 -395.25907 -6.8716012 -11.529832 0.30933789 -9.3943098 -395.25907 0 1497300 -395.25907 -395.25907 0.30176301 0.1596855 0.46578561 0.27981793 -395.25907 0 1497400 -395.25907 -395.25907 -0.026708672 -0.049220093 -0.020602938 -0.010302986 -395.25907 0 1497500 -395.25907 -395.25907 0.0013254631 0.0036324216 0.0012722169 -0.00092824922 -395.25907 0 1497600 -395.25907 -395.25907 6.8443035e-07 -1.2210044e-06 1.2407483e-06 2.0335472e-06 -395.25907 0 1497700 -395.25907 -395.25907 8.7189621e-08 -6.8038369e-07 4.2321266e-08 8.9963129e-07 -395.25907 0 1497722 -395.25907 -395.25907 7.7168585e-08 -8.2502724e-07 1.0129408e-06 4.3592233e-08 -395.25907 0 Loop time of 0.621447 on 1 procs for 647 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 = -395.258420333 -395.259068318 -395.259068318 Force two-norm initial, final = 0.280983 1.57428e-09 Force max component initial, final = 0.254721 1.21608e-09 Final line search alpha, max atom move = 1 1.21608e-09 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53528 | 0.53528 | 0.53528 | 0.0 | 86.14 Neigh | 0.018937 | 0.018937 | 0.018937 | 0.0 | 3.05 Comm | 0.016897 | 0.016897 | 0.016897 | 0.0 | 2.72 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.03 Modify | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.10 Other | | 0.04957 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 40 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 : 1497722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497722 -395.21174 -395.21174 142.41979 78.487307 44.969972 303.80209 -395.21174 0 1497800 -395.21297 -395.21297 7.5149968 -8.4967077 21.179227 9.8624711 -395.21297 0 1497900 -395.213 -395.213 -0.33117924 -0.73646392 0.19720054 -0.45427434 -395.213 0 1498000 -395.213 -395.213 -0.45489177 -0.49654071 0.031867636 -0.90000224 -395.213 0 1498100 -395.213 -395.213 -0.22807485 -0.16069938 -0.18182607 -0.34169911 -395.213 0 1498200 -395.213 -395.213 -0.22991201 -0.18306417 -0.3926044 -0.11406745 -395.213 0 1498300 -395.213 -395.213 -0.20651312 -0.35333187 -0.18410936 -0.082098139 -395.213 0 1498400 -395.213 -395.213 -0.2234365 -0.25921576 -0.05565518 -0.35543857 -395.213 0 1498500 -395.213 -395.213 -0.17341584 -0.028590867 -0.14897217 -0.34268448 -395.213 0 1498600 -395.213 -395.213 0.0040994341 -0.0058004875 0.011342618 0.0067561716 -395.213 0 1498700 -395.213 -395.213 0.01736697 0.020786284 0.0085983376 0.022716289 -395.213 0 1498715 -395.213 -395.213 -0.023963073 -0.019722855 -0.034700792 -0.017465572 -395.213 0 Loop time of 0.944358 on 1 procs for 993 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.211741785 -395.212996714 -395.212996714 Force two-norm initial, final = 0.394222 6.21232e-05 Force max component initial, final = 0.364734 4.16712e-05 Final line search alpha, max atom move = 1 4.16712e-05 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82451 | 0.82451 | 0.82451 | 0.0 | 87.31 Neigh | 0.01659 | 0.01659 | 0.01659 | 0.0 | 1.76 Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 2.65 Output | 0.0002265 | 0.0002265 | 0.0002265 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.10 Other | | 0.07709 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 36 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 : 1498715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498715 -395.16154 -395.16154 172.39605 127.20978 18.433481 371.54488 -395.16154 0 1498800 -395.1633 -395.1633 -5.171676 -4.0766959 -1.4949397 -9.9433924 -395.1633 0 1498900 -395.16333 -395.16333 0.26572181 0.26596532 0.26840686 0.26279325 -395.16333 0 1499000 -395.16333 -395.16333 0.0069076434 0.13237996 -0.028401339 -0.083255695 -395.16333 0 1499100 -395.16333 -395.16333 0.011660966 0.013231181 0.013367398 0.0083843198 -395.16333 0 1499200 -395.16333 -395.16333 0.00091133869 0.0009376335 0.001170834 0.00062554861 -395.16333 0 1499300 -395.16333 -395.16333 0.0014422469 0.002092401 0.0010206697 0.0012136699 -395.16333 0 1499400 -395.16333 -395.16333 4.4354971e-06 -6.0415297e-06 3.4998381e-06 1.5848183e-05 -395.16333 0 1499500 -395.16333 -395.16333 8.1551816e-07 8.0222042e-07 8.4472603e-07 7.9960805e-07 -395.16333 0 1499600 -395.16333 -395.16333 4.0575292e-09 3.8065104e-09 -3.1321237e-09 1.1498201e-08 -395.16333 0 1499656 -395.16333 -395.16333 1.5927975e-09 1.453779e-09 -4.7640994e-10 3.8010236e-09 -395.16333 0 Loop time of 0.907127 on 1 procs for 941 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.16153759 -395.16333011 -395.16333011 Force two-norm initial, final = 0.486962 6.10595e-12 Force max component initial, final = 0.446148 4.56392e-12 Final line search alpha, max atom move = 1 4.56392e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78287 | 0.78287 | 0.78287 | 0.0 | 86.30 Neigh | 0.024536 | 0.024536 | 0.024536 | 0.0 | 2.70 Comm | 0.024709 | 0.024709 | 0.024709 | 0.0 | 2.72 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.11 Other | | 0.07387 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 56 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 : 1499656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499656 -395.11365 -395.11365 110.891 75.435428 -16.817956 274.05553 -395.11365 0 1499700 -395.11451 -395.11451 0.52565179 1.9731031 -3.395429 2.9992813 -395.11451 0 1499800 -395.11454 -395.11454 -0.27751299 0.1006139 -0.4484265 -0.48472638 -395.11454 0 1499900 -395.11454 -395.11454 -0.18438602 -0.5138033 -0.72378316 0.6844284 -395.11454 0 1500000 -395.11454 -395.11454 0.076226363 -0.35784167 0.043981563 0.54253919 -395.11454 0 1500100 -395.11454 -395.11454 0.0011475184 -0.0057962557 -0.0078736579 0.017112469 -395.11454 0 1500200 -395.11454 -395.11454 -0.0058813802 -0.023368921 0.0042982496 0.0014265308 -395.11454 0 1500300 -395.11454 -395.11454 -0.00054709815 -0.00028865212 -0.0021012301 0.00074858779 -395.11454 0 1500400 -395.11454 -395.11454 -0.00082798568 -0.00054800358 -0.00062528284 -0.0013106706 -395.11454 0 1500500 -395.11454 -395.11454 1.8936653e-05 -5.9942136e-06 3.3907113e-06 5.9413463e-05 -395.11454 0 1500600 -395.11454 -395.11454 6.3244913e-08 3.3332504e-07 1.3707581e-07 -2.8066612e-07 -395.11454 0 1500621 -395.11454 -395.11454 -5.9075755e-07 -3.9552531e-07 -8.816831e-07 -4.9506423e-07 -395.11454 0 Loop time of 0.967686 on 1 procs for 965 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 = -395.113653671 -395.114542081 -395.114542081 Force two-norm initial, final = 0.351771 1.30585e-09 Force max component initial, final = 0.329162 1.0593e-09 Final line search alpha, max atom move = 1 1.0593e-09 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83304 | 0.83304 | 0.83304 | 0.0 | 86.09 Neigh | 0.026999 | 0.026999 | 0.026999 | 0.0 | 2.79 Comm | 0.026358 | 0.026358 | 0.026358 | 0.0 | 2.72 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0009315 | 0.0009315 | 0.0009315 | 0.0 | 0.10 Other | | 0.08015 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 63 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 : 1500621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500621 -395.0678 -395.0678 53.554182 15.643676 -47.749261 192.76813 -395.0678 0 1500700 -395.06817 -395.06817 -1.7725538 -0.39146042 -3.0936808 -1.8325202 -395.06817 0 1500800 -395.06817 -395.06817 0.21980696 -1.0429036 0.93822478 0.76409972 -395.06817 0 1500900 -395.06817 -395.06817 0.1055084 0.13111426 1.0766742 -0.89126328 -395.06817 0 1501000 -395.06817 -395.06817 0.092870706 0.73742514 0.33682589 -0.79563891 -395.06817 0 1501100 -395.06817 -395.06817 -0.049117268 -0.059655414 -0.033190408 -0.054505981 -395.06817 0 1501200 -395.06817 -395.06817 0.002435277 -0.017342504 0.029822783 -0.0051744481 -395.06817 0 1501300 -395.06817 -395.06817 -0.023919489 -0.020362248 -0.046782969 -0.0046132503 -395.06817 0 1501346 -395.06817 -395.06817 -0.01972993 -0.015528174 -0.02704968 -0.016611936 -395.06817 0 Loop time of 0.695206 on 1 procs for 725 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 = -395.067798313 -395.068174971 -395.068174971 Force two-norm initial, final = 0.244414 4.31701e-05 Force max component initial, final = 0.231564 3.25007e-05 Final line search alpha, max atom move = 1 3.25007e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59759 | 0.59759 | 0.59759 | 0.0 | 85.96 Neigh | 0.022272 | 0.022272 | 0.022272 | 0.0 | 3.20 Comm | 0.019028 | 0.019028 | 0.019028 | 0.0 | 2.74 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.09 Other | | 0.05554 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 50 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 : 1501346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501346 -395.02769 -395.02769 26.07802 -15.57536 -58.730857 152.54028 -395.02769 0 1501400 -395.02787 -395.02787 2.3063962 2.2915715 1.2621065 3.3655106 -395.02787 0 1501500 -395.02788 -395.02788 0.36586132 0.19868319 0.49567722 0.40322355 -395.02788 0 1501600 -395.02788 -395.02788 -0.046820226 0.34076765 0.13474076 -0.61596909 -395.02788 0 1501700 -395.02788 -395.02788 0.19371244 0.34539927 -0.11502055 0.3507586 -395.02788 0 1501800 -395.02788 -395.02788 0.086956985 0.14774478 0.05187968 0.061246491 -395.02788 0 1501900 -395.02788 -395.02788 -0.024358328 0.00016086964 -0.061130417 -0.012105438 -395.02788 0 1502000 -395.02788 -395.02788 -0.030918887 -0.025225719 -0.028350055 -0.039180886 -395.02788 0 1502100 -395.02788 -395.02788 0.0050957209 0.0066553571 0.0036372192 0.0049945864 -395.02788 0 1502200 -395.02788 -395.02788 5.8220712e-06 -4.5658297e-06 2.0131249e-05 1.9007944e-06 -395.02788 0 1502300 -395.02788 -395.02788 1.9039074e-07 8.1869575e-08 3.8062253e-07 1.0868013e-07 -395.02788 0 1502400 -395.02788 -395.02788 3.3771899e-10 1.1330318e-09 1.1341016e-09 -1.2539764e-09 -395.02788 0 1502417 -395.02788 -395.02788 4.6432053e-10 1.1854646e-09 -8.855482e-10 1.0930452e-09 -395.02788 0 Loop time of 1.04708 on 1 procs for 1071 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.027685181 -395.027875874 -395.027875874 Force two-norm initial, final = 0.199592 3.15295e-12 Force max component initial, final = 0.183254 1.42424e-12 Final line search alpha, max atom move = 1 1.42424e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91236 | 0.91236 | 0.91236 | 0.0 | 87.13 Neigh | 0.01851 | 0.01851 | 0.01851 | 0.0 | 1.77 Comm | 0.028165 | 0.028165 | 0.028165 | 0.0 | 2.69 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.10 Other | | 0.08676 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 44 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 : 1502417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502417 -394.99762 -394.99762 29.170754 -14.766184 -36.680412 138.95886 -394.99762 0 1502500 -394.99775 -394.99775 -1.2095224 0.28283808 -3.5924651 -0.31894019 -394.99775 0 1502600 -394.99775 -394.99775 -0.3064907 -0.28331329 -0.30423995 -0.33191885 -394.99775 0 1502700 -394.99775 -394.99775 0.11008309 0.09811024 0.13253847 0.099600555 -394.99775 0 1502800 -394.99775 -394.99775 -0.036368809 -0.44506753 0.034608421 0.30135268 -394.99775 0 1502824 -394.99775 -394.99775 0.051064015 0.05280916 0.04639735 0.053985533 -394.99775 0 Loop time of 0.401788 on 1 procs for 407 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 = -394.997621144 -394.997749132 -394.997749132 Force two-norm initial, final = 0.174772 0.00011048 Force max component initial, final = 0.166946 6.48511e-05 Final line search alpha, max atom move = 1 6.48511e-05 Iterations, force evaluations = 407 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3422 | 0.3422 | 0.3422 | 0.0 | 85.17 Neigh | 0.0153 | 0.0153 | 0.0153 | 0.0 | 3.81 Comm | 0.01134 | 0.01134 | 0.01134 | 0.0 | 2.82 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.10 Other | | 0.03246 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1502824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502824 -394.9809 -394.9809 58.482236 12.98827 19.820128 142.63831 -394.9809 0 1502900 -394.98101 -394.98101 -0.30475815 1.0607943 -1.1361856 -0.83888312 -394.98101 0 1503000 -394.98102 -394.98102 0.40530009 0.85273783 0.32094076 0.042221669 -394.98102 0 1503100 -394.98102 -394.98102 0.29186372 0.0267155 0.71495938 0.13391628 -394.98102 0 1503200 -394.98102 -394.98102 -0.3338248 -0.40768599 -0.44435943 -0.14942897 -394.98102 0 1503300 -394.98102 -394.98102 -0.014816558 0.094818921 0.012173043 -0.15144164 -394.98102 0 1503400 -394.98102 -394.98102 -0.00031677236 -0.0004578982 5.6982381e-06 -0.00049811711 -394.98102 0 1503500 -394.98102 -394.98102 -4.7251168e-05 7.1544394e-05 -0.00039104075 0.00017774285 -394.98102 0 1503600 -394.98102 -394.98102 4.0833707e-07 4.8144253e-07 3.0620345e-07 4.3736523e-07 -394.98102 0 1503675 -394.98102 -394.98102 -4.0818033e-09 2.0174806e-09 -9.5369658e-09 -4.7259246e-09 -394.98102 0 Loop time of 0.802255 on 1 procs for 851 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 = -394.980896542 -394.981015484 -394.981015484 Force two-norm initial, final = 0.174607 2.93498e-11 Force max component initial, final = 0.171375 1.14599e-11 Final line search alpha, max atom move = 1 1.14599e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7003 | 0.7003 | 0.7003 | 0.0 | 87.29 Neigh | 0.013558 | 0.013558 | 0.013558 | 0.0 | 1.69 Comm | 0.0218 | 0.0218 | 0.0218 | 0.0 | 2.72 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.10 Other | | 0.06566 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 36 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 : 1503675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503675 -394.97866 -394.97866 78.175474 31.824819 71.752911 130.94869 -394.97866 0 1503700 -394.97872 -394.97872 5.8070934 10.497648 3.7752962 3.1483358 -394.97872 0 1503800 -394.97875 -394.97875 0.43734059 0.495843 0.63419101 0.18198775 -394.97875 0 1503900 -394.97875 -394.97875 -0.11795829 0.017081074 -0.11631792 -0.25463803 -394.97875 0 1504000 -394.97875 -394.97875 0.0082738286 0.0047903676 0.010339813 0.0096913057 -394.97875 0 1504100 -394.97875 -394.97875 0.00024924812 0.0010580808 -6.8268537e-05 -0.00024206788 -394.97875 0 1504200 -394.97875 -394.97875 -4.1290334e-07 1.9620978e-08 5.415219e-06 -6.67355e-06 -394.97875 0 1504222 -394.97875 -394.97875 -4.9155986e-09 2.5737315e-07 1.1543252e-06 -1.4264451e-06 -394.97875 0 Loop time of 0.525556 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 = -394.978657903 -394.978750425 -394.978750425 Force two-norm initial, final = 0.184057 2.28654e-09 Force max component initial, final = 0.157345 1.71399e-09 Final line search alpha, max atom move = 1 1.71399e-09 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45481 | 0.45481 | 0.45481 | 0.0 | 86.54 Neigh | 0.011987 | 0.011987 | 0.011987 | 0.0 | 2.28 Comm | 0.01439 | 0.01439 | 0.01439 | 0.0 | 2.74 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.02 Modify | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.10 Other | | 0.04372 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1504222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504222 -394.9894 -394.9894 59.605952 12.200999 87.813974 78.802882 -394.9894 0 1504300 -394.98945 -394.98945 -0.043130381 -0.068444115 -0.5709491 0.51000208 -394.98945 0 1504400 -394.98945 -394.98945 -0.45326298 -0.059510138 -0.68860349 -0.61167533 -394.98945 0 1504500 -394.98945 -394.98945 -0.1737294 -0.38913782 -0.060595286 -0.071455092 -394.98945 0 1504600 -394.98945 -394.98945 -0.5804994 -0.19047195 -0.79162677 -0.75939949 -394.98945 0 1504700 -394.98945 -394.98945 -0.23322633 -0.3162008 -0.21533441 -0.16814378 -394.98945 0 1504800 -394.98945 -394.98945 -0.055386581 -0.17988339 -0.044982598 0.058706248 -394.98945 0 1504900 -394.98945 -394.98945 -0.043177077 0.045173885 -0.17137089 -0.0033342206 -394.98945 0 1505000 -394.98945 -394.98945 -0.0047444712 0.042522967 -0.033155687 -0.023600694 -394.98945 0 1505100 -394.98945 -394.98945 -0.0041501552 -0.0038901075 -0.014756139 0.0061957808 -394.98945 0 1505200 -394.98945 -394.98945 -0.0054641118 -0.0059330888 -0.0049840029 -0.0054752436 -394.98945 0 1505300 -394.98945 -394.98945 -0.00082161798 -0.00074410213 -0.00083276457 -0.00088798725 -394.98945 0 1505400 -394.98945 -394.98945 7.6502882e-06 6.149591e-06 7.181015e-06 9.6202585e-06 -394.98945 0 1505427 -394.98945 -394.98945 -1.0488787e-09 2.2615139e-07 -8.9722119e-08 -1.395759e-07 -394.98945 0 Loop time of 1.11839 on 1 procs for 1205 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.989402169 -394.98945314 -394.98945314 Force two-norm initial, final = 0.143718 3.55129e-10 Force max component initial, final = 0.105528 2.71806e-10 Final line search alpha, max atom move = 1 2.71806e-10 Iterations, force evaluations = 1205 2410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98127 | 0.98127 | 0.98127 | 0.0 | 87.74 Neigh | 0.012547 | 0.012547 | 0.012547 | 0.0 | 1.12 Comm | 0.030149 | 0.030149 | 0.030149 | 0.0 | 2.70 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0011418 | 0.0011418 | 0.0011418 | 0.0 | 0.10 Other | | 0.09303 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1505427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505427 -395.00982 -395.00982 9.298005 -37.968713 71.685179 -5.8224499 -395.00982 0 1505500 -395.00995 -395.00995 1.5841688 -0.26338336 1.8466683 3.1692214 -395.00995 0 1505600 -395.00995 -395.00995 -0.28939302 -1.2292945 -0.60748303 0.96859846 -395.00995 0 1505700 -395.00996 -395.00996 1.6589749 -0.35839648 2.5000024 2.8353186 -395.00996 0 1505800 -395.00996 -395.00996 -0.055498922 -0.096480288 0.11501674 -0.18503322 -395.00996 0 1505900 -395.00996 -395.00996 -0.0041918485 -0.022623104 0.015548262 -0.0055007032 -395.00996 0 1505989 -395.00996 -395.00996 0.023448923 0.062089613 0.012336769 -0.0040796119 -395.00996 0 Loop time of 0.531187 on 1 procs for 562 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 = -395.009822445 -395.009955527 -395.009955527 Force two-norm initial, final = 0.104153 7.74387e-05 Force max component initial, final = 0.0861521 7.4626e-05 Final line search alpha, max atom move = 1 7.4626e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46227 | 0.46227 | 0.46227 | 0.0 | 87.03 Neigh | 0.010294 | 0.010294 | 0.010294 | 0.0 | 1.94 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 2.71 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.10 Other | | 0.04362 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1505989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505989 -395.03646 -395.03646 -59.048454 -98.712498 35.661515 -114.09438 -395.03646 0 1506000 -395.03689 -395.03689 -143.39547 -105.00315 -105.44207 -219.7412 -395.03689 0 1506100 -395.03701 -395.03701 -1.4661989 -1.9655328 -1.2969656 -1.1360983 -395.03701 0 1506200 -395.03701 -395.03701 0.27489775 -1.3398481 2.3400387 -0.17549732 -395.03701 0 1506300 -395.03701 -395.03701 -0.55882743 -1.0938185 0.096402108 -0.6790659 -395.03701 0 1506400 -395.03701 -395.03701 0.066077606 -0.34409914 0.27090582 0.27142614 -395.03701 0 1506500 -395.03701 -395.03701 0.018133243 0.008792148 0.024127363 0.021480218 -395.03701 0 1506600 -395.03701 -395.03701 0.0039710248 0.0038730223 0.0030598172 0.004980235 -395.03701 0 1506700 -395.03701 -395.03701 -0.0021111701 -0.0071053766 -0.0063643169 0.0071361832 -395.03701 0 1506800 -395.03701 -395.03701 -0.001983019 -0.0032154269 -0.0011879658 -0.0015456643 -395.03701 0 1506900 -395.03701 -395.03701 1.9076501e-07 1.1979109e-06 1.8276594e-06 -2.4532753e-06 -395.03701 0 1506938 -395.03701 -395.03701 -1.5767048e-05 -1.3013059e-05 -1.9705988e-05 -1.4582099e-05 -395.03701 0 Loop time of 0.918188 on 1 procs for 949 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 = -395.036458725 -395.037014685 -395.037014685 Force two-norm initial, final = 0.196877 3.39709e-08 Force max component initial, final = 0.137118 2.36758e-08 Final line search alpha, max atom move = 1 2.36758e-08 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78609 | 0.78609 | 0.78609 | 0.0 | 85.61 Neigh | 0.028929 | 0.028929 | 0.028929 | 0.0 | 3.15 Comm | 0.025518 | 0.025518 | 0.025518 | 0.0 | 2.78 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.10 Other | | 0.07653 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1506938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506938 -395.06778 -395.06778 -135.57879 -152.28666 -5.0534251 -249.39628 -395.06778 0 1507000 -395.06933 -395.06933 6.6707879 32.306781 12.42658 -24.720997 -395.06933 0 1507100 -395.0694 -395.0694 0.87951021 6.7303171 2.8451094 -6.9368959 -395.0694 0 1507200 -395.0694 -395.0694 1.8494638 1.9349225 1.8551954 1.7582734 -395.0694 0 1507300 -395.06941 -395.06941 -0.51671663 -0.59229932 -0.6679879 -0.28986267 -395.06941 0 1507400 -395.06941 -395.06941 0.74798411 0.4263435 0.4875918 1.330017 -395.06941 0 1507500 -395.06941 -395.06941 -0.46667845 -0.17809783 -0.29822851 -0.923709 -395.06941 0 1507600 -395.06941 -395.06941 0.022344972 0.018424954 0.02065929 0.027950671 -395.06941 0 1507700 -395.06941 -395.06941 -0.039243808 -0.015672428 -0.093004109 -0.0090548858 -395.06941 0 1507800 -395.06941 -395.06941 -0.0017704855 0.0026936295 -0.0084208501 0.00041576403 -395.06941 0 1507900 -395.06941 -395.06941 -0.00056338839 -0.00075155865 0.00023844222 -0.0011770488 -395.06941 0 1508000 -395.06941 -395.06941 -8.028465e-06 8.6033932e-06 -2.028266e-05 -1.2406128e-05 -395.06941 0 1508100 -395.06941 -395.06941 -4.3880696e-08 -2.1027422e-08 -1.2569803e-07 1.5083364e-08 -395.06941 0 1508175 -395.06941 -395.06941 -1.4254224e-10 3.4813367e-09 -1.6692085e-09 -2.2397549e-09 -395.06941 0 Loop time of 1.19264 on 1 procs for 1237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067783444 -395.069406375 -395.069406375 Force two-norm initial, final = 0.365485 6.33102e-12 Force max component initial, final = 0.29968 4.18261e-12 Final line search alpha, max atom move = 1 4.18261e-12 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 85.27 Neigh | 0.042362 | 0.042362 | 0.042362 | 0.0 | 3.55 Comm | 0.033546 | 0.033546 | 0.033546 | 0.0 | 2.81 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0011594 | 0.0011594 | 0.0011594 | 0.0 | 0.10 Other | | 0.09834 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1508175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508175 -395.10253 -395.10253 -135.24324 -107.27414 -43.180107 -255.27548 -395.10253 0 1508200 -395.1037 -395.1037 30.113911 5.2929014 35.827947 49.220885 -395.1037 0 1508300 -395.10386 -395.10386 -0.92581392 -0.93632084 -1.3254206 -0.51570027 -395.10386 0 1508400 -395.10386 -395.10386 0.36762716 1.3486861 -0.60746721 0.36166264 -395.10386 0 1508500 -395.10386 -395.10386 0.31857475 0.85870811 0.052344746 0.044671392 -395.10386 0 1508600 -395.10386 -395.10386 -0.23316583 -0.054432744 -0.59244577 -0.052618966 -395.10386 0 1508700 -395.10386 -395.10386 -0.0021929113 -0.0061370194 -0.013430181 0.012988467 -395.10386 0 1508800 -395.10386 -395.10386 0.0002139455 8.3858224e-05 -0.00012504177 0.00068302003 -395.10386 0 1508900 -395.10386 -395.10386 -0.0015130157 -0.0019888793 -0.0011618534 -0.0013883146 -395.10386 0 1509000 -395.10386 -395.10386 9.8045077e-05 0.00098768792 -0.00017192672 -0.00052162597 -395.10386 0 1509100 -395.10386 -395.10386 -7.9107251e-05 -8.6542626e-05 1.6160476e-05 -0.0001669396 -395.10386 0 1509200 -395.10386 -395.10386 -1.2462544e-06 -9.5871421e-07 -3.7632094e-06 9.8316048e-07 -395.10386 0 1509300 -395.10386 -395.10386 4.6268683e-08 1.5068151e-07 1.1690102e-08 -2.356556e-08 -395.10386 0 1509400 -395.10386 -395.10386 2.9712262e-08 4.6919802e-08 2.0908808e-08 2.1308176e-08 -395.10386 0 1509456 -395.10386 -395.10386 -7.770273e-09 -8.74234e-09 -5.125635e-09 -9.4428441e-09 -395.10386 0 Loop time of 1.20497 on 1 procs for 1281 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 = -395.102529389 -395.103858045 -395.103858045 Force two-norm initial, final = 0.3502 1.68122e-11 Force max component initial, final = 0.306655 1.13438e-11 Final line search alpha, max atom move = 1 1.13438e-11 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 85.82 Neigh | 0.036784 | 0.036784 | 0.036784 | 0.0 | 3.05 Comm | 0.033523 | 0.033523 | 0.033523 | 0.0 | 2.78 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.02 Modify | 0.0011642 | 0.0011642 | 0.0011642 | 0.0 | 0.10 Other | | 0.09914 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1509456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509456 -395.13111 -395.13111 -93.35217 -28.833376 -73.149313 -178.07382 -395.13111 0 1509500 -395.13167 -395.13167 -2.463267 1.5614744 -3.4399157 -5.5113597 -395.13167 0 1509600 -395.13169 -395.13169 -0.21304348 -0.63732197 -0.12400338 0.12219491 -395.13169 0 1509700 -395.13169 -395.13169 0.67189448 0.69818173 0.6395663 0.67793542 -395.13169 0 1509800 -395.13169 -395.13169 0.20504501 0.26399007 0.24136359 0.10978136 -395.13169 0 1509900 -395.13169 -395.13169 0.15715556 0.45913926 -0.070546954 0.082874387 -395.13169 0 1510000 -395.13169 -395.13169 -0.024008113 -0.064686959 0.021750002 -0.029087384 -395.13169 0 1510100 -395.13169 -395.13169 -3.9142554e-07 -0.00014719334 0.00020603926 -6.0020204e-05 -395.13169 0 1510200 -395.13169 -395.13169 1.3361396e-06 1.2341624e-06 1.1933138e-06 1.5809426e-06 -395.13169 0 1510300 -395.13169 -395.13169 -1.9118398e-08 -1.9094335e-08 -1.0761821e-08 -2.7499039e-08 -395.13169 0 1510400 -395.13169 -395.13169 -8.8503076e-09 -1.1941471e-08 -8.6200607e-09 -5.9893911e-09 -395.13169 0 1510440 -395.13169 -395.13169 5.7082067e-09 6.5125177e-09 4.912441e-09 5.6996615e-09 -395.13169 0 Loop time of 0.937262 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131106037 -395.131692684 -395.131692684 Force two-norm initial, final = 0.242678 1.20517e-11 Force max component initial, final = 0.213861 7.81948e-12 Final line search alpha, max atom move = 1 7.81948e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80403 | 0.80403 | 0.80403 | 0.0 | 85.79 Neigh | 0.027652 | 0.027652 | 0.027652 | 0.0 | 2.95 Comm | 0.026449 | 0.026449 | 0.026449 | 0.0 | 2.82 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.10 Other | | 0.07803 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1510440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510440 -395.14767 -395.14767 -56.944856 42.429117 -87.513465 -125.75022 -395.14767 0 1510500 -395.14796 -395.14796 -1.1092355 -2.5833621 -0.37037993 -0.37396443 -395.14796 0 1510600 -395.14797 -395.14797 0.43680611 -0.94894659 0.72573606 1.5336289 -395.14797 0 1510700 -395.14797 -395.14797 0.092067902 0.39224168 -0.048166859 -0.067871113 -395.14797 0 1510800 -395.14797 -395.14797 -0.019861287 -0.036262764 -0.01243531 -0.010885785 -395.14797 0 1510900 -395.14797 -395.14797 0.049872084 0.04096373 0.020886838 0.087765684 -395.14797 0 1511000 -395.14797 -395.14797 0.0064921261 0.0056051339 0.016640277 -0.0027690323 -395.14797 0 1511100 -395.14797 -395.14797 0.0040924151 0.0032129601 -0.00092111027 0.0099853956 -395.14797 0 1511200 -395.14797 -395.14797 -1.1542628e-05 0.00029081261 -0.00012392195 -0.00020151855 -395.14797 0 1511300 -395.14797 -395.14797 0.00016920806 0.00016815966 0.00020804295 0.00013142156 -395.14797 0 1511400 -395.14797 -395.14797 4.883276e-06 8.74952e-06 3.2840025e-05 -2.6939717e-05 -395.14797 0 1511500 -395.14797 -395.14797 -1.569804e-08 1.6181738e-08 6.7800912e-09 -7.0055949e-08 -395.14797 0 1511600 -395.14797 -395.14797 -3.6740323e-09 -4.0428041e-10 -5.7932218e-09 -4.8245945e-09 -395.14797 0 1511646 -395.14797 -395.14797 2.0769631e-09 1.7570033e-09 6.5543316e-10 3.8184528e-09 -395.14797 0 Loop time of 1.11183 on 1 procs for 1206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.147668238 -395.147968048 -395.147968048 Force two-norm initial, final = 0.195877 6.12111e-12 Force max component initial, final = 0.150996 4.5852e-12 Final line search alpha, max atom move = 1 4.5852e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9733 | 0.9733 | 0.9733 | 0.0 | 87.54 Neigh | 0.012856 | 0.012856 | 0.012856 | 0.0 | 1.16 Comm | 0.029968 | 0.029968 | 0.029968 | 0.0 | 2.70 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.02 Modify | 0.0011199 | 0.0011199 | 0.0011199 | 0.0 | 0.10 Other | | 0.09436 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 1511646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511646 -395.15152 -395.15152 24.619833 192.08327 -77.379253 -40.844517 -395.15152 0 1511700 -395.1516 -395.1516 -0.79507194 -0.36378878 -2.1583756 0.13694857 -395.1516 0 1511800 -395.1516 -395.1516 -0.67966969 -1.2605798 0.14560945 -0.92403869 -395.1516 0 1511900 -395.1516 -395.1516 -0.48728878 -0.3754192 0.015868097 -1.1023152 -395.1516 0 1512000 -395.1516 -395.1516 0.90609105 0.58881992 1.0829159 1.0465374 -395.1516 0 1512100 -395.1516 -395.1516 0.19773142 0.055315725 0.49626936 0.041609168 -395.1516 0 1512200 -395.1516 -395.1516 -0.031269937 -0.071285975 -0.01907688 -0.0034469575 -395.1516 0 1512300 -395.1516 -395.1516 -0.0056649118 -0.0054700283 -0.0026448145 -0.0088798928 -395.1516 0 1512400 -395.1516 -395.1516 -0.00012969925 -0.00041987599 0.00023015973 -0.00019938149 -395.1516 0 1512488 -395.1516 -395.1516 -0.00059264908 -0.0012418984 -0.00059781533 6.1766518e-05 -395.1516 0 Loop time of 0.783255 on 1 procs for 842 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 = -395.151517604 -395.151601123 -395.151601123 Force two-norm initial, final = 0.2539 1.66353e-06 Force max component initial, final = 0.23062 1.49065e-06 Final line search alpha, max atom move = 1 1.49065e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6921 | 0.6921 | 0.6921 | 0.0 | 88.36 Neigh | 0.0014563 | 0.0014563 | 0.0014563 | 0.0 | 0.19 Comm | 0.021067 | 0.021067 | 0.021067 | 0.0 | 2.69 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.11 Other | | 0.06763 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1512488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512488 -395.14319 -395.14319 93.656113 292.23467 -69.076537 57.810208 -395.14319 0 1512500 -395.14334 -395.14334 15.441397 -20.06873 43.469319 22.923602 -395.14334 0 1512600 -395.14336 -395.14336 0.68023663 0.89179031 0.52262115 0.62629844 -395.14336 0 1512700 -395.14336 -395.14336 0.010450787 0.0072239516 0.13449807 -0.11036966 -395.14336 0 1512800 -395.14336 -395.14336 0.014744113 0.044503631 0.031395227 -0.031666518 -395.14336 0 1512900 -395.14336 -395.14336 0.00087909071 0.0018991859 0.001713561 -0.00097547471 -395.14336 0 1513000 -395.14336 -395.14336 -4.3113129e-05 0.00035564982 -0.00072004737 0.00023505816 -395.14336 0 1513061 -395.14336 -395.14336 -5.4917228e-05 -8.4552119e-06 -5.6732469e-06 -0.00015062323 -395.14336 0 Loop time of 0.533405 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.143185467 -395.143359902 -395.143359902 Force two-norm initial, final = 0.368208 6.28865e-07 Force max component initial, final = 0.35087 1.80871e-07 Final line search alpha, max atom move = 1 1.80871e-07 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46986 | 0.46986 | 0.46986 | 0.0 | 88.09 Neigh | 0.0029998 | 0.0029998 | 0.0029998 | 0.0 | 0.56 Comm | 0.014198 | 0.014198 | 0.014198 | 0.0 | 2.66 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.10 Other | | 0.04569 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 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 : 1513061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513061 -395.12553 -395.12553 109.26721 265.52228 -70.420672 132.70003 -395.12553 0 1513100 -395.12601 -395.12601 2.7566921 24.190314 -8.1597544 -7.7604839 -395.12601 0 1513200 -395.12604 -395.12604 -0.031790925 -0.24350457 -0.10061037 0.24874216 -395.12604 0 1513300 -395.12604 -395.12604 0.38123109 -0.016384438 0.67655762 0.48352007 -395.12604 0 1513400 -395.12604 -395.12604 -0.040136511 -0.038322495 -0.041918841 -0.040168197 -395.12604 0 1513500 -395.12604 -395.12604 0.0004128098 0.0015574565 0.00055439536 -0.00087342244 -395.12604 0 1513600 -395.12604 -395.12604 0.00025130405 0.0013706433 -0.00019524052 -0.00042149063 -395.12604 0 1513700 -395.12604 -395.12604 4.3118098e-05 0.00012804068 -3.1892806e-05 3.3206421e-05 -395.12604 0 1513800 -395.12604 -395.12604 3.4298663e-07 3.563676e-07 3.3371198e-07 3.3888031e-07 -395.12604 0 1513900 -395.12604 -395.12604 4.8151381e-09 3.1721695e-09 6.8328872e-09 4.4403576e-09 -395.12604 0 1514000 -395.12604 -395.12604 3.245795e-09 4.397264e-09 -3.355481e-09 8.695602e-09 -395.12604 0 1514005 -395.12604 -395.12604 -4.6761929e-09 -7.7860553e-09 1.2268654e-09 -7.4693889e-09 -395.12604 0 Loop time of 0.897717 on 1 procs for 944 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 = -395.125533769 -395.126038787 -395.126038787 Force two-norm initial, final = 0.370757 1.32103e-11 Force max component initial, final = 0.318844 9.34851e-12 Final line search alpha, max atom move = 1 9.34851e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77013 | 0.77013 | 0.77013 | 0.0 | 85.79 Neigh | 0.025767 | 0.025767 | 0.025767 | 0.0 | 2.87 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 2.81 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.10 Other | | 0.07549 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 60 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 : 1514005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514005 -395.10149 -395.10149 102.44378 195.46809 -68.56261 180.42585 -395.10149 0 1514100 -395.10231 -395.10231 -3.2282276 -5.5535369 -3.0820272 -1.0491186 -395.10231 0 1514200 -395.10231 -395.10231 -0.5849768 0.46947091 -1.2315798 -0.99282156 -395.10231 0 1514300 -395.10231 -395.10231 0.37767246 0.57747608 0.6327557 -0.077214407 -395.10231 0 1514400 -395.10231 -395.10231 -0.014886167 -0.032488237 -0.021706239 0.009535975 -395.10231 0 1514500 -395.10231 -395.10231 0.0082951104 0.060699568 0.042426323 -0.07824056 -395.10231 0 1514571 -395.10231 -395.10231 -0.0021004513 -0.0057280788 0.0042433878 -0.0048166628 -395.10231 0 Loop time of 0.545828 on 1 procs for 566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101488759 -395.102314198 -395.102314198 Force two-norm initial, final = 0.339253 1.10614e-05 Force max component initial, final = 0.234771 6.87979e-06 Final line search alpha, max atom move = 1 6.87979e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45299 | 0.45299 | 0.45299 | 0.0 | 82.99 Neigh | 0.032896 | 0.032896 | 0.032896 | 0.0 | 6.03 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 2.90 Output | 0.00010467 | 0.00010467 | 0.00010467 | 0.0 | 0.02 Modify | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.10 Other | | 0.04346 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1514571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514571 -395.07091 -395.07091 69.152218 78.035192 -57.621045 187.04251 -395.07091 0 1514600 -395.07173 -395.07173 -21.502398 -30.272495 -0.80866213 -33.426036 -395.07173 0 1514700 -395.0718 -395.0718 -1.4440171 -3.5566586 -4.8037551 4.0283625 -395.0718 0 1514800 -395.07181 -395.07181 -0.28798025 0.063767599 0.42786007 -1.3555684 -395.07181 0 1514900 -395.07181 -395.07181 -0.37208164 -1.0452159 -0.37690983 0.30588086 -395.07181 0 1515000 -395.07181 -395.07181 0.016142519 0.014490396 0.040677792 -0.0067406314 -395.07181 0 1515100 -395.07181 -395.07181 0.062319155 0.064599054 0.086216876 0.036141535 -395.07181 0 1515200 -395.07181 -395.07181 -0.00024444533 -0.00010630614 0.00013105553 -0.00075808539 -395.07181 0 1515300 -395.07181 -395.07181 -1.3441023e-05 -3.394425e-05 1.1778062e-05 -1.8156881e-05 -395.07181 0 1515304 -395.07181 -395.07181 0.00026421068 2.6079824e-05 -6.8992256e-05 0.00083554448 -395.07181 0 Loop time of 0.688371 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 = -395.070909285 -395.071805962 -395.071805962 Force two-norm initial, final = 0.268036 1.03426e-06 Force max component initial, final = 0.224695 1.00368e-06 Final line search alpha, max atom move = 1 1.00368e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59405 | 0.59405 | 0.59405 | 0.0 | 86.30 Neigh | 0.017127 | 0.017127 | 0.017127 | 0.0 | 2.49 Comm | 0.019078 | 0.019078 | 0.019078 | 0.0 | 2.77 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.03 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.10 Other | | 0.05721 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1515304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515304 -395.03149 -395.03149 1.666512 -114.79898 -43.25371 163.05223 -395.03149 0 1515400 -395.0323 -395.0323 0.43062658 18.984074 -5.33518 -12.357014 -395.0323 0 1515500 -395.03231 -395.03231 0.19924847 0.47385628 0.30886592 -0.18497678 -395.03231 0 1515600 -395.03231 -395.03231 0.042623356 0.072012907 -0.020693819 0.076550979 -395.03231 0 1515675 -395.03231 -395.03231 0.016312 0.021632322 0.018896327 0.0084073491 -395.03231 0 Loop time of 0.383223 on 1 procs for 371 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 = -395.031492233 -395.032310398 -395.032310398 Force two-norm initial, final = 0.260252 4.04688e-05 Force max component initial, final = 0.195904 2.59973e-05 Final line search alpha, max atom move = 1 2.59973e-05 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32579 | 0.32579 | 0.32579 | 0.0 | 85.01 Neigh | 0.013494 | 0.013494 | 0.013494 | 0.0 | 3.52 Comm | 0.010926 | 0.010926 | 0.010926 | 0.0 | 2.85 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.02 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.10 Other | | 0.03256 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1515675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515675 -394.98251 -394.98251 -23.363609 -243.72547 -19.807965 193.44261 -394.98251 0 1515700 -394.98366 -394.98366 -16.700237 -13.436317 11.421879 -48.086272 -394.98366 0 1515800 -394.98374 -394.98374 -1.1445608 1.2724201 -1.5323051 -3.1737974 -394.98374 0 1515900 -394.98374 -394.98374 -1.1207278 -2.6264246 0.0034955697 -0.73925441 -394.98374 0 1516000 -394.98374 -394.98374 -0.92490613 -0.72590649 -2.1563432 0.10753128 -394.98374 0 1516100 -394.98374 -394.98374 0.052759239 0.075629138 -0.001670099 0.084318678 -394.98374 0 1516200 -394.98374 -394.98374 0.0097118862 0.0067885771 0.012744102 0.0096029792 -394.98374 0 1516300 -394.98374 -394.98374 0.0069319891 0.01280803 0.00093883392 0.0070491034 -394.98374 0 1516400 -394.98374 -394.98374 0.00082361797 0.00093102043 0.00098947485 0.00055035864 -394.98374 0 1516500 -394.98374 -394.98374 -1.0320537e-06 -6.8368909e-07 -1.5186723e-06 -8.9379957e-07 -394.98374 0 1516600 -394.98374 -394.98374 -1.573938e-07 -1.6688891e-07 -1.4578043e-07 -1.5951208e-07 -394.98374 0 1516700 -394.98374 -394.98374 2.1694635e-09 2.2870263e-09 -3.3301142e-10 4.5543755e-09 -394.98374 0 1516800 -394.98374 -394.98374 3.7017763e-10 3.2930723e-10 3.3206363e-10 4.4916203e-10 -394.98374 0 1516874 -394.98374 -394.98374 3.4868811e-10 -3.7927648e-11 1.0067123e-09 7.7279734e-11 -394.98374 0 Loop time of 1.15199 on 1 procs for 1199 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982511002 -394.983740276 -394.983740276 Force two-norm initial, final = 0.388448 1.5388e-12 Force max component initial, final = 0.292846 1.20951e-12 Final line search alpha, max atom move = 1 1.20951e-12 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0031 | 1.0031 | 1.0031 | 0.0 | 87.07 Neigh | 0.019359 | 0.019359 | 0.019359 | 0.0 | 1.68 Comm | 0.031611 | 0.031611 | 0.031611 | 0.0 | 2.74 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0012176 | 0.0012176 | 0.0012176 | 0.0 | 0.11 Other | | 0.09649 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 48 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 : 1516874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516874 -394.92926 -394.92926 57.988175 -156.26092 7.7338818 322.49156 -394.92926 0 1516900 -394.93181 -394.93181 3.6357427 -18.850394 8.0062068 21.751415 -394.93181 0 1517000 -394.93201 -394.93201 -3.4256823 -1.9630183 -1.7482602 -6.5657683 -394.93201 0 1517100 -394.93201 -394.93201 0.51034025 0.58224317 0.53988453 0.40889304 -394.93201 0 1517200 -394.93202 -394.93202 -0.0058096571 -0.67687784 0.088662966 0.5707859 -394.93202 0 1517300 -394.93202 -394.93202 -0.0088737053 0.0054596604 0.0057813158 -0.037862092 -394.93202 0 1517400 -394.93202 -394.93202 0.009266399 -0.021709641 0.022993606 0.026515232 -394.93202 0 1517500 -394.93202 -394.93202 0.0049060094 0.009655721 0.00269743 0.0023648773 -394.93202 0 1517600 -394.93202 -394.93202 -9.6485027e-06 1.9281541e-05 -2.8242984e-05 -1.9984066e-05 -394.93202 0 1517700 -394.93202 -394.93202 3.4464316e-07 8.1180388e-08 3.102955e-07 6.4245358e-07 -394.93202 0 1517726 -394.93202 -394.93202 1.3464847e-08 -1.6400868e-07 2.6642567e-07 -6.2022454e-08 -394.93202 0 Loop time of 0.800194 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 = -394.929262232 -394.932015528 -394.932015528 Force two-norm initial, final = 0.455166 3.97606e-10 Force max component initial, final = 0.387498 3.20161e-10 Final line search alpha, max atom move = 1 3.20161e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67123 | 0.67123 | 0.67123 | 0.0 | 83.88 Neigh | 0.042083 | 0.042083 | 0.042083 | 0.0 | 5.26 Comm | 0.02307 | 0.02307 | 0.02307 | 0.0 | 2.88 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.06289 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 103 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 : 1517726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517726 -394.95927 -394.95927 -75.025261 -53.096177 49.706267 -221.68587 -394.95927 0 1517800 -394.9599 -394.9599 -2.6041552 -3.3250443 -2.0883802 -2.3990413 -394.9599 0 1517900 -394.95993 -394.95993 0.26109086 0.40869071 0.018041857 0.35654002 -394.95993 0 1518000 -394.95993 -394.95993 -0.3701441 -0.33962609 -0.14643236 -0.62437385 -394.95993 0 1518100 -394.95993 -394.95993 -0.069424643 -0.088598357 -0.058175969 -0.061499604 -394.95993 0 1518200 -394.95993 -394.95993 -0.0015932115 -0.0026951152 -0.00063925798 -0.0014452614 -394.95993 0 1518300 -394.95993 -394.95993 -0.00021675392 -0.00031443656 -6.1803615e-05 -0.0002740216 -394.95993 0 1518326 -394.95993 -394.95993 -8.9147793e-05 -0.00027217956 5.6237953e-05 -5.1501769e-05 -394.95993 0 Loop time of 0.567013 on 1 procs for 600 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 = -394.959265014 -394.959927024 -394.959927024 Force two-norm initial, final = 0.286834 3.78787e-07 Force max component initial, final = 0.266428 3.27064e-07 Final line search alpha, max atom move = 1 3.27064e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48095 | 0.48095 | 0.48095 | 0.0 | 84.82 Neigh | 0.024166 | 0.024166 | 0.024166 | 0.0 | 4.26 Comm | 0.016151 | 0.016151 | 0.016151 | 0.0 | 2.85 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.09 Other | | 0.04512 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1518326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518326 -394.91046 -394.91046 110.58291 -36.307069 -4.6710216 372.72683 -394.91046 0 1518400 -394.91345 -394.91345 -19.323875 -21.084233 -26.962619 -9.9247737 -394.91345 0 1518500 -394.91349 -394.91349 -0.045300123 -0.1858146 -0.005956381 0.055870616 -394.91349 0 1518600 -394.91349 -394.91349 -0.31268387 -0.24139833 -0.4003802 -0.29627308 -394.91349 0 1518700 -394.91349 -394.91349 -0.001045283 -0.0003760418 0.0017987887 -0.0045585958 -394.91349 0 1518800 -394.91349 -394.91349 -0.00017020083 -0.00023164281 -0.00016305583 -0.00011590384 -394.91349 0 1518900 -394.91349 -394.91349 -1.3689621e-05 -1.2434207e-05 -4.7100057e-06 -2.3924649e-05 -394.91349 0 1519000 -394.91349 -394.91349 -5.0062617e-07 -5.2661884e-07 -4.3676377e-07 -5.3849588e-07 -394.91349 0 1519085 -394.91349 -394.91349 9.8493195e-08 3.3623942e-07 -1.513001e-07 1.1054026e-07 -394.91349 0 Loop time of 0.748192 on 1 procs for 759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.910458559 -394.913488367 -394.913488367 Force two-norm initial, final = 0.476688 4.64987e-10 Force max component initial, final = 0.447884 4.04206e-10 Final line search alpha, max atom move = 1 4.04206e-10 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6312 | 0.6312 | 0.6312 | 0.0 | 84.36 Neigh | 0.035629 | 0.035629 | 0.035629 | 0.0 | 4.76 Comm | 0.021047 | 0.021047 | 0.021047 | 0.0 | 2.81 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.02 Modify | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.09 Other | | 0.0595 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1519085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519085 -394.86851 -394.86851 103.70688 -10.253478 -8.7445929 330.11872 -394.86851 0 1519100 -394.87034 -394.87034 128.40963 113.08823 203.07148 69.069183 -394.87034 0 1519200 -394.87071 -394.87071 11.218013 6.1525164 16.736203 10.765319 -394.87071 0 1519300 -394.87073 -394.87073 -0.43803384 -0.74992443 -0.44481959 -0.11935749 -394.87073 0 1519400 -394.87073 -394.87073 -0.25953438 -0.30073084 -0.18986416 -0.28800814 -394.87073 0 1519500 -394.87073 -394.87073 -0.21176535 0.070956725 -0.32710462 -0.37914816 -394.87073 0 1519600 -394.87073 -394.87073 -0.0071657897 -0.038282134 0.0070091249 0.0097756397 -394.87073 0 1519700 -394.87073 -394.87073 -0.0050667533 0.028284631 -0.03290049 -0.010584401 -394.87073 0 1519800 -394.87073 -394.87073 -0.012854581 0.037454841 0.054541565 -0.13056015 -394.87073 0 1519900 -394.87073 -394.87073 0.0087943962 0.0066390523 0.0097125898 0.010031546 -394.87073 0 1520000 -394.87073 -394.87073 0.00030219251 0.00040354154 -0.00057813682 0.0010811728 -394.87073 0 1520100 -394.87073 -394.87073 2.0820646e-05 -1.3788414e-05 0.00013984458 -6.3594227e-05 -394.87073 0 1520200 -394.87073 -394.87073 -3.0323268e-07 -2.9098332e-06 4.4722176e-06 -2.4720824e-06 -394.87073 0 1520259 -394.87073 -394.87073 -3.6189482e-08 1.2430224e-08 -2.8841897e-08 -9.2156773e-08 -394.87073 0 Loop time of 1.16232 on 1 procs for 1174 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.868510284 -394.870725391 -394.870725391 Force two-norm initial, final = 0.419901 1.17456e-10 Force max component initial, final = 0.396786 1.10757e-10 Final line search alpha, max atom move = 1 1.10757e-10 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99961 | 0.99961 | 0.99961 | 0.0 | 86.00 Neigh | 0.032404 | 0.032404 | 0.032404 | 0.0 | 2.79 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 2.77 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.0011742 | 0.0011742 | 0.0011742 | 0.0 | 0.10 Other | | 0.09665 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 79 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 : 1520259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520259 -394.82939 -394.82939 103.8946 3.6094037 -11.650888 319.72528 -394.82939 0 1520300 -394.83116 -394.83116 -38.467176 -42.182264 -52.544525 -20.67474 -394.83116 0 1520400 -394.83124 -394.83124 -1.8097935 -7.1733684 -3.0608406 4.8048284 -394.83124 0 1520500 -394.83124 -394.83124 -0.20620902 -0.14360855 -0.41101064 -0.064007852 -394.83124 0 1520600 -394.83124 -394.83124 -0.011874574 0.028743748 -0.12021213 0.055844657 -394.83124 0 1520700 -394.83124 -394.83124 -0.0013590755 -9.566766e-05 -0.0027686371 -0.0012129219 -394.83124 0 1520800 -394.83124 -394.83124 -3.9687801e-06 -1.2308992e-05 2.0682871e-06 -1.6656352e-06 -394.83124 0 1520900 -394.83124 -394.83124 -6.3174955e-06 -6.5833703e-06 -4.8985465e-06 -7.4705696e-06 -394.83124 0 1521000 -394.83124 -394.83124 -1.1636566e-08 -1.2574069e-07 2.7604548e-07 -1.8521449e-07 -394.83124 0 1521100 -394.83124 -394.83124 -1.3713688e-08 -1.8030463e-08 -1.1149306e-08 -1.1961293e-08 -394.83124 0 1521129 -394.83124 -394.83124 -2.0565592e-09 -1.10435e-09 -4.8434515e-09 -2.2187613e-10 -394.83124 0 Loop time of 0.832305 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 = -394.829392618 -394.831238309 -394.831238309 Force two-norm initial, final = 0.403638 6.86339e-12 Force max component initial, final = 0.384378 5.8242e-12 Final line search alpha, max atom move = 1 5.8242e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7171 | 0.7171 | 0.7171 | 0.0 | 86.16 Neigh | 0.023557 | 0.023557 | 0.023557 | 0.0 | 2.83 Comm | 0.022804 | 0.022804 | 0.022804 | 0.0 | 2.74 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.02 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.10 Other | | 0.06784 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1521129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521129 -394.7946 -394.7946 113.56359 28.822601 -11.328987 323.19717 -394.7946 0 1521200 -394.79622 -394.79622 21.388353 22.964411 26.453746 14.746901 -394.79622 0 1521300 -394.79624 -394.79624 -0.15367786 -0.026782746 -0.078646659 -0.35560417 -394.79624 0 1521400 -394.79624 -394.79624 0.062984212 0.042029793 0.05371444 0.093208402 -394.79624 0 1521500 -394.79624 -394.79624 -0.015543399 -0.011439417 -0.018978565 -0.016212214 -394.79624 0 1521600 -394.79624 -394.79624 -0.0065429505 -0.030977139 -0.0014363165 0.012784604 -394.79624 0 1521700 -394.79624 -394.79624 -0.0048239132 -0.0057401856 -0.0061829551 -0.002548599 -394.79624 0 1521800 -394.79624 -394.79624 -0.0053397813 -0.0070439927 -0.0025846326 -0.0063907186 -394.79624 0 1521900 -394.79624 -394.79624 -2.5267272e-05 0.00015256677 -8.2802104e-05 -0.00014556648 -394.79624 0 1522000 -394.79624 -394.79624 -5.918158e-07 1.2936493e-06 -3.9972413e-06 9.2814466e-07 -394.79624 0 1522100 -394.79624 -394.79624 -4.1527329e-10 -3.7803493e-09 9.8566537e-09 -7.3221243e-09 -394.79624 0 1522200 -394.79624 -394.79624 -1.5227414e-09 -2.2436614e-09 4.3435888e-10 -2.7589218e-09 -394.79624 0 1522300 -394.79624 -394.79624 -8.1905335e-10 -5.9285716e-10 -3.6148995e-10 -1.5028129e-09 -394.79624 0 1522336 -394.79624 -394.79624 8.0091395e-10 7.7586143e-10 8.0420958e-10 8.2267084e-10 -394.79624 0 Loop time of 1.15879 on 1 procs for 1207 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 = -394.794599048 -394.796241451 -394.796241451 Force two-norm initial, final = 0.405994 1.78961e-12 Force max component initial, final = 0.388634 9.89157e-13 Final line search alpha, max atom move = 1 9.89157e-13 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99803 | 0.99803 | 0.99803 | 0.0 | 86.13 Neigh | 0.032515 | 0.032515 | 0.032515 | 0.0 | 2.81 Comm | 0.031514 | 0.031514 | 0.031514 | 0.0 | 2.72 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.02 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.10 Other | | 0.09533 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 80 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 : 1522336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522336 -394.76585 -394.76585 122.35149 63.929297 -8.5987972 311.72398 -394.76585 0 1522400 -394.76717 -394.76717 -0.56771333 0.67061329 0.60787173 -2.981625 -394.76717 0 1522500 -394.76721 -394.76721 -1.4158822 -4.5110005 -0.26278226 0.52613617 -394.76721 0 1522600 -394.76721 -394.76721 -0.18845048 0.15470119 0.010863274 -0.73091592 -394.76721 0 1522700 -394.76721 -394.76721 0.22281005 0.34643996 0.15369989 0.16829031 -394.76721 0 1522800 -394.76721 -394.76721 0.015618599 0.044183601 0.047534651 -0.044862455 -394.76721 0 1522900 -394.76721 -394.76721 0.041227102 0.061752308 -5.4407206e-05 0.061983405 -394.76721 0 1523000 -394.76721 -394.76721 0.0052141873 -0.0054477153 0.0090658663 0.012024411 -394.76721 0 1523100 -394.76721 -394.76721 0.011237747 0.020165379 0.0038482631 0.0096995994 -394.76721 0 1523200 -394.76721 -394.76721 6.919608e-05 0.0001750077 0.00015103225 -0.00011845171 -394.76721 0 1523300 -394.76721 -394.76721 3.0042237e-07 1.0528713e-06 -2.4018834e-06 2.2502792e-06 -394.76721 0 1523400 -394.76721 -394.76721 2.497016e-08 -1.8394564e-07 1.8345419e-07 7.5401926e-08 -394.76721 0 1523451 -394.76721 -394.76721 -1.2918809e-08 8.2957769e-09 8.5661182e-08 -1.3271339e-07 -394.76721 0 Loop time of 1.00652 on 1 procs for 1115 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 = -394.765845835 -394.767211409 -394.767211409 Force two-norm initial, final = 0.39508 1.91116e-10 Force max component initial, final = 0.374921 1.5961e-10 Final line search alpha, max atom move = 1 1.5961e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86884 | 0.86884 | 0.86884 | 0.0 | 86.32 Neigh | 0.030243 | 0.030243 | 0.030243 | 0.0 | 3.00 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 2.68 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00095034 | 0.00095034 | 0.00095034 | 0.0 | 0.09 Other | | 0.0793 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 75 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 : 1523451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523451 -394.74429 -394.74429 120.55482 91.052671 -5.1512134 275.76301 -394.74429 0 1523500 -394.7452 -394.7452 -0.80245926 1.6275796 3.1852912 -7.2202486 -394.7452 0 1523600 -394.74526 -394.74526 -1.0196816 -0.0052957071 -1.1575841 -1.8961649 -394.74526 0 1523700 -394.74526 -394.74526 0.38752877 0.17679818 0.65538134 0.33040678 -394.74526 0 1523800 -394.74526 -394.74526 -0.033383338 -0.09703085 0.03074147 -0.033860632 -394.74526 0 1523900 -394.74526 -394.74526 0.021454577 -0.049165028 0.048348891 0.065179868 -394.74526 0 1523989 -394.74526 -394.74526 0.00061188264 -4.9425687e-05 0.0060488815 -0.0041638079 -394.74526 0 Loop time of 0.527679 on 1 procs for 538 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 = -394.744292082 -394.745258701 -394.745258701 Force two-norm initial, final = 0.357964 1.33019e-05 Force max component initial, final = 0.331746 7.27918e-06 Final line search alpha, max atom move = 1 7.27918e-06 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44188 | 0.44188 | 0.44188 | 0.0 | 83.74 Neigh | 0.029042 | 0.029042 | 0.029042 | 0.0 | 5.50 Comm | 0.014964 | 0.014964 | 0.014964 | 0.0 | 2.84 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.09 Other | | 0.0412 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1523989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523989 -394.73056 -394.73056 101.68931 94.140479 -2.7634647 213.6909 -394.73056 0 1524000 -394.73094 -394.73094 8.5135606 -52.901673 83.494947 -5.0525918 -394.73094 0 1524100 -394.73107 -394.73107 1.430229 1.0084341 3.7797773 -0.49752435 -394.73107 0 1524200 -394.73107 -394.73107 0.067187382 0.0070958261 0.39260041 -0.19813409 -394.73107 0 1524300 -394.73107 -394.73107 0.059498913 0.12857754 0.0061738401 0.043745359 -394.73107 0 1524400 -394.73107 -394.73107 -0.022375026 -0.016018924 -0.023888287 -0.027217868 -394.73107 0 1524454 -394.73107 -394.73107 0.00029064484 0.0012401931 0.00040369249 -0.00077195104 -394.73107 0 Loop time of 0.474135 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 = -394.730562103 -394.731071194 -394.731071194 Force two-norm initial, final = 0.285834 4.28131e-06 Force max component initial, final = 0.25713 1.49245e-06 Final line search alpha, max atom move = 1 1.49245e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38848 | 0.38848 | 0.38848 | 0.0 | 81.93 Neigh | 0.03441 | 0.03441 | 0.03441 | 0.0 | 7.26 Comm | 0.01382 | 0.01382 | 0.01382 | 0.0 | 2.91 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.03 Modify | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.10 Other | | 0.03684 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 73 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 : 1524454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524454 -394.72458 -394.72458 57.407496 56.951688 -5.4222985 120.6931 -394.72458 0 1524500 -394.7247 -394.7247 -4.6397982 -4.2609341 -2.62202 -7.0364406 -394.7247 0 1524600 -394.72471 -394.72471 0.31040731 0.15375747 -0.028572544 0.806037 -394.72471 0 1524700 -394.72471 -394.72471 0.63504234 1.1297511 -0.3866848 1.1620607 -394.72471 0 1524800 -394.72471 -394.72471 0.1621174 0.0059328874 0.42308006 0.057339235 -394.72471 0 1524900 -394.72471 -394.72471 0.25481634 0.43209468 -0.051056188 0.38341054 -394.72471 0 1525000 -394.72471 -394.72471 0.14755219 0.11602963 0.11627136 0.21035558 -394.72471 0 1525100 -394.72471 -394.72471 0.07880533 0.075506843 0.053771871 0.10713728 -394.72471 0 1525200 -394.72471 -394.72471 0.067238809 0.10626797 0.041668914 0.053779542 -394.72471 0 1525300 -394.72471 -394.72471 0.03064827 0.039276577 0.026732524 0.02593571 -394.72471 0 1525400 -394.72471 -394.72471 0.034860685 0.041464496 0.03390135 0.02921621 -394.72471 0 1525500 -394.72471 -394.72471 0.027597952 0.029984806 0.018900992 0.033908056 -394.72471 0 1525600 -394.72471 -394.72471 0.010929523 0.019107794 -0.00050093637 0.014181712 -394.72471 0 1525700 -394.72471 -394.72471 0.019370072 0.025364087 0.016040384 0.016705744 -394.72471 0 1525800 -394.72471 -394.72471 0.018984171 0.021246743 0.034190711 0.0015150584 -394.72471 0 1525900 -394.72471 -394.72471 -0.00031947054 -0.001007583 0.00053362696 -0.00048445554 -394.72471 0 1526000 -394.72471 -394.72471 1.1193029e-05 -9.3160322e-05 0.0001269006 -1.6118848e-07 -394.72471 0 1526100 -394.72471 -394.72471 5.7017264e-08 -1.8683042e-06 4.1502359e-07 1.6243324e-06 -394.72471 0 1526200 -394.72471 -394.72471 -2.4186839e-08 -1.5804293e-07 -1.4203831e-07 2.2752072e-07 -394.72471 0 1526290 -394.72471 -394.72471 -1.4871351e-09 1.9586e-09 -1.2328287e-09 -5.1871765e-09 -394.72471 0 Loop time of 1.72779 on 1 procs for 1836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.72457816 -394.724708024 -394.724708024 Force two-norm initial, final = 0.162384 7.88575e-12 Force max component initial, final = 0.145254 6.24269e-12 Final line search alpha, max atom move = 1 6.24269e-12 Iterations, force evaluations = 1836 3672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5247 | 1.5247 | 1.5247 | 0.0 | 88.25 Neigh | 0.012859 | 0.012859 | 0.012859 | 0.0 | 0.74 Comm | 0.045505 | 0.045505 | 0.045505 | 0.0 | 2.63 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.02 Modify | 0.0016761 | 0.0016761 | 0.0016761 | 0.0 | 0.10 Other | | 0.1427 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 1526290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526290 -394.72589 -394.72589 2.5016664 -0.22185666 -8.5116961 16.238552 -394.72589 0 1526300 -394.72591 -394.72591 -9.4834627 -27.692005 -9.695659 8.9372755 -394.72591 0 1526400 -394.72592 -394.72592 0.54856567 0.98170937 0.021452496 0.64253515 -394.72592 0 1526500 -394.72592 -394.72592 -0.048792498 -0.047595561 -0.21092767 0.11214574 -394.72592 0 1526600 -394.72592 -394.72592 -0.047314974 -0.039330991 -0.040606398 -0.062007532 -394.72592 0 1526696 -394.72592 -394.72592 -0.00033891233 -0.00022534518 0.00029899547 -0.0010903873 -394.72592 0 Loop time of 0.37556 on 1 procs for 406 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 = -394.725886827 -394.725916607 -394.725916607 Force two-norm initial, final = 0.0277432 2.78301e-06 Force max component initial, final = 0.019545 1.31237e-06 Final line search alpha, max atom move = 1 1.31237e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33067 | 0.33067 | 0.33067 | 0.0 | 88.05 Neigh | 0.0041585 | 0.0041585 | 0.0041585 | 0.0 | 1.11 Comm | 0.0099125 | 0.0099125 | 0.0099125 | 0.0 | 2.64 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.09 Other | | 0.03037 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1526696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526696 -394.73456 -394.73456 -40.168584 -39.419279 -4.0388218 -77.04765 -394.73456 0 1526700 -394.73463 -394.73463 -181.14699 -156.52533 -276.37675 -110.5389 -394.73463 0 1526800 -394.73479 -394.73479 -2.0113388 -2.178525 -1.1736235 -2.681868 -394.73479 0 1526900 -394.7348 -394.7348 0.080739695 0.013554795 0.20759049 0.021073805 -394.7348 0 1527000 -394.7348 -394.7348 0.034645206 0.043392163 0.01711643 0.043427024 -394.7348 0 1527100 -394.7348 -394.7348 0.0015345856 0.0035307169 -0.00024326523 0.0013163051 -394.7348 0 1527200 -394.7348 -394.7348 0.00034118838 0.00025813706 0.00045322628 0.00031220182 -394.7348 0 1527300 -394.7348 -394.7348 7.7963294e-05 5.3468806e-05 8.4982453e-05 9.5438622e-05 -394.7348 0 1527400 -394.7348 -394.7348 1.4691845e-07 4.2946848e-06 -4.3309257e-05 3.9455328e-05 -394.7348 0 1527500 -394.7348 -394.7348 3.4597121e-09 4.2755097e-09 4.9431461e-09 1.1604803e-09 -394.7348 0 1527600 -394.7348 -394.7348 4.2093962e-09 2.161514e-09 7.7018884e-09 2.7647864e-09 -394.7348 0 1527621 -394.7348 -394.7348 -4.5584892e-09 -8.0223638e-09 -2.0895123e-09 -3.5635914e-09 -394.7348 0 Loop time of 0.890839 on 1 procs for 925 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 = -394.734560727 -394.734795315 -394.734795315 Force two-norm initial, final = 0.112852 1.71121e-11 Force max component initial, final = 0.0927351 9.6553e-12 Final line search alpha, max atom move = 1 9.6553e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77806 | 0.77806 | 0.77806 | 0.0 | 87.34 Neigh | 0.014585 | 0.014585 | 0.014585 | 0.0 | 1.64 Comm | 0.023721 | 0.023721 | 0.023721 | 0.0 | 2.66 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.10 Other | | 0.07337 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1527621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527621 -394.75104 -394.75104 -65.429115 -48.437415 7.1894479 -155.03938 -394.75104 0 1527700 -394.75165 -394.75165 -25.070976 -26.357281 -23.422954 -25.432693 -394.75165 0 1527800 -394.75166 -394.75166 -0.12039282 0.021357906 -0.24993161 -0.13260475 -394.75166 0 1527900 -394.75166 -394.75166 -0.03837475 -0.074021149 -0.017723881 -0.023379221 -394.75166 0 1528000 -394.75166 -394.75166 -0.084331681 -0.16586941 -0.17288388 0.08575825 -394.75166 0 1528100 -394.75166 -394.75166 -0.1427355 -0.0092582506 -0.33572916 -0.083219085 -394.75166 0 1528200 -394.75166 -394.75166 -0.0047395939 -0.0053672134 -0.00080917624 -0.008042392 -394.75166 0 1528300 -394.75166 -394.75166 -0.0063295624 -0.0037802068 -0.014628506 -0.00057997401 -394.75166 0 1528400 -394.75166 -394.75166 -0.0025545752 -0.00066189831 -0.0051889943 -0.0018128331 -394.75166 0 1528500 -394.75166 -394.75166 -9.718909e-07 6.7333353e-07 -4.3914096e-06 8.024034e-07 -394.75166 0 1528600 -394.75166 -394.75166 1.7261463e-06 2.1419762e-06 1.2815215e-06 1.7549411e-06 -394.75166 0 1528700 -394.75166 -394.75166 -9.2306197e-08 -1.3882957e-08 -1.4491001e-07 -1.1812562e-07 -394.75166 0 1528800 -394.75166 -394.75166 1.3400432e-09 3.8265346e-09 5.6937029e-10 -3.7577523e-10 -394.75166 0 1528848 -394.75166 -394.75166 1.1434717e-09 9.5057617e-10 3.146672e-10 2.1651719e-09 -394.75166 0 Loop time of 1.19115 on 1 procs for 1227 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.751035883 -394.751659137 -394.751659137 Force two-norm initial, final = 0.206685 3.77544e-12 Force max component initial, final = 0.186589 2.60576e-12 Final line search alpha, max atom move = 1 2.60576e-12 Iterations, force evaluations = 1227 2454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0411 | 1.0411 | 1.0411 | 0.0 | 87.41 Neigh | 0.018693 | 0.018693 | 0.018693 | 0.0 | 1.57 Comm | 0.031564 | 0.031564 | 0.031564 | 0.0 | 2.65 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.10 Other | | 0.09832 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1528848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528848 -394.77575 -394.77575 -80.03128 -37.303476 17.401213 -220.19158 -394.77575 0 1528900 -394.7768 -394.7768 0.24225564 -4.0080769 3.0881902 1.6466536 -394.7768 0 1529000 -394.77684 -394.77684 0.14719732 0.14892261 0.14306344 0.14960592 -394.77684 0 1529100 -394.77684 -394.77684 0.13548207 0.035316643 0.75038754 -0.37925797 -394.77684 0 1529200 -394.77684 -394.77684 0.0034374692 0.00452436 0.0057313682 5.6679437e-05 -394.77684 0 1529300 -394.77684 -394.77684 0.0048759373 0.0089551035 0.0032566789 0.0024160293 -394.77684 0 1529396 -394.77684 -394.77684 0.0038525338 0.004443249 0.0028624732 0.0042518792 -394.77684 0 Loop time of 0.534302 on 1 procs for 548 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 = -394.775754484 -394.776838202 -394.776838202 Force two-norm initial, final = 0.282755 1.15329e-05 Force max component initial, final = 0.264957 5.34566e-06 Final line search alpha, max atom move = 1 5.34566e-06 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45834 | 0.45834 | 0.45834 | 0.0 | 85.78 Neigh | 0.01775 | 0.01775 | 0.01775 | 0.0 | 3.32 Comm | 0.01464 | 0.01464 | 0.01464 | 0.0 | 2.74 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.10 Other | | 0.04293 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1529396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529396 -394.80896 -394.80896 -92.707703 -22.490896 20.702425 -276.33464 -394.80896 0 1529400 -394.80925 -394.80925 -396.73147 -425.30069 -541.99351 -222.9002 -394.80925 0 1529500 -394.81051 -394.81051 1.2450495 -6.6382228 4.5111392 5.8622321 -394.81051 0 1529600 -394.81052 -394.81052 -0.29197432 -0.27285308 -0.30336755 -0.29970233 -394.81052 0 1529700 -394.81052 -394.81052 0.054768578 -0.015524949 0.18448822 -0.004657537 -394.81052 0 1529730 -394.81052 -394.81052 -0.017814046 -0.009068996 0.014877499 -0.05925064 -394.81052 0 Loop time of 0.342136 on 1 procs for 334 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 = -394.808960676 -394.81051921 -394.81051921 Force two-norm initial, final = 0.349283 7.54176e-05 Force max component initial, final = 0.332448 7.12881e-05 Final line search alpha, max atom move = 1 7.12881e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28432 | 0.28432 | 0.28432 | 0.0 | 83.10 Neigh | 0.020586 | 0.020586 | 0.020586 | 0.0 | 6.02 Comm | 0.0097315 | 0.0097315 | 0.0097315 | 0.0 | 2.84 Output | 8.2493e-05 | 8.2493e-05 | 8.2493e-05 | 0.0 | 0.02 Modify | 0.00030804 | 0.00030804 | 0.00030804 | 0.0 | 0.09 Other | | 0.02711 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1529730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529730 -394.85055 -394.85055 -110.28534 -16.693842 15.02442 -329.1866 -394.85055 0 1529800 -394.85257 -394.85257 15.486762 38.473834 15.853335 -7.8668814 -394.85257 0 1529900 -394.85263 -394.85263 -0.48208563 1.0076923 -1.7306618 -0.72328737 -394.85263 0 1530000 -394.85263 -394.85263 0.44487571 0.68055447 0.51596262 0.13811003 -394.85263 0 1530100 -394.85263 -394.85263 -0.10224922 -0.20048085 -0.17496014 0.068693322 -394.85263 0 1530200 -394.85263 -394.85263 0.047917309 0.073445506 0.067735438 0.0025709836 -394.85263 0 1530294 -394.85263 -394.85263 -0.0045747721 -0.00091288408 -0.0023142304 -0.010497202 -394.85263 0 Loop time of 0.539441 on 1 procs for 564 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 = -394.850549442 -394.852626271 -394.852626271 Force two-norm initial, final = 0.412978 1.37578e-05 Force max component initial, final = 0.395942 1.26273e-05 Final line search alpha, max atom move = 1 1.26273e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45507 | 0.45507 | 0.45507 | 0.0 | 84.36 Neigh | 0.027465 | 0.027465 | 0.027465 | 0.0 | 5.09 Comm | 0.014996 | 0.014996 | 0.014996 | 0.0 | 2.78 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.02 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.09 Other | | 0.04132 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1530294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530294 -394.90051 -394.90051 -129.97818 -7.1665272 4.1126392 -386.88064 -394.90051 0 1530300 -394.90233 -394.90233 46.367954 205.15094 32.058517 -98.105592 -394.90233 0 1530400 -394.9033 -394.9033 45.584089 46.522447 50.298233 39.931587 -394.9033 0 1530500 -394.90332 -394.90332 -0.57987435 -1.1913917 -0.94052557 0.39229422 -394.90332 0 1530600 -394.90332 -394.90332 0.67210416 -0.6731825 0.67621199 2.013283 -394.90332 0 1530692 -394.90332 -394.90332 0.015893169 0.01974214 0.01172922 0.016208147 -394.90332 0 Loop time of 0.421876 on 1 procs for 398 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 = -394.900511736 -394.903319487 -394.903319487 Force two-norm initial, final = 0.48305 3.39603e-05 Force max component initial, final = 0.46521 2.37299e-05 Final line search alpha, max atom move = 1 2.37299e-05 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34814 | 0.34814 | 0.34814 | 0.0 | 82.52 Neigh | 0.027693 | 0.027693 | 0.027693 | 0.0 | 6.56 Comm | 0.012101 | 0.012101 | 0.012101 | 0.0 | 2.87 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.02 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.08 Other | | 0.03351 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1530692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530692 -394.9599 -394.9599 -147.01466 23.195061 -6.1924564 -458.04659 -394.9599 0 1530700 -394.96236 -394.96236 -13.666101 -32.428028 -26.871275 18.301001 -394.96236 0 1530800 -394.96376 -394.96376 1.9137566 1.8760161 -15.151286 19.01654 -394.96376 0 1530900 -394.96381 -394.96381 0.013829546 0.49674908 -0.21577375 -0.23948669 -394.96381 0 1531000 -394.96381 -394.96381 -0.32026171 -0.52679466 -0.43021327 -0.0037771836 -394.96381 0 1531100 -394.96381 -394.96381 -0.041050254 -0.012240948 -0.61099824 0.50008843 -394.96381 0 1531200 -394.96381 -394.96381 0.0040210335 0.0070136908 0.0025356003 0.0025138095 -394.96381 0 1531300 -394.96381 -394.96381 0.0011960472 0.00028840282 0.001595203 0.0017045358 -394.96381 0 1531400 -394.96381 -394.96381 0.0091888302 0.015600024 0.0033300783 0.0086363878 -394.96381 0 1531500 -394.96381 -394.96381 -3.7362933e-05 -8.2228881e-06 -5.1723588e-05 -5.2142321e-05 -394.96381 0 1531600 -394.96381 -394.96381 5.4668581e-08 4.8749427e-07 -1.0171999e-06 6.937114e-07 -394.96381 0 1531700 -394.96381 -394.96381 3.2483752e-09 1.4907841e-10 2.5626348e-08 -1.6030301e-08 -394.96381 0 1531727 -394.96381 -394.96381 1.9473769e-08 -1.0477506e-09 -8.9608632e-09 6.8429921e-08 -394.96381 0 Loop time of 1.03595 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.959902846 -394.963812429 -394.963812429 Force two-norm initial, final = 0.571871 8.32742e-11 Force max component initial, final = 0.550606 8.22735e-11 Final line search alpha, max atom move = 1 8.22735e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87043 | 0.87043 | 0.87043 | 0.0 | 84.02 Neigh | 0.052224 | 0.052224 | 0.052224 | 0.0 | 5.04 Comm | 0.029685 | 0.029685 | 0.029685 | 0.0 | 2.87 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.09 Other | | 0.08243 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1531727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531727 -395.02755 -395.02755 -75.769818 154.50041 10.464325 -392.27419 -395.02755 0 1531800 -395.03006 -395.03006 -17.897391 -28.986684 -22.131296 -2.5741934 -395.03006 0 1531900 -395.03011 -395.03011 0.31358671 0.64166788 -0.43201193 0.73110419 -395.03011 0 1532000 -395.03011 -395.03011 -0.51018293 -0.29637345 -0.65041461 -0.58376072 -395.03011 0 1532100 -395.03011 -395.03011 -0.97947581 -0.79515457 0.04852166 -2.1917945 -395.03011 0 1532200 -395.03011 -395.03011 -0.31021158 0.0019283015 -0.35464704 -0.577916 -395.03011 0 1532300 -395.03011 -395.03011 -0.50936605 -0.58565173 -0.93572838 -0.0067180245 -395.03011 0 1532400 -395.03011 -395.03011 -0.17421203 0.22173595 -0.17571732 -0.56865472 -395.03011 0 1532500 -395.03011 -395.03011 -0.075122536 -0.00043590848 -0.15478859 -0.070143112 -395.03011 0 1532600 -395.03011 -395.03011 -0.00031398269 0.0087181132 -0.0038714904 -0.0057885709 -395.03011 0 1532700 -395.03011 -395.03011 -0.017647856 -0.024566973 -0.015419374 -0.012957221 -395.03011 0 1532800 -395.03011 -395.03011 -0.055434174 -0.075539187 0.070100174 -0.16086351 -395.03011 0 1532900 -395.03011 -395.03011 -0.00041380342 -0.00040588012 -0.00063278312 -0.00020274702 -395.03011 0 1533000 -395.03011 -395.03011 -9.8758326e-05 -0.00027202297 0.0010605617 -0.0010848137 -395.03011 0 1533100 -395.03011 -395.03011 -4.835768e-06 -5.7916639e-06 -9.0065013e-06 2.908612e-07 -395.03011 0 1533200 -395.03011 -395.03011 3.136312e-09 3.4732095e-08 9.510489e-08 -1.2042805e-07 -395.03011 0 1533282 -395.03011 -395.03011 -9.3626282e-10 -2.9168767e-09 -1.7276217e-10 2.8085039e-10 -395.03011 0 Loop time of 1.48421 on 1 procs for 1555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.027548222 -395.030110724 -395.030110724 Force two-norm initial, final = 0.523649 4.50372e-12 Force max component initial, final = 0.471371 3.5033e-12 Final line search alpha, max atom move = 1 3.5033e-12 Iterations, force evaluations = 1555 3110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2801 | 1.2801 | 1.2801 | 0.0 | 86.25 Neigh | 0.042882 | 0.042882 | 0.042882 | 0.0 | 2.89 Comm | 0.040615 | 0.040615 | 0.040615 | 0.0 | 2.74 Output | 0.0003376 | 0.0003376 | 0.0003376 | 0.0 | 0.02 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.09 Other | | 0.1189 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 104 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 : 1533282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533282 -395.09005 -395.09005 2.1767667 227.95759 40.543258 -261.97055 -395.09005 0 1533300 -395.09103 -395.09103 -8.519065 1.1095945 -5.9924658 -20.674324 -395.09103 0 1533400 -395.09115 -395.09115 -3.8414474 -6.158765 -1.1712039 -4.1943731 -395.09115 0 1533500 -395.09116 -395.09116 -0.32420525 -0.48040691 -0.39525217 -0.096956659 -395.09116 0 1533600 -395.09116 -395.09116 0.16531968 -0.093665432 -0.15361531 0.74323977 -395.09116 0 1533700 -395.09116 -395.09116 -0.14193594 -0.066461993 -0.27948365 -0.079862189 -395.09116 0 1533800 -395.09116 -395.09116 -0.027075752 -0.053375219 0.0010597208 -0.028911758 -395.09116 0 1533900 -395.09116 -395.09116 -0.020479882 0.01566392 -0.072389829 -0.0047137366 -395.09116 0 1534000 -395.09116 -395.09116 -0.0031236818 -0.0019287603 -0.0023174213 -0.0051248639 -395.09116 0 1534048 -395.09116 -395.09116 -0.012158737 -0.036864706 0.0073853459 -0.0069968511 -395.09116 0 Loop time of 0.774738 on 1 procs for 766 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 = -395.090046923 -395.091157456 -395.091157456 Force two-norm initial, final = 0.429239 4.76898e-05 Force max component initial, final = 0.314736 4.42722e-05 Final line search alpha, max atom move = 1 4.42722e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6537 | 0.6537 | 0.6537 | 0.0 | 84.38 Neigh | 0.036801 | 0.036801 | 0.036801 | 0.0 | 4.75 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 2.83 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.09 Other | | 0.06143 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1534048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534048 -395.14188 -395.14188 -31.015573 95.366055 48.981662 -237.39444 -395.14188 0 1534100 -395.14276 -395.14276 -1.0602741 -4.2941423 -1.9094152 3.0227352 -395.14276 0 1534200 -395.14279 -395.14279 0.25850467 0.49407546 0.16014063 0.12129793 -395.14279 0 1534300 -395.14279 -395.14279 0.47902669 0.011701349 0.3206741 1.1047046 -395.14279 0 1534400 -395.14279 -395.14279 -0.00086902169 -0.021725738 0.0044602165 0.014658457 -395.14279 0 1534500 -395.14279 -395.14279 0.0036032803 -0.026382015 0.059956643 -0.022764787 -395.14279 0 1534582 -395.14279 -395.14279 -0.00078468812 -0.0023335542 0.022578912 -0.022599422 -395.14279 0 Loop time of 0.549113 on 1 procs for 534 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 = -395.141876693 -395.142787386 -395.142787386 Force two-norm initial, final = 0.322896 3.85474e-05 Force max component initial, final = 0.285204 2.71569e-05 Final line search alpha, max atom move = 1 2.71569e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4626 | 0.4626 | 0.4626 | 0.0 | 84.24 Neigh | 0.025332 | 0.025332 | 0.025332 | 0.0 | 4.61 Comm | 0.015405 | 0.015405 | 0.015405 | 0.0 | 2.81 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.09 Other | | 0.04516 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 57 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 : 1534582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534582 -395.18537 -395.18537 -76.679167 -49.371975 52.857321 -233.52285 -395.18537 0 1534600 -395.1861 -395.1861 -84.391253 -135.90057 -116.86223 -0.41096517 -395.1861 0 1534700 -395.18627 -395.18627 0.22096365 3.8465974 -7.7479069 4.5642004 -395.18627 0 1534800 -395.18627 -395.18627 0.015265273 -0.017192937 0.17295941 -0.10997065 -395.18627 0 1534900 -395.18627 -395.18627 0.020288266 0.023668649 0.010846212 0.026349938 -395.18627 0 1535000 -395.18627 -395.18627 -2.6814352e-05 0.0035083223 -0.0055935062 0.0020047408 -395.18627 0 1535100 -395.18627 -395.18627 -0.00040332005 0.0035386681 -0.0036318713 -0.0011167569 -395.18627 0 1535200 -395.18627 -395.18627 -8.1468729e-05 -0.00011046836 -7.8923826e-05 -5.5014005e-05 -395.18627 0 1535300 -395.18627 -395.18627 -0.00013121379 -0.00013448775 -0.00013060337 -0.00012855024 -395.18627 0 1535400 -395.18627 -395.18627 4.1501452e-08 3.2168048e-08 5.5263477e-08 3.7072832e-08 -395.18627 0 1535500 -395.18627 -395.18627 -2.7367317e-08 -2.6014384e-08 -3.9030595e-08 -1.7056972e-08 -395.18627 0 1535510 -395.18627 -395.18627 -1.3670826e-08 -9.9782985e-09 -1.4016831e-08 -1.7017349e-08 -395.18627 0 Loop time of 0.90664 on 1 procs for 928 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 = -395.185373823 -395.186266996 -395.186266996 Force two-norm initial, final = 0.303422 3.19291e-11 Force max component initial, final = 0.28053 2.04452e-11 Final line search alpha, max atom move = 1 2.04452e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77402 | 0.77402 | 0.77402 | 0.0 | 85.37 Neigh | 0.033737 | 0.033737 | 0.033737 | 0.0 | 3.72 Comm | 0.025016 | 0.025016 | 0.025016 | 0.0 | 2.76 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.09 Other | | 0.07284 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1535510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535510 -395.22246 -395.22246 -96.76809 -144.72173 55.979886 -201.56243 -395.22246 0 1535600 -395.22308 -395.22308 -3.8958527 1.1359495 -8.0659793 -4.7575282 -395.22308 0 1535700 -395.22309 -395.22309 0.32843433 0.33981309 0.36949958 0.27599032 -395.22309 0 1535800 -395.22309 -395.22309 0.26079271 0.31610662 0.3248437 0.1414278 -395.22309 0 1535900 -395.22309 -395.22309 -0.048462195 -0.037143179 -0.061077493 -0.047165913 -395.22309 0 1536000 -395.22309 -395.22309 0.010190685 0.028377747 0.0030041546 -0.00080984558 -395.22309 0 1536100 -395.22309 -395.22309 -0.005067729 -0.001976109 -0.0056149045 -0.0076121735 -395.22309 0 1536167 -395.22309 -395.22309 0.00016375461 0.0022146551 0.0028120214 -0.0045354127 -395.22309 0 Loop time of 0.62915 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.22245687 -395.223087957 -395.223087957 Force two-norm initial, final = 0.311723 7.41709e-06 Force max component initial, final = 0.242099 5.44777e-06 Final line search alpha, max atom move = 1 5.44777e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53723 | 0.53723 | 0.53723 | 0.0 | 85.39 Neigh | 0.023954 | 0.023954 | 0.023954 | 0.0 | 3.81 Comm | 0.017551 | 0.017551 | 0.017551 | 0.0 | 2.79 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.10 Other | | 0.04969 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1536167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536167 -395.25111 -395.25111 -101.18025 -219.02097 55.487069 -140.00687 -395.25111 0 1536200 -395.25136 -395.25136 -3.3745848 -6.5972444 7.2194468 -10.745957 -395.25136 0 1536300 -395.25138 -395.25138 0.48569918 0.50544715 0.47556995 0.47608043 -395.25138 0 1536400 -395.25138 -395.25138 0.16202112 -0.36127779 -0.29512105 1.1424622 -395.25138 0 1536500 -395.25138 -395.25138 -0.034990017 -0.001290566 -0.014164911 -0.089514575 -395.25138 0 1536600 -395.25138 -395.25138 -0.0005978596 -0.00065702206 -0.00051853757 -0.00061801918 -395.25138 0 1536700 -395.25138 -395.25138 -1.5446786e-05 -2.5008949e-05 -8.9709094e-06 -1.2360498e-05 -395.25138 0 1536800 -395.25138 -395.25138 -1.2055859e-07 -7.1613684e-08 -6.1283693e-07 3.2277483e-07 -395.25138 0 1536900 -395.25138 -395.25138 -1.4246202e-08 -1.5276902e-08 -1.6954971e-08 -1.0506733e-08 -395.25138 0 1536975 -395.25138 -395.25138 3.6600469e-09 1.0745253e-08 2.4795732e-08 -2.4560845e-08 -395.25138 0 Loop time of 0.752104 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 = -395.251109918 -395.251376111 -395.251376111 Force two-norm initial, final = 0.32129 4.39542e-11 Force max component initial, final = 0.263026 2.97673e-11 Final line search alpha, max atom move = 1 2.97673e-11 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65657 | 0.65657 | 0.65657 | 0.0 | 87.30 Neigh | 0.012892 | 0.012892 | 0.012892 | 0.0 | 1.71 Comm | 0.020323 | 0.020323 | 0.020323 | 0.0 | 2.70 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.02 Modify | 0.00079298 | 0.00079298 | 0.00079298 | 0.0 | 0.11 Other | | 0.06138 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1536975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536975 -395.26656 -395.26656 -78.412593 -242.26209 58.749941 -51.725634 -395.26656 0 1537000 -395.26664 -395.26664 6.077285 5.5402008 1.522848 11.168806 -395.26664 0 1537100 -395.26664 -395.26664 -0.16125262 -0.37430705 -0.97297372 0.86352291 -395.26664 0 1537200 -395.26664 -395.26664 0.28261954 0.16557571 0.023407947 0.65887497 -395.26664 0 1537300 -395.26664 -395.26664 0.42110133 0.19270887 0.025160816 1.0454343 -395.26664 0 1537400 -395.26664 -395.26664 -0.16389297 -0.097261724 -0.46303046 0.068613258 -395.26664 0 1537500 -395.26664 -395.26664 -0.25369574 -0.18681586 -0.20380666 -0.37046471 -395.26664 0 1537600 -395.26664 -395.26664 -0.011449236 -0.0024708925 -0.01534767 -0.016529145 -395.26664 0 1537700 -395.26664 -395.26664 -0.011385033 -0.0059724108 -0.021576778 -0.00660591 -395.26664 0 1537800 -395.26664 -395.26664 -3.0060043e-05 -0.001633161 -0.00024473782 0.0017877187 -395.26664 0 1537827 -395.26664 -395.26664 0.0011079487 0.0002947002 0.00094140561 0.0020877403 -395.26664 0 Loop time of 0.814984 on 1 procs for 852 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 = -395.266564582 -395.266644367 -395.266644367 Force two-norm initial, final = 0.305935 3.38121e-06 Force max component initial, final = 0.290894 2.50654e-06 Final line search alpha, max atom move = 1 2.50654e-06 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71851 | 0.71851 | 0.71851 | 0.0 | 88.16 Neigh | 0.0054829 | 0.0054829 | 0.0054829 | 0.0 | 0.67 Comm | 0.02161 | 0.02161 | 0.02161 | 0.0 | 2.65 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00082469 | 0.00082469 | 0.00082469 | 0.0 | 0.10 Other | | 0.06838 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1537827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537827 -395.26468 -395.26468 -0.44481861 -132.53023 67.660441 63.535329 -395.26468 0 1537900 -395.26486 -395.26486 1.8122899 3.5333132 0.20255083 1.7010057 -395.26486 0 1538000 -395.26486 -395.26486 -0.10673531 -0.11028424 -0.14277827 -0.067143413 -395.26486 0 1538100 -395.26486 -395.26486 0.040142764 0.060119278 0.07294837 -0.012639356 -395.26486 0 1538200 -395.26486 -395.26486 -0.22671069 -0.21468511 -0.29085507 -0.17459189 -395.26486 0 1538300 -395.26486 -395.26486 0.015371357 0.009579646 0.019936962 0.016597462 -395.26486 0 1538400 -395.26486 -395.26486 0.0026660615 0.0018525525 0.0035717091 0.0025739228 -395.26486 0 1538500 -395.26486 -395.26486 6.6962052e-06 3.4443262e-05 -1.1792393e-05 -2.5622533e-06 -395.26486 0 1538561 -395.26486 -395.26486 -2.2476631e-07 -9.7207097e-06 8.5762968e-06 4.7011396e-07 -395.26486 0 Loop time of 0.697368 on 1 procs for 734 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.264677489 -395.264860257 -395.264860257 Force two-norm initial, final = 0.198488 1.66091e-08 Force max component initial, final = 0.159118 1.16734e-08 Final line search alpha, max atom move = 1 1.16734e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60794 | 0.60794 | 0.60794 | 0.0 | 87.18 Neigh | 0.013205 | 0.013205 | 0.013205 | 0.0 | 1.89 Comm | 0.018839 | 0.018839 | 0.018839 | 0.0 | 2.70 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.09 Other | | 0.05659 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1538561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538561 -395.24479 -395.24479 57.357637 -24.251263 52.488836 143.83534 -395.24479 0 1538600 -395.24518 -395.24518 20.222248 22.491732 22.734238 15.440773 -395.24518 0 1538700 -395.2452 -395.2452 0.064222803 -0.42373386 0.70749188 -0.091089606 -395.2452 0 1538800 -395.2452 -395.2452 -0.081410272 -0.15472611 -0.00010749731 -0.089397213 -395.2452 0 1538900 -395.2452 -395.2452 -0.03469513 -0.054491555 0.016547357 -0.066141193 -395.2452 0 1539000 -395.2452 -395.2452 0.018478459 -0.0086902104 0.048911747 0.015213839 -395.2452 0 1539100 -395.2452 -395.2452 -0.0080907347 -0.012233642 -0.0017465222 -0.01029204 -395.2452 0 1539167 -395.2452 -395.2452 0.00047476031 -0.002030837 0.00031342545 0.0031416925 -395.2452 0 Loop time of 0.578188 on 1 procs for 606 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 = -395.244793516 -395.245201757 -395.245201757 Force two-norm initial, final = 0.196405 4.67736e-06 Force max component initial, final = 0.172691 3.77179e-06 Final line search alpha, max atom move = 1 3.77179e-06 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49799 | 0.49799 | 0.49799 | 0.0 | 86.13 Neigh | 0.017476 | 0.017476 | 0.017476 | 0.0 | 3.02 Comm | 0.015838 | 0.015838 | 0.015838 | 0.0 | 2.74 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.09 Other | | 0.04623 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1539167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539167 -395.20907 -395.20907 79.161351 14.034874 19.893891 203.55529 -395.20907 0 1539200 -395.20971 -395.20971 -15.999387 -13.322165 -19.555595 -15.120401 -395.20971 0 1539300 -395.20975 -395.20975 -2.8840886 -9.2702529 1.5954398 -0.97745267 -395.20975 0 1539400 -395.20975 -395.20975 -0.27582774 0.52456936 -0.20039383 -1.1516588 -395.20975 0 1539500 -395.20975 -395.20975 -0.0084354415 -0.066591868 0.036570278 0.0047152655 -395.20975 0 1539600 -395.20975 -395.20975 0.022262118 0.015714938 -0.0010473566 0.052118773 -395.20975 0 1539700 -395.20975 -395.20975 0.0021333721 0.005068139 -0.00085314994 0.0021851271 -395.20975 0 1539800 -395.20975 -395.20975 0.00013955318 -0.00073100946 0.00050374231 0.00064592669 -395.20975 0 1539900 -395.20975 -395.20975 -0.00010392533 -0.00011025612 -0.00010393003 -9.7589857e-05 -395.20975 0 1540000 -395.20975 -395.20975 3.4854141e-07 2.0058345e-06 -3.8122351e-07 -5.7898676e-07 -395.20975 0 1540100 -395.20975 -395.20975 5.2097712e-09 -8.8187474e-09 1.3673291e-08 1.077477e-08 -395.20975 0 1540121 -395.20975 -395.20975 -1.1514496e-09 5.3062035e-10 -3.5462426e-09 -4.3872665e-10 -395.20975 0 Loop time of 0.882022 on 1 procs for 954 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 = -395.20907076 -395.209750421 -395.209750421 Force two-norm initial, final = 0.258127 7.03066e-12 Force max component initial, final = 0.244411 4.25856e-12 Final line search alpha, max atom move = 1 4.25856e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76415 | 0.76415 | 0.76415 | 0.0 | 86.64 Neigh | 0.02326 | 0.02326 | 0.02326 | 0.0 | 2.64 Comm | 0.023472 | 0.023472 | 0.023472 | 0.0 | 2.66 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.10 Other | | 0.07006 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 56 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 : 1540121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540121 -395.16318 -395.16318 121.72678 72.421129 -10.385193 303.14442 -395.16318 0 1540200 -395.16456 -395.16456 1.3708098 3.0265742 11.659304 -10.573449 -395.16456 0 1540300 -395.16461 -395.16461 0.42231254 -0.1950324 1.1657122 0.2962578 -395.16461 0 1540400 -395.16461 -395.16461 0.95140678 1.9140119 -0.1125016 1.05271 -395.16461 0 1540500 -395.16461 -395.16461 -0.63037341 -0.65996075 -0.24589785 -0.98526164 -395.16461 0 1540600 -395.16461 -395.16461 0.054946752 0.095076896 0.10803679 -0.038273432 -395.16461 0 1540700 -395.16461 -395.16461 0.043897771 0.052982931 0.045749195 0.032961187 -395.16461 0 1540800 -395.16461 -395.16461 0.01625365 0.011986444 0.026336733 0.010437773 -395.16461 0 1540900 -395.16461 -395.16461 -0.0022748445 -0.0031825105 -0.0047678979 0.0011258749 -395.16461 0 1541000 -395.16461 -395.16461 -0.0023833687 0.0082826655 -0.012609741 -0.0028230307 -395.16461 0 1541100 -395.16461 -395.16461 0.003752517 0.0024533267 0.0056148397 0.0031893846 -395.16461 0 1541200 -395.16461 -395.16461 1.667799e-05 -4.7402037e-05 0.00020925996 -0.00011182395 -395.16461 0 1541300 -395.16461 -395.16461 5.0414044e-08 9.0142581e-08 2.58891e-07 -1.9779145e-07 -395.16461 0 1541400 -395.16461 -395.16461 1.627042e-09 5.8726858e-09 9.2201345e-13 -9.9248167e-10 -395.16461 0 1541468 -395.16461 -395.16461 2.9693261e-09 2.1426413e-09 2.115886e-09 4.6494509e-09 -395.16461 0 Loop time of 1.28328 on 1 procs for 1347 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 = -395.16317658 -395.164608448 -395.164608448 Force two-norm initial, final = 0.38912 7.43606e-12 Force max component initial, final = 0.36403 5.58273e-12 Final line search alpha, max atom move = 1 5.58273e-12 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1059 | 1.1059 | 1.1059 | 0.0 | 86.18 Neigh | 0.038713 | 0.038713 | 0.038713 | 0.0 | 3.02 Comm | 0.034642 | 0.034642 | 0.034642 | 0.0 | 2.70 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0012577 | 0.0012577 | 0.0012577 | 0.0 | 0.10 Other | | 0.1025 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1541468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541468 -395.11608 -395.11608 127.87772 101.29643 -40.931032 323.26776 -395.11608 0 1541500 -395.11747 -395.11747 -6.6075596 -21.857023 11.238701 -9.2043574 -395.11747 0 1541600 -395.11757 -395.11757 1.0475853 1.2553958 1.6973328 0.19002725 -395.11757 0 1541700 -395.11757 -395.11757 0.24576596 0.17788451 0.25471259 0.30470079 -395.11757 0 1541800 -395.11757 -395.11757 -0.023126817 -0.028247363 -0.084415704 0.043282617 -395.11757 0 1541900 -395.11757 -395.11757 0.043363706 -0.02486566 0.079237389 0.075719391 -395.11757 0 1542000 -395.11757 -395.11757 0.00079745832 0.0046960571 -0.0030036869 0.0007000048 -395.11757 0 1542100 -395.11757 -395.11757 0.00080561722 0.0016736137 0.0016327785 -0.00088954055 -395.11757 0 1542200 -395.11757 -395.11757 -1.0091998e-05 -1.0353702e-05 -9.834056e-06 -1.0088237e-05 -395.11757 0 1542300 -395.11757 -395.11757 4.0276559e-09 2.5250961e-08 -1.6404361e-08 3.2363677e-09 -395.11757 0 1542381 -395.11757 -395.11757 -3.7186798e-10 -2.2291792e-10 -8.236014e-10 -6.9084621e-11 -395.11757 0 Loop time of 0.850933 on 1 procs for 913 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.116084378 -395.117572554 -395.117572554 Force two-norm initial, final = 0.423444 1.86618e-12 Force max component initial, final = 0.388268 9.89577e-13 Final line search alpha, max atom move = 1 9.89577e-13 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73241 | 0.73241 | 0.73241 | 0.0 | 86.07 Neigh | 0.027651 | 0.027651 | 0.027651 | 0.0 | 3.25 Comm | 0.023037 | 0.023037 | 0.023037 | 0.0 | 2.71 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.02 Modify | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.10 Other | | 0.06685 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 69 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 : 1542381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542381 -395.06988 -395.06988 69.486901 52.431887 -69.320654 225.34947 -395.06988 0 1542400 -395.07044 -395.07044 6.515163 -9.9972313 -1.0656321 30.608352 -395.07044 0 1542500 -395.07052 -395.07052 -0.1529095 -0.42924908 -0.27108102 0.24160159 -395.07052 0 1542600 -395.07053 -395.07053 -0.55444448 -0.11758391 -0.49532581 -1.0504237 -395.07053 0 1542700 -395.07053 -395.07053 -0.11434426 -0.16191293 0.071125664 -0.2522455 -395.07053 0 1542800 -395.07053 -395.07053 0.0029182359 -0.074607612 0.094309326 -0.010947006 -395.07053 0 1542900 -395.07053 -395.07053 -0.0059125341 -0.011428539 -0.0033201224 -0.0029889405 -395.07053 0 1542916 -395.07053 -395.07053 -0.0061074665 4.9550858e-05 -0.016730075 -0.0016418755 -395.07053 0 Loop time of 0.497263 on 1 procs for 535 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069878453 -395.070525783 -395.070525783 Force two-norm initial, final = 0.297983 2.34772e-05 Force max component initial, final = 0.270713 2.01037e-05 Final line search alpha, max atom move = 1 2.01037e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42228 | 0.42228 | 0.42228 | 0.0 | 84.92 Neigh | 0.022271 | 0.022271 | 0.022271 | 0.0 | 4.48 Comm | 0.013873 | 0.013873 | 0.013873 | 0.0 | 2.79 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.09 Other | | 0.03826 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 52 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 : 1542916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542916 -395.02512 -395.02512 33.968724 13.955152 -83.780478 171.7315 -395.02512 0 1543000 -395.02544 -395.02544 -3.9508851 -2.9034359 -5.4429265 -3.5062929 -395.02544 0 1543100 -395.02544 -395.02544 0.52411798 0.29889675 1.2746614 -0.0012042514 -395.02544 0 1543200 -395.02544 -395.02544 -0.4809398 -0.64319729 -0.20627729 -0.59334482 -395.02544 0 1543300 -395.02544 -395.02544 -0.067990235 -0.089602415 0.075769641 -0.19013793 -395.02544 0 1543400 -395.02544 -395.02544 -0.014549349 0.024849874 -0.014868455 -0.053629464 -395.02544 0 1543500 -395.02544 -395.02544 -0.0054431206 -0.008377025 -0.020612266 0.012659929 -395.02544 0 1543600 -395.02544 -395.02544 -0.0019796148 -0.0010835587 0.0030706632 -0.0079259489 -395.02544 0 1543700 -395.02544 -395.02544 1.0030562e-05 -0.00010454252 0.0002472703 -0.0001126361 -395.02544 0 1543800 -395.02544 -395.02544 2.7816797e-07 4.078285e-07 2.5081004e-07 1.7586537e-07 -395.02544 0 1543900 -395.02544 -395.02544 -1.5261049e-08 -2.1448886e-08 -1.0879771e-08 -1.3454491e-08 -395.02544 0 1544000 -395.02544 -395.02544 2.8144079e-10 1.3190354e-09 7.0437221e-10 -1.1790852e-09 -395.02544 0 1544015 -395.02544 -395.02544 4.7660992e-10 3.6757187e-09 6.635597e-11 -2.312245e-09 -395.02544 0 Loop time of 1.00286 on 1 procs for 1099 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 = -395.025123753 -395.025443397 -395.025443397 Force two-norm initial, final = 0.234293 5.27292e-12 Force max component initial, final = 0.206323 4.41625e-12 Final line search alpha, max atom move = 1 4.41625e-12 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87967 | 0.87967 | 0.87967 | 0.0 | 87.72 Neigh | 0.01525 | 0.01525 | 0.01525 | 0.0 | 1.52 Comm | 0.026531 | 0.026531 | 0.026531 | 0.0 | 2.65 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.10 Other | | 0.08019 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1544015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544015 -394.98612 -394.98612 24.792904 -4.3741134 -73.232931 151.98576 -394.98612 0 1544100 -394.98632 -394.98632 1.4783113 1.4782975 1.4964267 1.4602098 -394.98632 0 1544200 -394.98632 -394.98632 -0.47774227 -0.58738217 -0.855875 0.010030359 -394.98632 0 1544300 -394.98632 -394.98632 0.099842028 0.28811033 -0.15964872 0.17106448 -394.98632 0 1544400 -394.98632 -394.98632 0.0063946073 0.0089351205 -0.002502805 0.012751507 -394.98632 0 1544500 -394.98632 -394.98632 -9.7083492e-05 -0.0006987091 -0.0002252015 0.00063266012 -394.98632 0 1544542 -394.98632 -394.98632 0.00036836595 -0.00014501634 -0.0012517636 0.0025018778 -394.98632 0 Loop time of 0.465118 on 1 procs for 527 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 = -394.986120903 -394.986323478 -394.986323478 Force two-norm initial, final = 0.204976 3.37464e-06 Force max component initial, final = 0.182611 3.00561e-06 Final line search alpha, max atom move = 1 3.00561e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40294 | 0.40294 | 0.40294 | 0.0 | 86.63 Neigh | 0.013115 | 0.013115 | 0.013115 | 0.0 | 2.82 Comm | 0.012566 | 0.012566 | 0.012566 | 0.0 | 2.70 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.09 Other | | 0.03597 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544542 -394.95749 -394.95749 42.320566 3.9348489 -30.025813 153.05266 -394.95749 0 1544600 -394.95765 -394.95765 3.0289811 9.7973881 0.14759111 -0.85803603 -394.95765 0 1544700 -394.95766 -394.95766 -0.46450403 -0.682227 -0.41849339 -0.2927917 -394.95766 0 1544800 -394.95766 -394.95766 0.044100719 0.096410926 0.18160854 -0.14571731 -394.95766 0 1544900 -394.95766 -394.95766 -0.00049314288 0.030480423 0.028088654 -0.060048506 -394.95766 0 1545000 -394.95766 -394.95766 -0.0019455332 -0.0057698521 -0.0083744395 0.008307692 -394.95766 0 1545100 -394.95766 -394.95766 -0.0039973747 -0.0064446199 -0.0033221479 -0.0022253565 -394.95766 0 1545172 -394.95766 -394.95766 -0.0040208799 -0.0021871633 -0.0074879592 -0.0023875172 -394.95766 0 Loop time of 0.570614 on 1 procs for 630 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 = -394.957492355 -394.957661694 -394.957661694 Force two-norm initial, final = 0.188918 1.05688e-05 Force max component initial, final = 0.183903 8.99884e-06 Final line search alpha, max atom move = 1 8.99884e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4878 | 0.4878 | 0.4878 | 0.0 | 85.49 Neigh | 0.022559 | 0.022559 | 0.022559 | 0.0 | 3.95 Comm | 0.015936 | 0.015936 | 0.015936 | 0.0 | 2.79 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.10 Other | | 0.04364 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1545172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545172 -394.9427 -394.9427 64.517483 20.930097 20.805516 151.81684 -394.9427 0 1545200 -394.94282 -394.94282 -1.2408441 -7.2600641 2.0138375 1.5236943 -394.94282 0 1545300 -394.94284 -394.94284 1.9079873 -0.32415417 1.9132736 4.1348425 -394.94284 0 1545400 -394.94284 -394.94284 1.7650936 2.961512 2.1410849 0.19268393 -394.94284 0 1545500 -394.94284 -394.94284 0.04131597 0.2156904 -0.0082905509 -0.083451939 -394.94284 0 1545600 -394.94284 -394.94284 0.033385407 -0.01959353 0.033856238 0.085893512 -394.94284 0 1545700 -394.94284 -394.94284 0.0067940255 0.014662142 0.0042603333 0.0014596018 -394.94284 0 1545800 -394.94284 -394.94284 0.0017268803 0.0079008379 0.0014948241 -0.0042150212 -394.94284 0 1545900 -394.94284 -394.94284 -0.000443419 -0.00041176292 -0.00041997223 -0.00049852184 -394.94284 0 1546000 -394.94284 -394.94284 2.3421319e-06 -3.3464931e-06 2.8118905e-05 -1.7746016e-05 -394.94284 0 1546100 -394.94284 -394.94284 -7.0144845e-08 -3.0691636e-08 -9.8937067e-08 -8.0805831e-08 -394.94284 0 1546200 -394.94284 -394.94284 -1.5493433e-09 -2.6727301e-09 3.0128186e-09 -4.9881186e-09 -394.94284 0 1546234 -394.94284 -394.94284 -2.3004908e-10 1.916506e-10 -7.9745672e-10 -8.4341134e-11 -394.94284 0 Loop time of 0.94721 on 1 procs for 1062 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 = -394.942703922 -394.942844339 -394.942844339 Force two-norm initial, final = 0.186767 1.77198e-12 Force max component initial, final = 0.182432 9.58417e-13 Final line search alpha, max atom move = 1 9.58417e-13 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8349 | 0.8349 | 0.8349 | 0.0 | 88.14 Neigh | 0.010449 | 0.010449 | 0.010449 | 0.0 | 1.10 Comm | 0.025109 | 0.025109 | 0.025109 | 0.0 | 2.65 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.02 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.10 Other | | 0.07559 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 28 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 : 1546234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546234 -394.94261 -394.94261 75.240633 25.787928 69.02552 130.90845 -394.94261 0 1546300 -394.9427 -394.9427 2.1076646 -3.1626354 6.9551194 2.5305098 -394.9427 0 1546400 -394.9427 -394.9427 0.097246571 0.091339372 0.1089327 0.091467642 -394.9427 0 1546500 -394.9427 -394.9427 -0.31729201 -0.35089377 -0.57602014 -0.024962105 -394.9427 0 1546600 -394.9427 -394.9427 0.0014792436 0.0014265694 0.0014420319 0.0015691295 -394.9427 0 1546700 -394.9427 -394.9427 3.7523684e-07 1.0452516e-06 -4.2637758e-06 4.3442348e-06 -394.9427 0 1546800 -394.9427 -394.9427 1.9975784e-07 2.7933002e-07 8.6366555e-08 2.3357694e-07 -394.9427 0 1546900 -394.9427 -394.9427 -1.2068836e-09 -7.3885753e-09 -1.0985769e-08 1.4753693e-08 -394.9427 0 1546959 -394.9427 -394.9427 1.8088611e-09 2.3924964e-09 2.076955e-09 9.5713186e-10 -394.9427 0 Loop time of 0.647916 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 = -394.942608109 -394.942700715 -394.942700715 Force two-norm initial, final = 0.181182 4.31111e-12 Force max component initial, final = 0.157324 2.87569e-12 Final line search alpha, max atom move = 1 2.87569e-12 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56347 | 0.56347 | 0.56347 | 0.0 | 86.97 Neigh | 0.015995 | 0.015995 | 0.015995 | 0.0 | 2.47 Comm | 0.01729 | 0.01729 | 0.01729 | 0.0 | 2.67 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.10 Other | | 0.05038 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1546959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546959 -394.95522 -394.95522 65.731465 7.2113921 105.48444 84.498564 -394.95522 0 1547000 -394.95527 -394.95527 6.3003364 6.9348148 5.9754232 5.9907712 -394.95527 0 1547100 -394.95528 -394.95528 -0.80843992 -1.0226347 -0.25414154 -1.1485435 -394.95528 0 1547200 -394.95528 -394.95528 -0.38749241 -0.57579437 0.055787582 -0.64247043 -394.95528 0 1547300 -394.95528 -394.95528 -0.44836168 -0.81583097 -0.23622525 -0.29302883 -394.95528 0 1547400 -394.95528 -394.95528 -0.058858769 -0.14740591 0.13050926 -0.15967965 -394.95528 0 1547500 -394.95528 -394.95528 0.005223388 0.0079301587 -0.0082242933 0.015964299 -394.95528 0 1547593 -394.95528 -394.95528 0.0022975198 0.0036965335 0.001754014 0.0014420118 -394.95528 0 Loop time of 0.549195 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.955223489 -394.955280558 -394.955280558 Force two-norm initial, final = 0.16378 5.49083e-06 Force max component initial, final = 0.126784 4.44364e-06 Final line search alpha, max atom move = 1 4.44364e-06 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4839 | 0.4839 | 0.4839 | 0.0 | 88.11 Neigh | 0.0074399 | 0.0074399 | 0.0074399 | 0.0 | 1.35 Comm | 0.014568 | 0.014568 | 0.014568 | 0.0 | 2.65 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.10 Other | | 0.04264 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1547593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547593 -394.97694 -394.97694 28.808215 -33.647205 109.06256 11.009289 -394.97694 0 1547600 -394.97704 -394.97704 -20.272166 -48.706038 8.4781248 -20.588585 -394.97704 0 1547700 -394.97706 -394.97706 1.371178 -0.68499724 1.636436 3.1620951 -394.97706 0 1547800 -394.97706 -394.97706 0.44434819 0.53488474 0.33949127 0.45866856 -394.97706 0 1547900 -394.97706 -394.97706 -0.063364802 -0.101934 -0.094325121 0.0061647118 -394.97706 0 1548000 -394.97706 -394.97706 0.076502522 0.13529067 0.12515698 -0.030940087 -394.97706 0 1548100 -394.97706 -394.97706 0.04543215 0.037717697 0.028954086 0.069624667 -394.97706 0 1548179 -394.97706 -394.97706 -0.019831575 -0.013438905 -0.027773994 -0.018281826 -394.97706 0 Loop time of 0.521151 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 = -394.976942725 -394.977056851 -394.977056851 Force two-norm initial, final = 0.141785 4.79112e-05 Force max component initial, final = 0.131096 3.33807e-05 Final line search alpha, max atom move = 1 3.33807e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46373 | 0.46373 | 0.46373 | 0.0 | 88.98 Neigh | 0.0014472 | 0.0014472 | 0.0014472 | 0.0 | 0.28 Comm | 0.013476 | 0.013476 | 0.013476 | 0.0 | 2.59 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.10 Other | | 0.04186 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1548179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548179 -395.00414 -395.00414 -24.206796 -76.601704 86.806263 -82.824946 -395.00414 0 1548200 -395.00451 -395.00451 -15.551457 -9.1572992 -12.204918 -25.292154 -395.00451 0 1548300 -395.00454 -395.00454 -0.8613463 1.4577622 -0.24198027 -3.7998208 -395.00454 0 1548400 -395.00454 -395.00454 -0.41129798 0.20356847 -0.84781298 -0.58964942 -395.00454 0 1548500 -395.00454 -395.00454 0.044332493 0.091850395 0.055907633 -0.014760549 -395.00454 0 1548600 -395.00454 -395.00454 0.0017252626 0.012983584 0.0033527519 -0.011160548 -395.00454 0 1548700 -395.00454 -395.00454 0.016119136 -0.02574097 0.019891459 0.05420692 -395.00454 0 1548800 -395.00454 -395.00454 0.0031473636 0.0025722071 0.0025838645 0.0042860193 -395.00454 0 1548900 -395.00454 -395.00454 -0.00010407725 -0.00010131784 -0.00032316542 0.00011225151 -395.00454 0 1549000 -395.00454 -395.00454 -0.00034546738 -0.00040138259 -0.00042489621 -0.00021012334 -395.00454 0 1549100 -395.00454 -395.00454 -3.6795154e-07 6.7050515e-07 -5.6749571e-07 -1.2068641e-06 -395.00454 0 1549200 -395.00454 -395.00454 -2.0282196e-08 -1.4180036e-08 -2.2057884e-08 -2.460867e-08 -395.00454 0 1549287 -395.00454 -395.00454 -1.1476976e-07 -1.7779135e-07 -1.9706594e-07 3.0548005e-08 -395.00454 0 Loop time of 0.980134 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.004139998 -395.004543119 -395.004543119 Force two-norm initial, final = 0.179962 3.25489e-10 Force max component initial, final = 0.104345 2.3682e-10 Final line search alpha, max atom move = 1 2.3682e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85936 | 0.85936 | 0.85936 | 0.0 | 87.68 Neigh | 0.013927 | 0.013927 | 0.013927 | 0.0 | 1.42 Comm | 0.026176 | 0.026176 | 0.026176 | 0.0 | 2.67 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.10 Other | | 0.07945 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 36 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 : 1549287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549287 -395.0347 -395.0347 -92.673446 -117.9628 49.097146 -209.15468 -395.0347 0 1549300 -395.03571 -395.03571 -88.154512 25.310633 -237.01634 -52.757829 -395.03571 0 1549400 -395.036 -395.036 3.2116621 4.8283294 7.1617723 -2.3551155 -395.036 0 1549500 -395.036 -395.036 0.58712761 1.6134564 0.54544748 -0.39752101 -395.036 0 1549600 -395.036 -395.036 1.421922 1.0908508 1.2820429 1.8928724 -395.036 0 1549700 -395.036 -395.036 -0.37782048 -0.56494276 -0.34960984 -0.21890884 -395.036 0 1549800 -395.036 -395.036 -0.0026724597 -0.0043337515 -0.01981932 0.016135692 -395.036 0 1549900 -395.036 -395.036 -0.00094640347 -0.0017610395 -0.002273992 0.0011958211 -395.036 0 1550000 -395.036 -395.036 -1.0158679e-06 -0.00036281673 -0.00014176182 0.00050153094 -395.036 0 1550100 -395.036 -395.036 1.4751898e-06 -4.6767867e-06 6.548077e-06 2.5542792e-06 -395.036 0 1550197 -395.036 -395.036 -1.5781557e-08 -6.413475e-09 8.6589133e-08 -1.2752033e-07 -395.036 0 Loop time of 0.881378 on 1 procs for 910 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 = -395.034704213 -395.036004251 -395.036004251 Force two-norm initial, final = 0.308022 1.8991e-10 Force max component initial, final = 0.251391 1.53283e-10 Final line search alpha, max atom move = 1 1.53283e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7671 | 0.7671 | 0.7671 | 0.0 | 87.03 Neigh | 0.019925 | 0.019925 | 0.019925 | 0.0 | 2.26 Comm | 0.023216 | 0.023216 | 0.023216 | 0.0 | 2.63 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.10 Other | | 0.07013 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1550197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550197 -395.06902 -395.06902 -127.44051 -106.88662 4.5145771 -279.94949 -395.06902 0 1550200 -395.06912 -395.06912 99.611913 88.945787 0.20305124 209.6869 -395.06912 0 1550300 -395.07074 -395.07074 0.024454929 -0.70477871 1.0549995 -0.27685605 -395.07074 0 1550400 -395.07074 -395.07074 -0.60729204 0.012296147 -0.74517476 -1.0889975 -395.07074 0 1550500 -395.07074 -395.07074 -0.035611852 -0.34140786 0.1974888 0.037083503 -395.07074 0 1550600 -395.07074 -395.07074 -0.0962081 0.60431006 -0.37243093 -0.52050342 -395.07074 0 1550700 -395.07074 -395.07074 0.0021922306 0.044435634 -0.0047434557 -0.033115487 -395.07074 0 1550800 -395.07074 -395.07074 0.013290871 0.0079856817 0.018386623 0.013500308 -395.07074 0 1550900 -395.07074 -395.07074 0.001920201 0.0035177409 0.0027897588 -0.00054689666 -395.07074 0 1551000 -395.07074 -395.07074 -0.00028589869 -0.00087052376 -0.0003192642 0.0003320919 -395.07074 0 1551100 -395.07074 -395.07074 -2.8670131e-05 -4.8395373e-05 -4.8952529e-05 1.1337511e-05 -395.07074 0 1551200 -395.07074 -395.07074 -4.7759517e-05 0.00020003806 -0.00013155702 -0.0002117596 -395.07074 0 1551300 -395.07074 -395.07074 4.6006828e-08 7.3387842e-08 1.5058544e-07 -8.5952799e-08 -395.07074 0 1551400 -395.07074 -395.07074 1.2721635e-09 -1.1391352e-09 4.952905e-10 4.4603352e-09 -395.07074 0 1551414 -395.07074 -395.07074 1.3137522e-09 4.6665948e-10 6.2936023e-10 2.845237e-09 -395.07074 0 Loop time of 1.09229 on 1 procs for 1217 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069024979 -395.070742315 -395.070742315 Force two-norm initial, final = 0.375355 4.37545e-12 Force max component initial, final = 0.336403 3.4193e-12 Final line search alpha, max atom move = 1 3.4193e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94805 | 0.94805 | 0.94805 | 0.0 | 86.79 Neigh | 0.023995 | 0.023995 | 0.023995 | 0.0 | 2.20 Comm | 0.030306 | 0.030306 | 0.030306 | 0.0 | 2.77 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.10 Other | | 0.0886 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 60 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 : 1551414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551414 -395.10101 -395.10101 -90.059228 -24.690056 -37.778015 -207.70961 -395.10101 0 1551500 -395.10181 -395.10181 15.791798 24.114607 10.077395 13.183392 -395.10181 0 1551600 -395.10181 -395.10181 0.53667457 1.427667 0.38330062 -0.20094389 -395.10181 0 1551700 -395.10182 -395.10182 0.89555971 1.1317885 1.5017695 0.053121137 -395.10182 0 1551800 -395.10182 -395.10182 -0.033135453 -0.31630904 0.39051629 -0.17361361 -395.10182 0 1551900 -395.10182 -395.10182 -0.23241584 -0.38418051 0.10877732 -0.42184433 -395.10182 0 1552000 -395.10182 -395.10182 0.14036108 0.16628403 -0.039108364 0.29390759 -395.10182 0 1552100 -395.10182 -395.10182 0.10640453 0.038361273 0.11941193 0.16144038 -395.10182 0 1552200 -395.10182 -395.10182 0.004400138 -0.0092028842 -0.00426895 0.026672248 -395.10182 0 1552300 -395.10182 -395.10182 0.0010871408 0.00084584268 -0.0020569795 0.0044725591 -395.10182 0 1552400 -395.10182 -395.10182 0.0002536259 -0.0014319448 0.00055243274 0.0016403898 -395.10182 0 1552500 -395.10182 -395.10182 -1.333059e-05 -1.2741062e-05 -1.3016507e-05 -1.4234201e-05 -395.10182 0 1552508 -395.10182 -395.10182 -7.3260149e-08 -2.6410873e-07 -1.919027e-06 1.9633553e-06 -395.10182 0 Loop time of 0.948045 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101006564 -395.101817962 -395.101817962 Force two-norm initial, final = 0.266337 9.16112e-09 Force max component initial, final = 0.249527 2.3588e-09 Final line search alpha, max atom move = 1 2.3588e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82365 | 0.82365 | 0.82365 | 0.0 | 86.88 Neigh | 0.02134 | 0.02134 | 0.02134 | 0.0 | 2.25 Comm | 0.026095 | 0.026095 | 0.026095 | 0.0 | 2.75 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00093174 | 0.00093174 | 0.00093174 | 0.0 | 0.10 Other | | 0.0758 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 1552508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552508 -395.1225 -395.1225 -60.969777 45.518035 -72.224099 -156.20327 -395.1225 0 1552600 -395.12293 -395.12293 -7.9563108 -1.3655777 -10.916107 -11.587248 -395.12293 0 1552700 -395.12294 -395.12294 0.32113528 -0.32237256 0.43370896 0.85206943 -395.12294 0 1552800 -395.12294 -395.12294 -0.045764323 -0.061991349 0.0039859045 -0.079287525 -395.12294 0 1552900 -395.12294 -395.12294 0.018295779 0.031853923 0.010334724 0.012698689 -395.12294 0 1553000 -395.12294 -395.12294 3.6833786e-05 2.5202818e-05 7.0245356e-05 1.5053185e-05 -395.12294 0 1553100 -395.12294 -395.12294 7.437571e-06 1.9220931e-07 1.1620739e-05 1.0499765e-05 -395.12294 0 1553107 -395.12294 -395.12294 -1.6521596e-05 -5.5684231e-07 -2.6549073e-05 -2.2458873e-05 -395.12294 0 Loop time of 0.527853 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 = -395.122495032 -395.122936558 -395.122936558 Force two-norm initial, final = 0.220486 4.37892e-08 Force max component initial, final = 0.187618 3.18873e-08 Final line search alpha, max atom move = 1 3.18873e-08 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4545 | 0.4545 | 0.4545 | 0.0 | 86.10 Neigh | 0.015776 | 0.015776 | 0.015776 | 0.0 | 2.99 Comm | 0.014621 | 0.014621 | 0.014621 | 0.0 | 2.77 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.02 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.10 Other | | 0.04233 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 44 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 : 1553107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553107 -395.13176 -395.13176 5.5113887 183.23144 -79.30354 -87.393731 -395.13176 0 1553200 -395.13193 -395.13193 0.11064307 0.2454283 0.11113541 -0.024634502 -395.13193 0 1553300 -395.13193 -395.13193 -0.090115584 0.14947824 -0.18427721 -0.23554778 -395.13193 0 1553400 -395.13193 -395.13193 0.087413037 0.12057586 0.080093112 0.061570136 -395.13193 0 1553500 -395.13193 -395.13193 -0.015739761 -0.11582131 0.018412433 0.050189594 -395.13193 0 1553600 -395.13193 -395.13193 -0.11728826 -0.15017852 -0.063295118 -0.13839115 -395.13193 0 1553700 -395.13193 -395.13193 -0.00093502357 -0.0012415091 -0.0027707173 0.0012071557 -395.13193 0 1553800 -395.13193 -395.13193 -0.002289871 -0.0048051796 0.0018298421 -0.0038942754 -395.13193 0 1553900 -395.13193 -395.13193 -0.00043015743 -0.0010152661 0.00010729463 -0.00038250082 -395.13193 0 1554000 -395.13193 -395.13193 -1.5419035e-06 1.4639119e-06 -1.5265533e-06 -4.5630691e-06 -395.13193 0 1554087 -395.13193 -395.13193 3.2487996e-09 2.5928628e-08 4.8125234e-09 -2.0994753e-08 -395.13193 0 Loop time of 0.83034 on 1 procs for 980 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131755568 -395.131934369 -395.131934369 Force two-norm initial, final = 0.263241 5.50898e-11 Force max component initial, final = 0.220054 3.1129e-11 Final line search alpha, max atom move = 1 3.1129e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7304 | 0.7304 | 0.7304 | 0.0 | 87.96 Neigh | 0.01015 | 0.01015 | 0.01015 | 0.0 | 1.22 Comm | 0.022246 | 0.022246 | 0.022246 | 0.0 | 2.68 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.10 Other | | 0.06653 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1554087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554087 -395.1294 -395.1294 64.865329 270.99355 -73.054134 -3.3434317 -395.1294 0 1554100 -395.12948 -395.12948 -1.1403525 3.4898924 -0.61133372 -6.2996163 -395.12948 0 1554200 -395.12948 -395.12948 -0.30150215 -0.4172901 0.2099454 -0.69716175 -395.12948 0 1554300 -395.12948 -395.12948 0.10233852 0.16979454 0.091512765 0.045708267 -395.12948 0 1554400 -395.12948 -395.12948 -0.028458922 -0.028535228 0.053379504 -0.11022104 -395.12948 0 Loop time of 0.263925 on 1 procs for 313 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129399092 -395.129479736 -395.129479736 Force two-norm initial, final = 0.337237 0.000152257 Force max component initial, final = 0.325443 0.000132389 Final line search alpha, max atom move = 1 0.000132389 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2321 | 0.2321 | 0.2321 | 0.0 | 87.94 Neigh | 0.0031087 | 0.0031087 | 0.0031087 | 0.0 | 1.18 Comm | 0.0070736 | 0.0070736 | 0.0070736 | 0.0 | 2.68 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.03 Modify | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 0.10 Other | | 0.02131 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1554400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554400 -395.11855 -395.11855 74.429072 231.22395 -72.104142 64.167409 -395.11855 0 1554500 -395.11876 -395.11876 0.045003687 0.21577225 -0.31646566 0.23570447 -395.11876 0 1554600 -395.11876 -395.11876 0.16386286 0.65480485 0.2009399 -0.36415615 -395.11876 0 1554700 -395.11876 -395.11876 0.018829472 0.036544514 -0.0035857326 0.023529634 -395.11876 0 1554800 -395.11876 -395.11876 0.0047520925 -0.01502689 0.020583965 0.0086992022 -395.11876 0 1554900 -395.11876 -395.11876 0.0069308102 0.0020293237 0.0071013706 0.011661736 -395.11876 0 1555000 -395.11876 -395.11876 0.0137715 0.012540756 0.015577999 0.013195747 -395.11876 0 1555044 -395.11876 -395.11876 0.0030881094 0.0045891256 0.0026072485 0.0020679541 -395.11876 0 Loop time of 0.535887 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.118552805 -395.118760918 -395.118760918 Force two-norm initial, final = 0.302946 1.20862e-05 Force max component initial, final = 0.277707 5.51076e-06 Final line search alpha, max atom move = 1 5.51076e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46596 | 0.46596 | 0.46596 | 0.0 | 86.95 Neigh | 0.012218 | 0.012218 | 0.012218 | 0.0 | 2.28 Comm | 0.014589 | 0.014589 | 0.014589 | 0.0 | 2.72 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.10 Other | | 0.04247 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1555044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555044 -395.10219 -395.10219 66.663511 152.61613 -69.644244 117.01865 -395.10219 0 1555100 -395.10262 -395.10262 6.2819015 22.336916 -10.989796 7.4985838 -395.10262 0 1555200 -395.10264 -395.10264 -1.3306121 -2.5273365 0.15554228 -1.620042 -395.10264 0 1555300 -395.10264 -395.10264 0.023233097 0.029963311 0.045069136 -0.0053331553 -395.10264 0 1555361 -395.10264 -395.10264 -0.0097690096 -0.02792089 0.01229877 -0.013684908 -395.10264 0 Loop time of 0.292259 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 = -395.102191593 -395.102636232 -395.102636232 Force two-norm initial, final = 0.252394 5.8473e-05 Force max component initial, final = 0.183323 3.35376e-05 Final line search alpha, max atom move = 1 3.35376e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23643 | 0.23643 | 0.23643 | 0.0 | 80.90 Neigh | 0.024862 | 0.024862 | 0.024862 | 0.0 | 8.51 Comm | 0.008841 | 0.008841 | 0.008841 | 0.0 | 3.03 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.02 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.09 Other | | 0.02181 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 61 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 : 1555361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555361 -395.0801 -395.0801 41.211718 46.96051 -62.186471 138.86112 -395.0801 0 1555400 -395.08065 -395.08065 -3.0808607 -4.2969058 -2.2307243 -2.7149522 -395.08065 0 1555500 -395.08068 -395.08068 -0.25106274 -0.24591568 -0.077419133 -0.42985342 -395.08068 0 1555600 -395.08068 -395.08068 -0.0014458509 0.031145934 -0.088883909 0.053400422 -395.08068 0 1555700 -395.08068 -395.08068 -0.0042534434 -0.016883864 -0.01231776 0.016441294 -395.08068 0 1555800 -395.08068 -395.08068 -0.0092768113 -0.0036294458 -0.013702291 -0.010498697 -395.08068 0 1555900 -395.08068 -395.08068 -0.015677488 -0.0054211037 -0.0098066673 -0.031804693 -395.08068 0 1556000 -395.08068 -395.08068 -0.00074928083 0.00071124541 -0.0042342058 0.0012751179 -395.08068 0 1556100 -395.08068 -395.08068 0.00030386613 -0.0001028188 0.00058484112 0.00042957608 -395.08068 0 1556200 -395.08068 -395.08068 0.00082924563 0.0011379716 0.00089892627 0.00045083902 -395.08068 0 1556300 -395.08068 -395.08068 0.00028937519 0.00034557181 0.00033216729 0.00019038646 -395.08068 0 1556308 -395.08068 -395.08068 0.0001472163 7.8039192e-05 0.000205555 0.00015805471 -395.08068 0 Loop time of 0.833883 on 1 procs for 947 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 = -395.080101633 -395.080684308 -395.080684308 Force two-norm initial, final = 0.204182 3.69131e-07 Force max component initial, final = 0.166824 2.46996e-07 Final line search alpha, max atom move = 1 2.46996e-07 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72892 | 0.72892 | 0.72892 | 0.0 | 87.41 Neigh | 0.013585 | 0.013585 | 0.013585 | 0.0 | 1.63 Comm | 0.022429 | 0.022429 | 0.022429 | 0.0 | 2.69 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00084662 | 0.00084662 | 0.00084662 | 0.0 | 0.10 Other | | 0.06793 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1556308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556308 -395.04912 -395.04912 -18.530568 -121.80916 -58.345308 124.56276 -395.04912 0 1556400 -395.04967 -395.04967 3.3336563 0.73006054 2.3618594 6.9090489 -395.04967 0 1556500 -395.04967 -395.04967 0.37305463 0.28531319 0.46111313 0.37273758 -395.04967 0 1556600 -395.04967 -395.04967 0.13324474 0.18744584 0.14574049 0.066547891 -395.04967 0 1556700 -395.04967 -395.04967 0.057485967 -0.011269772 0.023983642 0.15974403 -395.04967 0 1556709 -395.04967 -395.04967 -0.071259874 -0.01528874 -0.06032906 -0.13816182 -395.04967 0 Loop time of 0.355153 on 1 procs for 401 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 = -395.04912026 -395.049674908 -395.049674908 Force two-norm initial, final = 0.232498 0.000194293 Force max component initial, final = 0.149661 0.000165969 Final line search alpha, max atom move = 1 0.000165969 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30537 | 0.30537 | 0.30537 | 0.0 | 85.98 Neigh | 0.011955 | 0.011955 | 0.011955 | 0.0 | 3.37 Comm | 0.0097461 | 0.0097461 | 0.0097461 | 0.0 | 2.74 Output | 7.4387e-05 | 7.4387e-05 | 7.4387e-05 | 0.0 | 0.02 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.10 Other | | 0.02766 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1556709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556709 -395.007 -395.007 -49.092515 -244.23169 -50.274738 147.22888 -395.007 0 1556800 -395.00779 -395.00779 -4.3570025 -3.3149513 -6.3129151 -3.4431411 -395.00779 0 1556900 -395.00779 -395.00779 0.04487783 0.037347214 -0.035341405 0.13262768 -395.00779 0 1557000 -395.00779 -395.00779 0.031626831 0.032621659 0.0097749261 0.052483907 -395.00779 0 1557100 -395.00779 -395.00779 0.007530223 0.012406968 0.0073084057 0.0028752952 -395.00779 0 1557200 -395.00779 -395.00779 1.8386225e-05 -3.4787047e-06 -6.1709794e-05 0.00012034717 -395.00779 0 1557300 -395.00779 -395.00779 4.1691101e-07 4.3759753e-07 2.5214612e-07 5.6098939e-07 -395.00779 0 1557388 -395.00779 -395.00779 5.3181349e-09 -2.8496891e-09 1.134846e-08 7.4556338e-09 -395.00779 0 Loop time of 0.592494 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 = -395.006998865 -395.007794958 -395.007794958 Force two-norm initial, final = 0.358098 1.7852e-11 Force max component initial, final = 0.293445 1.36339e-11 Final line search alpha, max atom move = 1 1.36339e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51355 | 0.51355 | 0.51355 | 0.0 | 86.68 Neigh | 0.015605 | 0.015605 | 0.015605 | 0.0 | 2.63 Comm | 0.01639 | 0.01639 | 0.01639 | 0.0 | 2.77 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.10 Other | | 0.04625 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1557388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557388 -394.95722 -394.95722 32.435763 -159.22491 -23.809999 280.3422 -394.95722 0 1557400 -394.959 -394.959 26.120996 31.578861 18.949032 27.835096 -394.959 0 1557500 -394.95926 -394.95926 10.94954 21.299288 13.63289 -2.0835594 -394.95926 0 1557600 -394.95929 -394.95929 -0.96064503 -0.84326507 -1.2641814 -0.77448857 -394.95929 0 1557700 -394.95929 -394.95929 0.13240284 0.19278846 -0.011801243 0.2162213 -394.95929 0 1557800 -394.95929 -394.95929 -0.015339842 -0.034305934 0.026530633 -0.038244225 -394.95929 0 1557900 -394.95929 -394.95929 -0.01700983 -0.038257385 0.014581119 -0.027353223 -394.95929 0 1558000 -394.95929 -394.95929 -0.0054236305 -0.011450667 -0.00057357809 -0.0042466463 -394.95929 0 1558100 -394.95929 -394.95929 0.0011531138 0.00054180065 0.00011545421 0.0028020865 -394.95929 0 1558200 -394.95929 -394.95929 0.0014787836 0.0015790453 0.0014544249 0.0014028806 -394.95929 0 1558300 -394.95929 -394.95929 0.00021618548 0.00023848866 0.00023427592 0.00017579186 -394.95929 0 1558400 -394.95929 -394.95929 1.4201114e-05 1.5784776e-05 1.5104057e-05 1.1714507e-05 -394.95929 0 1558500 -394.95929 -394.95929 1.0667294e-06 1.0056869e-06 1.0861269e-06 1.1083743e-06 -394.95929 0 1558583 -394.95929 -394.95929 -7.1209221e-09 -7.8638321e-09 -1.8176841e-08 4.6779069e-09 -394.95929 0 Loop time of 1.03504 on 1 procs for 1195 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 = -394.957222022 -394.959290734 -394.959290734 Force two-norm initial, final = 0.409564 2.61174e-11 Force max component initial, final = 0.336823 2.18406e-11 Final line search alpha, max atom move = 1 2.18406e-11 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90534 | 0.90534 | 0.90534 | 0.0 | 87.47 Neigh | 0.018299 | 0.018299 | 0.018299 | 0.0 | 1.77 Comm | 0.028056 | 0.028056 | 0.028056 | 0.0 | 2.71 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.10 Other | | 0.08208 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1558583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558583 -394.9913 -394.9913 -59.958621 -50.115199 84.373265 -214.13393 -394.9913 0 1558600 -394.9918 -394.9918 -14.533168 -51.348123 20.764483 -13.015865 -394.9918 0 1558700 -394.99191 -394.99191 0.89830119 -0.090541882 1.6247524 1.1606931 -394.99191 0 1558800 -394.99191 -394.99191 0.84867803 1.1125446 0.27536737 1.1581221 -394.99191 0 1558900 -394.99191 -394.99191 0.50302784 0.41230382 1.2818976 -0.18511793 -394.99191 0 1559000 -394.99191 -394.99191 0.044991285 0.013692429 0.090223939 0.031057487 -394.99191 0 1559100 -394.99191 -394.99191 0.022023778 0.0120581 0.045373546 0.0086396891 -394.99191 0 1559200 -394.99191 -394.99191 0.0034130016 0.0043924322 -0.00064156711 0.0064881396 -394.99191 0 1559300 -394.99191 -394.99191 -7.9045062e-05 -0.0016081658 -0.0017805681 0.0031515987 -394.99191 0 1559400 -394.99191 -394.99191 -8.4058424e-05 -9.6506309e-05 -8.2005264e-05 -7.3663701e-05 -394.99191 0 1559500 -394.99191 -394.99191 1.9313667e-07 2.7950343e-07 1.6829951e-07 1.3160708e-07 -394.99191 0 1559600 -394.99191 -394.99191 8.2203975e-09 5.2995398e-09 1.0557387e-08 8.8042656e-09 -394.99191 0 1559656 -394.99191 -394.99191 3.9770781e-10 9.5156301e-10 1.1987311e-09 -9.5717071e-10 -394.99191 0 Loop time of 0.942659 on 1 procs for 1073 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 = -394.991301739 -394.991910214 -394.991910214 Force two-norm initial, final = 0.289393 2.55593e-12 Force max component initial, final = 0.257313 1.44007e-12 Final line search alpha, max atom move = 1 1.44007e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81994 | 0.81994 | 0.81994 | 0.0 | 86.98 Neigh | 0.020828 | 0.020828 | 0.020828 | 0.0 | 2.21 Comm | 0.025886 | 0.025886 | 0.025886 | 0.0 | 2.75 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.10 Other | | 0.07488 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 48 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 : 1559656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559656 -394.94397 -394.94397 100.59775 -31.494453 -32.847998 366.13571 -394.94397 0 1559700 -394.94661 -394.94661 4.1852031 10.91373 3.3536482 -1.7117687 -394.94661 0 1559800 -394.94675 -394.94675 -0.79703869 -0.96142194 -0.39626521 -1.0334289 -394.94675 0 1559900 -394.94676 -394.94676 0.034624887 0.66895572 -0.086902397 -0.47817866 -394.94676 0 1560000 -394.94676 -394.94676 0.0047651934 0.0069933421 0.0084025976 -0.0011003597 -394.94676 0 1560100 -394.94676 -394.94676 -0.0017897176 -0.0024419148 -0.0014231192 -0.0015041187 -394.94676 0 1560200 -394.94676 -394.94676 -0.0022543586 -0.00099070432 -0.0027821841 -0.0029901873 -394.94676 0 1560262 -394.94676 -394.94676 -0.00020305446 6.5130968e-05 -0.00047292515 -0.00020136919 -394.94676 0 Loop time of 0.611083 on 1 procs for 606 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 = -394.943968322 -394.946755529 -394.946755529 Force two-norm initial, final = 0.468367 6.94808e-07 Force max component initial, final = 0.439912 5.6836e-07 Final line search alpha, max atom move = 1 5.6836e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5012 | 0.5012 | 0.5012 | 0.0 | 82.02 Neigh | 0.041814 | 0.041814 | 0.041814 | 0.0 | 6.84 Comm | 0.018045 | 0.018045 | 0.018045 | 0.0 | 2.95 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.09 Other | | 0.04935 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1560262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560262 -394.90206 -394.90206 104.11325 -2.1377337 -27.576055 342.05354 -394.90206 0 1560300 -394.90415 -394.90415 10.559135 7.7687418 12.316155 11.592507 -394.90415 0 1560400 -394.90427 -394.90427 1.8605371 -1.0657461 5.8834725 0.76388485 -394.90427 0 1560500 -394.90427 -394.90427 -0.40207614 -0.84995368 0.18110097 -0.5373757 -394.90427 0 1560600 -394.90427 -394.90427 -0.15532652 -0.32702023 -0.010960028 -0.1279993 -394.90427 0 1560700 -394.90427 -394.90427 -0.0018196772 0.045523803 -0.087760694 0.036777859 -394.90427 0 1560800 -394.90427 -394.90427 -0.007933671 -0.018998037 -0.017166974 0.012363998 -394.90427 0 1560900 -394.90427 -394.90427 0.042765947 0.04474246 0.04465879 0.038896591 -394.90427 0 1561000 -394.90427 -394.90427 0.00013532772 0.00024941257 0.0034975721 -0.0033410015 -394.90427 0 1561100 -394.90427 -394.90427 3.6479681e-06 3.890762e-06 4.8657675e-06 2.1873749e-06 -394.90427 0 1561200 -394.90427 -394.90427 -8.0792313e-09 -1.0700262e-08 -1.4829409e-08 1.2919772e-09 -394.90427 0 1561300 -394.90427 -394.90427 -2.1907398e-09 -6.0571597e-09 3.8714993e-09 -4.3865591e-09 -394.90427 0 1561316 -394.90427 -394.90427 8.5043338e-11 9.738723e-10 8.9324429e-10 -1.6119866e-09 -394.90427 0 Loop time of 1.05621 on 1 procs for 1054 steps with 116 atoms 94.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.90205507 -394.904268452 -394.904268452 Force two-norm initial, final = 0.434511 3.20514e-12 Force max component initial, final = 0.41107 1.93701e-12 Final line search alpha, max atom move = 1 1.93701e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92458 | 0.92458 | 0.92458 | 0.0 | 87.54 Neigh | 0.021636 | 0.021636 | 0.021636 | 0.0 | 2.05 Comm | 0.027184 | 0.027184 | 0.027184 | 0.0 | 2.57 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.10 Other | | 0.08155 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 50 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 : 1561316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561316 -394.86217 -394.86217 96.983009 1.8734635 -25.637867 314.71343 -394.86217 0 1561400 -394.86383 -394.86383 -12.777407 -20.524532 -4.8581837 -12.949506 -394.86383 0 1561500 -394.86386 -394.86386 -1.5942191 -1.7838629 -1.7730323 -1.2257621 -394.86386 0 1561600 -394.86386 -394.86386 -0.18458651 0.015859161 -0.011330765 -0.55828792 -394.86386 0 1561700 -394.86386 -394.86386 0.01760603 -0.010616661 0.099424862 -0.03599011 -394.86386 0 1561776 -394.86386 -394.86386 0.0014301158 0.0022194824 -0.0012606523 0.0033315172 -394.86386 0 Loop time of 0.459376 on 1 procs for 460 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 = -394.862174479 -394.863864202 -394.863864202 Force two-norm initial, final = 0.39746 7.94924e-06 Force max component initial, final = 0.378292 4.00412e-06 Final line search alpha, max atom move = 1 4.00412e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3786 | 0.3786 | 0.3786 | 0.0 | 82.42 Neigh | 0.030807 | 0.030807 | 0.030807 | 0.0 | 6.71 Comm | 0.013524 | 0.013524 | 0.013524 | 0.0 | 2.94 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.02 Modify | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.10 Other | | 0.03593 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1561776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561776 -394.82522 -394.82522 107.21615 27.975751 -18.670359 312.34305 -394.82522 0 1561800 -394.82653 -394.82653 -13.0538 1.2187829 -50.284641 9.9044596 -394.82653 0 1561900 -394.82668 -394.82668 -1.7588176 -2.2873547 -2.2960301 -0.69306794 -394.82668 0 1562000 -394.82669 -394.82669 -0.19232504 -0.26379578 -0.26577539 -0.047403945 -394.82669 0 1562100 -394.82669 -394.82669 0.038389959 0.11040951 0.11864018 -0.11387981 -394.82669 0 1562200 -394.82669 -394.82669 -0.037578476 -0.034568987 -0.038605425 -0.039561017 -394.82669 0 1562300 -394.82669 -394.82669 0.02674571 0.023822144 0.028749698 0.027665287 -394.82669 0 1562400 -394.82669 -394.82669 0.0007539956 0.00044377231 0.00083451198 0.00098370251 -394.82669 0 1562500 -394.82669 -394.82669 -0.00045320393 -0.00052568489 -0.00061765263 -0.00021627428 -394.82669 0 1562600 -394.82669 -394.82669 -6.3880359e-08 -9.0011957e-08 -7.1258903e-08 -3.0370216e-08 -394.82669 0 1562700 -394.82669 -394.82669 1.3887815e-09 4.865808e-09 1.3368527e-09 -2.0363163e-09 -394.82669 0 1562800 -394.82669 -394.82669 3.6924836e-10 8.4025987e-10 4.9926046e-10 -2.3177525e-10 -394.82669 0 1562843 -394.82669 -394.82669 1.7698893e-09 -7.7186176e-10 -4.4471148e-09 1.0528644e-08 -394.82669 0 Loop time of 1.03148 on 1 procs for 1067 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 = -394.825217494 -394.826694418 -394.826694418 Force two-norm initial, final = 0.39246 1.39605e-11 Force max component initial, final = 0.375513 1.26569e-11 Final line search alpha, max atom move = 1 1.26569e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8878 | 0.8878 | 0.8878 | 0.0 | 86.07 Neigh | 0.033067 | 0.033067 | 0.033067 | 0.0 | 3.21 Comm | 0.027654 | 0.027654 | 0.027654 | 0.0 | 2.68 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.02 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.10 Other | | 0.08171 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1562843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562843 -394.79339 -394.79339 117.9835 63.665308 -10.140143 300.42533 -394.79339 0 1562900 -394.7946 -394.7946 19.822053 29.67831 26.661288 3.1265604 -394.7946 0 1563000 -394.79463 -394.79463 -0.10970988 0.24267642 0.082136042 -0.6539421 -394.79463 0 1563100 -394.79463 -394.79463 -0.36654804 -0.10705916 -0.17076586 -0.82181909 -394.79463 0 1563200 -394.79463 -394.79463 -0.30458767 -0.46745501 -0.58471592 0.13840793 -394.79463 0 1563300 -394.79463 -394.79463 0.010479162 -0.016542836 0.01780253 0.030177791 -394.79463 0 1563400 -394.79463 -394.79463 0.0006146186 0.00051288379 0.00066830238 0.00066266963 -394.79463 0 1563500 -394.79463 -394.79463 4.7179697e-05 3.9436058e-05 5.1059531e-05 5.1043502e-05 -394.79463 0 1563570 -394.79463 -394.79463 -8.9094184e-08 -2.1141058e-07 -3.8403766e-07 3.2816568e-07 -394.79463 0 Loop time of 0.724685 on 1 procs for 727 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 = -394.793386979 -394.794632511 -394.794632511 Force two-norm initial, final = 0.381265 2.72342e-09 Force max component initial, final = 0.361257 5.54039e-10 Final line search alpha, max atom move = 1 5.54039e-10 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61294 | 0.61294 | 0.61294 | 0.0 | 84.58 Neigh | 0.031265 | 0.031265 | 0.031265 | 0.0 | 4.31 Comm | 0.020024 | 0.020024 | 0.020024 | 0.0 | 2.76 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.10 Other | | 0.05964 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1563570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563570 -394.7686 -394.7686 119.3403 90.972709 -2.4261996 269.4744 -394.7686 0 1563600 -394.7694 -394.7694 -3.2092884 -3.3838694 3.8290766 -10.073072 -394.7694 0 1563700 -394.76951 -394.76951 -0.3446519 -0.6688566 -0.78113406 0.41603495 -394.76951 0 1563800 -394.76951 -394.76951 -0.20265652 -0.586336 0.025967532 -0.047601096 -394.76951 0 1563900 -394.76951 -394.76951 -0.034624635 -0.01002277 -0.097070973 0.0032198381 -394.76951 0 1564000 -394.76951 -394.76951 -0.072000687 -0.1085272 -0.028015135 -0.079459728 -394.76951 0 1564100 -394.76951 -394.76951 -0.013230519 -0.012664076 -0.0042981352 -0.022729345 -394.76951 0 1564200 -394.76951 -394.76951 -0.00097664903 -0.0020257624 -0.00012128669 -0.00078289798 -394.76951 0 1564300 -394.76951 -394.76951 0.00070940185 0.00061655752 0.00033852486 0.0011731232 -394.76951 0 1564390 -394.76951 -394.76951 -1.96269e-05 -1.1976095e-05 -2.4822783e-05 -2.2081823e-05 -394.76951 0 Loop time of 0.801344 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 = -394.768595792 -394.769506627 -394.769506627 Force two-norm initial, final = 0.350461 4.30272e-08 Force max component initial, final = 0.324108 2.98647e-08 Final line search alpha, max atom move = 1 2.98647e-08 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68909 | 0.68909 | 0.68909 | 0.0 | 85.99 Neigh | 0.023288 | 0.023288 | 0.023288 | 0.0 | 2.91 Comm | 0.022265 | 0.022265 | 0.022265 | 0.0 | 2.78 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.02 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.10 Other | | 0.06575 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1564390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564390 -394.75221 -394.75221 105.10453 94.579492 2.2306571 218.50345 -394.75221 0 1564400 -394.75257 -394.75257 114.74846 63.779451 172.96626 107.49968 -394.75257 0 1564500 -394.75272 -394.75272 0.9213009 1.55118 0.41585082 0.79687191 -394.75272 0 1564600 -394.75272 -394.75272 -0.38058957 -0.1992968 -0.67269141 -0.2697805 -394.75272 0 1564700 -394.75272 -394.75272 0.24297717 0.03037607 0.32072565 0.37782978 -394.75272 0 1564800 -394.75272 -394.75272 -0.015107877 0.0041698292 -0.012432142 -0.037061318 -394.75272 0 1564900 -394.75272 -394.75272 -0.0035001286 -0.0021843603 -0.0063112655 -0.00200476 -394.75272 0 1564983 -394.75272 -394.75272 0.0015853624 -0.0002048165 0.0044062957 0.00055460789 -394.75272 0 Loop time of 0.566282 on 1 procs for 593 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 = -394.75221182 -394.752724053 -394.752724053 Force two-norm initial, final = 0.291193 5.38089e-06 Force max component initial, final = 0.26286 5.30222e-06 Final line search alpha, max atom move = 1 5.30222e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47927 | 0.47927 | 0.47927 | 0.0 | 84.63 Neigh | 0.026221 | 0.026221 | 0.026221 | 0.0 | 4.63 Comm | 0.015909 | 0.015909 | 0.015909 | 0.0 | 2.81 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.02 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.09 Other | | 0.04423 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1564983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564983 -394.74463 -394.74463 65.813438 58.047717 0.96641162 138.42619 -394.74463 0 1565000 -394.74475 -394.74475 4.6557037 5.9379572 24.982526 -16.953372 -394.74475 0 1565100 -394.74478 -394.74478 0.56981972 0.14980211 0.69432648 0.86533058 -394.74478 0 1565200 -394.74478 -394.74478 0.29197835 0.22853741 0.055232069 0.59216558 -394.74478 0 1565300 -394.74478 -394.74478 0.27038468 0.61975056 0.21049043 -0.019086935 -394.74478 0 1565400 -394.74478 -394.74478 -0.068378648 -0.042369683 -0.08580342 -0.076962843 -394.74478 0 1565500 -394.74478 -394.74478 0.02826064 0.0073578914 -0.041963081 0.11938711 -394.74478 0 1565600 -394.74478 -394.74478 -0.00082579733 -0.0041442609 0.00093025942 0.00073660948 -394.74478 0 1565700 -394.74478 -394.74478 0.00010233855 0.00010348841 0.0001024835 0.00010104374 -394.74478 0 1565800 -394.74478 -394.74478 -2.2259577e-09 -3.1588205e-08 -5.0499098e-09 2.9960242e-08 -394.74478 0 1565900 -394.74478 -394.74478 -1.4725844e-08 -5.0205756e-09 -1.2136411e-08 -2.7020545e-08 -394.74478 0 1565999 -394.74478 -394.74478 5.5273873e-09 1.3781259e-08 4.8570525e-09 -2.0561492e-09 -394.74478 0 Loop time of 0.957704 on 1 procs for 1016 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 = -394.744625413 -394.744779475 -394.744779475 Force two-norm initial, final = 0.182247 2.21656e-11 Force max component initial, final = 0.166558 1.6583e-11 Final line search alpha, max atom move = 1 1.6583e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8298 | 0.8298 | 0.8298 | 0.0 | 86.64 Neigh | 0.024014 | 0.024014 | 0.024014 | 0.0 | 2.51 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 2.71 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.09 Other | | 0.0768 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 56 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 : 1565999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565999 -394.74548 -394.74548 14.275245 0.9154787 -0.11416546 42.024423 -394.74548 0 1566000 -394.74548 -394.74548 -17.553889 -22.433347 -22.644431 -7.5838874 -394.74548 0 1566100 -394.74551 -394.74551 0.38322085 0.00027424773 0.85311749 0.2962708 -394.74551 0 1566200 -394.74551 -394.74551 0.90633962 1.7872523 1.1899573 -0.25819074 -394.74551 0 1566300 -394.74551 -394.74551 -0.11135513 -0.19700124 -0.06624398 -0.070820165 -394.74551 0 1566400 -394.74551 -394.74551 0.0028614249 0.0028753424 0.00017201553 0.0055369167 -394.74551 0 1566439 -394.74551 -394.74551 -0.001093551 -0.0012601821 -0.00019697647 -0.0018234944 -394.74551 0 Loop time of 0.446507 on 1 procs for 440 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 = -394.745476836 -394.74550705 -394.74550705 Force two-norm initial, final = 0.0531884 2.86392e-06 Force max component initial, final = 0.0505703 2.19423e-06 Final line search alpha, max atom move = 1 2.19423e-06 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39023 | 0.39023 | 0.39023 | 0.0 | 87.40 Neigh | 0.0065324 | 0.0065324 | 0.0065324 | 0.0 | 1.46 Comm | 0.011921 | 0.011921 | 0.011921 | 0.0 | 2.67 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.10 Other | | 0.03728 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 18 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 : 1566439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566439 -394.75461 -394.75461 -29.988538 -44.235164 4.2848778 -50.015327 -394.75461 0 1566500 -394.7548 -394.7548 0.55464629 -0.70597468 1.5180678 0.85184572 -394.7548 0 1566600 -394.75481 -394.75481 1.6971146 2.1807341 -0.34378787 3.2543975 -394.75481 0 1566700 -394.75481 -394.75481 0.90471406 1.680756 0.43201179 0.60137442 -394.75481 0 1566800 -394.75481 -394.75481 1.871091 0.52698537 1.9061671 3.1801205 -394.75481 0 1566900 -394.75481 -394.75481 0.016595385 0.0032542149 -0.011884583 0.058416524 -394.75481 0 1567000 -394.75481 -394.75481 0.024676955 0.030840665 0.046706626 -0.003516427 -394.75481 0 1567100 -394.75481 -394.75481 0.0079262995 0.014778317 -0.0044570335 0.013457615 -394.75481 0 1567200 -394.75481 -394.75481 3.26752e-05 6.6958966e-05 -6.0413972e-05 9.1480605e-05 -394.75481 0 1567300 -394.75481 -394.75481 1.8742175e-05 -7.7457587e-06 3.0445799e-05 3.3526486e-05 -394.75481 0 1567400 -394.75481 -394.75481 2.334712e-07 -3.486843e-07 9.6764708e-07 8.1450833e-08 -394.75481 0 1567500 -394.75481 -394.75481 4.8119794e-09 2.6826699e-10 4.8361094e-09 9.3315619e-09 -394.75481 0 1567600 -394.75481 -394.75481 1.1570131e-08 8.5095454e-09 1.745484e-08 8.7460083e-09 -394.75481 0 1567700 -394.75481 -394.75481 -1.1819685e-08 4.2068939e-09 -2.5671541e-08 -1.3994408e-08 -394.75481 0 1567704 -394.75481 -394.75481 -1.3872728e-09 -2.1001999e-09 -9.1081827e-10 -1.1508001e-09 -394.75481 0 Loop time of 1.17964 on 1 procs for 1265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.754612888 -394.754808872 -394.754808872 Force two-norm initial, final = 0.090657 4.68161e-12 Force max component initial, final = 0.0601868 2.52728e-12 Final line search alpha, max atom move = 1 2.52728e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0409 | 1.0409 | 1.0409 | 0.0 | 88.24 Neigh | 0.0099382 | 0.0099382 | 0.0099382 | 0.0 | 0.84 Comm | 0.03105 | 0.03105 | 0.03105 | 0.0 | 2.63 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.03 Modify | 0.0011709 | 0.0011709 | 0.0011709 | 0.0 | 0.10 Other | | 0.09622 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 26 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 : 1567704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567704 -394.77206 -394.77206 -55.752611 -56.777553 16.486926 -126.96721 -394.77206 0 1567800 -394.77259 -394.77259 2.4832832 6.932314 3.61165 -3.0941142 -394.77259 0 1567900 -394.7726 -394.7726 -0.68014121 -0.60991736 -1.023474 -0.40703224 -394.7726 0 1568000 -394.7726 -394.7726 0.0055009593 -0.042716533 -0.0028036225 0.062023034 -394.7726 0 1568100 -394.7726 -394.7726 -0.056092803 -0.0045608691 -0.05063002 -0.11308752 -394.7726 0 1568200 -394.7726 -394.7726 0.008924441 -0.020545186 0.043529967 0.0037885418 -394.7726 0 1568300 -394.7726 -394.7726 0.014601191 0.012597936 0.024578907 0.0066267297 -394.7726 0 1568400 -394.7726 -394.7726 0.0043775737 0.0036956888 0.0073949603 0.0020420722 -394.7726 0 1568500 -394.7726 -394.7726 -5.1490627e-05 2.9238219e-05 -0.00010349492 -8.0215182e-05 -394.7726 0 1568600 -394.7726 -394.7726 -7.932562e-08 2.967762e-08 -1.3283722e-07 -1.3481726e-07 -394.7726 0 1568700 -394.7726 -394.7726 6.8351542e-11 -3.34562e-10 -7.5514793e-10 1.2947646e-09 -394.7726 0 1568710 -394.7726 -394.7726 9.8975982e-10 2.8034223e-09 1.0755745e-09 -9.0971736e-10 -394.7726 0 Loop time of 0.985603 on 1 procs for 1006 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.772058912 -394.772595245 -394.772595245 Force two-norm initial, final = 0.180349 4.11231e-12 Force max component initial, final = 0.152776 3.37306e-12 Final line search alpha, max atom move = 1 3.37306e-12 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85987 | 0.85987 | 0.85987 | 0.0 | 87.24 Neigh | 0.016839 | 0.016839 | 0.016839 | 0.0 | 1.71 Comm | 0.026165 | 0.026165 | 0.026165 | 0.0 | 2.65 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.10 Other | | 0.08156 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1568710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568710 -394.79764 -394.79764 -67.849395 -43.958664 29.96483 -189.55435 -394.79764 0 1568800 -394.79855 -394.79855 -11.534033 -6.6282591 -19.581299 -8.392541 -394.79855 0 1568900 -394.79856 -394.79856 0.18133971 0.20214126 -0.027767499 0.36964537 -394.79856 0 1569000 -394.79856 -394.79856 -0.40644608 -0.40603851 -0.25057872 -0.56272102 -394.79856 0 1569100 -394.79856 -394.79856 0.12166794 0.40957598 -0.015326061 -0.029246094 -394.79856 0 1569200 -394.79856 -394.79856 -0.0088667205 -0.0026296639 0.0024791357 -0.026449633 -394.79856 0 1569300 -394.79856 -394.79856 -0.0087847646 0.037093627 -0.044563353 -0.018884568 -394.79856 0 1569400 -394.79856 -394.79856 -0.0074011069 -0.012407183 -0.0076884685 -0.0021076696 -394.79856 0 1569500 -394.79856 -394.79856 3.0171591e-05 5.0532135e-05 0.00037004623 -0.00033006359 -394.79856 0 1569600 -394.79856 -394.79856 4.325337e-05 3.0899736e-05 4.9668087e-05 4.9192286e-05 -394.79856 0 1569700 -394.79856 -394.79856 -1.3988408e-08 1.8689705e-06 1.787123e-06 -3.6980587e-06 -394.79856 0 1569800 -394.79856 -394.79856 -4.8453401e-08 6.3627087e-08 5.5169095e-08 -2.6415639e-07 -394.79856 0 1569844 -394.79856 -394.79856 -4.4959393e-09 -9.4513141e-09 -1.0219121e-09 -3.0145916e-09 -394.79856 0 Loop time of 1.08094 on 1 procs for 1134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.797635676 -394.798560988 -394.798560988 Force two-norm initial, final = 0.250453 1.52009e-11 Force max component initial, final = 0.228054 1.13695e-11 Final line search alpha, max atom move = 1 1.13695e-11 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94346 | 0.94346 | 0.94346 | 0.0 | 87.28 Neigh | 0.018713 | 0.018713 | 0.018713 | 0.0 | 1.73 Comm | 0.029196 | 0.029196 | 0.029196 | 0.0 | 2.70 Output | 0.00021338 | 0.00021338 | 0.00021338 | 0.0 | 0.02 Modify | 0.0010791 | 0.0010791 | 0.0010791 | 0.0 | 0.10 Other | | 0.08828 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1569844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569844 -394.8309 -394.8309 -75.532879 -22.760065 38.482273 -242.32085 -394.8309 0 1569900 -394.83218 -394.83218 -0.66553959 -0.92461038 -3.4049946 2.3329862 -394.83218 0 1570000 -394.83222 -394.83222 -1.110584 -0.63391886 1.315525 -4.0133582 -394.83222 0 1570100 -394.83222 -394.83222 -0.65942058 -0.7260036 -0.71277838 -0.53947975 -394.83222 0 1570200 -394.83222 -394.83222 0.054555567 0.093619537 0.073413898 -0.0033667344 -394.83222 0 1570300 -394.83222 -394.83222 0.014780163 0.0050416156 0.021438072 0.017860803 -394.83222 0 1570400 -394.83222 -394.83222 0.0051029235 0.0048737114 0.015767427 -0.0053323676 -394.83222 0 1570500 -394.83222 -394.83222 0.0073962522 0.0084384481 0.0080897001 0.0056606085 -394.83222 0 1570585 -394.83222 -394.83222 -0.015864472 -0.01868986 -0.013022283 -0.015881274 -394.83222 0 Loop time of 0.755596 on 1 procs for 741 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 = -394.830903421 -394.832217651 -394.832217651 Force two-norm initial, final = 0.3111 3.34594e-05 Force max component initial, final = 0.291487 2.24777e-05 Final line search alpha, max atom move = 1 2.24777e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63632 | 0.63632 | 0.63632 | 0.0 | 84.21 Neigh | 0.036805 | 0.036805 | 0.036805 | 0.0 | 4.87 Comm | 0.021095 | 0.021095 | 0.021095 | 0.0 | 2.79 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.02 Modify | 0.00071073 | 0.00071073 | 0.00071073 | 0.0 | 0.09 Other | | 0.06052 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1570585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570585 -394.87126 -394.87126 -90.125199 -13.233861 38.217281 -295.35902 -394.87126 0 1570600 -394.87274 -394.87274 -77.531774 -22.056261 -202.80847 -7.7305863 -394.87274 0 1570700 -394.87304 -394.87304 1.8230149 1.7071527 2.0297445 1.7321475 -394.87304 0 1570800 -394.87305 -394.87305 0.22826057 0.51604336 0.15519041 0.013547945 -394.87305 0 1570900 -394.87305 -394.87305 0.56497918 0.5206234 0.69892166 0.47539248 -394.87305 0 1571000 -394.87305 -394.87305 -0.0030798476 -0.0037800208 -0.0039639484 -0.0014955735 -394.87305 0 1571100 -394.87305 -394.87305 1.0274296e-05 -0.00026688646 6.3041826e-05 0.00023466752 -394.87305 0 1571200 -394.87305 -394.87305 -4.9547161e-05 0.00038280885 0.00043116726 -0.0009626176 -394.87305 0 1571300 -394.87305 -394.87305 -4.0942862e-07 2.3750424e-05 -4.928346e-05 2.430475e-05 -394.87305 0 1571400 -394.87305 -394.87305 -7.1928353e-08 6.6361833e-07 -8.4602637e-07 -3.3377024e-08 -394.87305 0 1571429 -394.87305 -394.87305 5.5823692e-10 3.3228014e-09 2.1190808e-08 -2.2838899e-08 -394.87305 0 Loop time of 0.851271 on 1 procs for 844 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 = -394.871257378 -394.873047238 -394.873047238 Force two-norm initial, final = 0.374213 3.79428e-11 Force max component initial, final = 0.355216 2.74708e-11 Final line search alpha, max atom move = 1 2.74708e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73298 | 0.73298 | 0.73298 | 0.0 | 86.10 Neigh | 0.025765 | 0.025765 | 0.025765 | 0.0 | 3.03 Comm | 0.023135 | 0.023135 | 0.023135 | 0.0 | 2.72 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.00082397 | 0.00082397 | 0.00082397 | 0.0 | 0.10 Other | | 0.06839 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1571429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571429 -394.9186 -394.9186 -114.42972 -10.440276 30.868509 -363.71739 -394.9186 0 1571500 -394.92121 -394.92121 -5.1281028 -8.2336578 -11.794032 4.6433813 -394.92121 0 1571600 -394.92125 -394.92125 0.96997134 1.9296163 0.44769064 0.53260708 -394.92125 0 1571700 -394.92125 -394.92125 0.4127706 0.69809034 0.5837325 -0.043511052 -394.92125 0 1571800 -394.92125 -394.92125 -0.86988172 -0.49186441 -0.46311807 -1.6546627 -394.92125 0 1571900 -394.92125 -394.92125 -0.072168169 -0.055197292 -0.046100931 -0.11520628 -394.92125 0 1571975 -394.92125 -394.92125 0.0044167073 0.012408178 0.0054020227 -0.0045600791 -394.92125 0 Loop time of 0.514782 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 = -394.918595303 -394.921250877 -394.921250877 Force two-norm initial, final = 0.456572 3.63317e-05 Force max component initial, final = 0.437325 1.49139e-05 Final line search alpha, max atom move = 1 1.49139e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43189 | 0.43189 | 0.43189 | 0.0 | 83.90 Neigh | 0.028896 | 0.028896 | 0.028896 | 0.0 | 5.61 Comm | 0.014431 | 0.014431 | 0.014431 | 0.0 | 2.80 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.02 Modify | 0.00046182 | 0.00046182 | 0.00046182 | 0.0 | 0.09 Other | | 0.03902 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 72 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 : 1571975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571975 -394.97459 -394.97459 -129.9997 19.092482 25.214415 -434.30599 -394.97459 0 1572000 -394.97761 -394.97761 -26.001985 -17.996258 -72.67747 12.667773 -394.97761 0 1572100 -394.97808 -394.97808 2.5311934 7.6864902 1.5881616 -1.6810715 -394.97808 0 1572200 -394.97811 -394.97811 0.36771797 0.28627613 1.0343957 -0.21751789 -394.97811 0 1572300 -394.97811 -394.97811 0.50867365 0.34953234 0.21883291 0.95765571 -394.97811 0 1572400 -394.97811 -394.97811 0.08621211 0.069951685 0.07931734 0.10936731 -394.97811 0 1572500 -394.97811 -394.97811 0.058487537 0.070382012 0.056363169 0.04871743 -394.97811 0 1572600 -394.97811 -394.97811 0.016098119 -0.068594784 -0.045204296 0.16209344 -394.97811 0 1572700 -394.97811 -394.97811 0.00034917826 0.0003463298 0.0010371551 -0.00033595015 -394.97811 0 1572800 -394.97811 -394.97811 0.00073458781 0.0026215703 0.00058016566 -0.00099797259 -394.97811 0 1572900 -394.97811 -394.97811 7.6609406e-06 1.4457744e-05 -1.1199199e-05 1.9724277e-05 -394.97811 0 1573000 -394.97811 -394.97811 1.4432033e-06 -5.9325262e-06 6.9913385e-06 3.2707975e-06 -394.97811 0 1573100 -394.97811 -394.97811 -2.3314427e-07 2.3066346e-07 -3.5788502e-07 -5.7221126e-07 -394.97811 0 1573200 -394.97811 -394.97811 -4.5199466e-09 -6.1070016e-09 -3.5835803e-09 -3.8692579e-09 -394.97811 0 1573250 -394.97811 -394.97811 1.7887601e-09 5.3689371e-09 -1.0183728e-09 1.015716e-09 -394.97811 0 Loop time of 1.56961 on 1 procs for 1275 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.974590647 -394.978110462 -394.978110462 Force two-norm initial, final = 0.54322 7.54273e-12 Force max component initial, final = 0.522038 6.45053e-12 Final line search alpha, max atom move = 1 6.45053e-12 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 84.76 Neigh | 0.038421 | 0.038421 | 0.038421 | 0.0 | 2.45 Comm | 0.034418 | 0.034418 | 0.034418 | 0.0 | 2.19 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.0011964 | 0.0011964 | 0.0011964 | 0.0 | 0.08 Other | | 0.1649 | | | 10.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1573250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573250 -395.03572 -395.03572 -40.789245 161.82739 43.676783 -327.87191 -395.03572 0 1573300 -395.03744 -395.03744 21.140759 12.117257 28.336785 22.968236 -395.03744 0 1573400 -395.03751 -395.03751 -1.0386653 -2.1036288 -1.0042543 -0.0081126631 -395.03751 0 1573500 -395.03751 -395.03751 -0.084424695 0.15708291 0.11752902 -0.52788601 -395.03751 0 1573600 -395.03751 -395.03751 0.0014276898 -0.0066375643 0.027335198 -0.016414564 -395.03751 0 1573700 -395.03751 -395.03751 -7.4588168e-05 0.0066210087 -0.00034729548 -0.0064974778 -395.03751 0 1573800 -395.03751 -395.03751 -0.00020408774 -9.4767238e-05 0.00073171474 -0.0012492107 -395.03751 0 1573900 -395.03751 -395.03751 -0.00060004388 -0.0018804461 0.00016268921 -8.237473e-05 -395.03751 0 1574000 -395.03751 -395.03751 -0.00020674699 -0.00033404706 6.5111519e-05 -0.00035130543 -395.03751 0 1574100 -395.03751 -395.03751 -8.6792382e-08 8.1931185e-07 -2.0031329e-06 9.2344393e-07 -395.03751 0 1574200 -395.03751 -395.03751 -2.8142088e-08 -1.1033722e-08 -8.9722854e-10 -7.2495315e-08 -395.03751 0 1574236 -395.03751 -395.03751 -8.6649421e-09 -2.9723603e-08 -2.066116e-09 5.7948929e-09 -395.03751 0 Loop time of 0.911433 on 1 procs for 986 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 = -395.03571978 -395.037507715 -395.037507715 Force two-norm initial, final = 0.456007 3.7698e-11 Force max component initial, final = 0.393974 3.57014e-11 Final line search alpha, max atom move = 1 3.57014e-11 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79588 | 0.79588 | 0.79588 | 0.0 | 87.32 Neigh | 0.016709 | 0.016709 | 0.016709 | 0.0 | 1.83 Comm | 0.025099 | 0.025099 | 0.025099 | 0.0 | 2.75 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.09 Other | | 0.07273 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1574236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574236 -395.08866 -395.08866 18.689578 225.47715 49.565256 -218.97368 -395.08866 0 1574300 -395.08944 -395.08944 1.448349 4.3498978 -1.0444151 1.0395642 -395.08944 0 1574400 -395.08947 -395.08947 1.0990409 -0.10553129 2.6071565 0.79549753 -395.08947 0 1574500 -395.08947 -395.08947 -0.0089394595 -0.021199656 0.20761444 -0.21323316 -395.08947 0 1574600 -395.08947 -395.08947 0.04347564 0.15428841 -0.041911334 0.018049842 -395.08947 0 1574700 -395.08947 -395.08947 0.12379828 0.042117986 0.14167513 0.18760173 -395.08947 0 1574800 -395.08947 -395.08947 0.034695364 0.03515629 -0.0035485558 0.072478359 -395.08947 0 1574847 -395.08947 -395.08947 -0.0019438558 -0.002719804 -0.0024854845 -0.00062627884 -395.08947 0 Loop time of 0.587574 on 1 procs for 611 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 = -395.088662886 -395.089467516 -395.089467516 Force two-norm initial, final = 0.389145 5.46022e-06 Force max component initial, final = 0.270902 3.26655e-06 Final line search alpha, max atom move = 1 3.26655e-06 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50663 | 0.50663 | 0.50663 | 0.0 | 86.22 Neigh | 0.017509 | 0.017509 | 0.017509 | 0.0 | 2.98 Comm | 0.016018 | 0.016018 | 0.016018 | 0.0 | 2.73 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.10 Other | | 0.04674 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1574847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574847 -395.131 -395.131 -17.618816 106.95777 42.778086 -202.5923 -395.131 0 1574900 -395.13166 -395.13166 -1.3201481 0.12728563 -1.6059487 -2.4817812 -395.13166 0 1575000 -395.13169 -395.13169 0.29815748 0.83224513 -0.070930556 0.13315789 -395.13169 0 1575100 -395.13169 -395.13169 1.2136561 1.9217007 2.83205 -1.1127824 -395.13169 0 1575200 -395.13169 -395.13169 -0.0068445149 0.039923 -0.029819509 -0.030637036 -395.13169 0 1575300 -395.13169 -395.13169 -0.046712688 -0.0057547639 -0.10814332 -0.026239975 -395.13169 0 1575400 -395.13169 -395.13169 0.0061950413 0.03614545 0.0015706606 -0.019130987 -395.13169 0 1575500 -395.13169 -395.13169 0.040286268 0.045000871 0.022037494 0.053820439 -395.13169 0 1575600 -395.13169 -395.13169 0.0078376157 0.012761171 0.0083767421 0.0023749338 -395.13169 0 1575700 -395.13169 -395.13169 0.0010063452 0.0012570465 0.0031289938 -0.0013670048 -395.13169 0 1575800 -395.13169 -395.13169 3.4917203e-05 3.6656562e-05 9.9800715e-05 -3.1705667e-05 -395.13169 0 1575900 -395.13169 -395.13169 1.9048305e-06 2.2925037e-07 3.6879861e-07 5.1164424e-06 -395.13169 0 1576000 -395.13169 -395.13169 -8.829576e-08 5.2715655e-08 1.0811961e-07 -4.2572254e-07 -395.13169 0 1576089 -395.13169 -395.13169 -2.0118256e-09 -5.0886224e-10 -3.1786807e-09 -2.3479337e-09 -395.13169 0 Loop time of 1.19726 on 1 procs for 1242 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131004831 -395.131694269 -395.131694269 Force two-norm initial, final = 0.287679 5.20971e-12 Force max component initial, final = 0.243405 3.81865e-12 Final line search alpha, max atom move = 1 3.81865e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0348 | 1.0348 | 1.0348 | 0.0 | 86.43 Neigh | 0.031934 | 0.031934 | 0.031934 | 0.0 | 2.67 Comm | 0.032103 | 0.032103 | 0.032103 | 0.0 | 2.68 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.02 Modify | 0.0010936 | 0.0010936 | 0.0010936 | 0.0 | 0.09 Other | | 0.09711 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 76 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 : 1576089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576089 -395.16615 -395.16615 -53.465963 -14.474651 43.982507 -189.90575 -395.16615 0 1576100 -395.16662 -395.16662 -36.016693 -38.316428 -9.6916559 -60.041995 -395.16662 0 1576200 -395.16674 -395.16674 -0.24995054 -0.035036545 -0.62430738 -0.090507706 -395.16674 0 1576300 -395.16674 -395.16674 -2.0290632 -1.5565462 -2.1758031 -2.3548403 -395.16674 0 1576400 -395.16674 -395.16674 -0.17513918 -0.22966747 -0.20334672 -0.092403334 -395.16674 0 1576500 -395.16674 -395.16674 0.029773998 0.042713097 0.041585872 0.0050230241 -395.16674 0 1576600 -395.16674 -395.16674 0.048004822 0.056094352 0.062683361 0.025236752 -395.16674 0 1576700 -395.16674 -395.16674 0.0070441286 0.008519381 0.00053025784 0.012082747 -395.16674 0 1576800 -395.16674 -395.16674 -0.018508518 0.011799445 -0.023669449 -0.043655551 -395.16674 0 1576834 -395.16674 -395.16674 0.065777177 0.089138442 0.051342791 0.056850299 -395.16674 0 Loop time of 0.729715 on 1 procs for 745 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 = -395.166147225 -395.166743244 -395.166743244 Force two-norm initial, final = 0.242235 0.000141543 Force max component initial, final = 0.228147 0.000107072 Final line search alpha, max atom move = 1 0.000107072 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62383 | 0.62383 | 0.62383 | 0.0 | 85.49 Neigh | 0.025957 | 0.025957 | 0.025957 | 0.0 | 3.56 Comm | 0.019963 | 0.019963 | 0.019963 | 0.0 | 2.74 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.02 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.10 Other | | 0.05909 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1576834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576834 -395.19612 -395.19612 -70.862124 -109.76933 47.63012 -150.44717 -395.19612 0 1576900 -395.19644 -395.19644 -3.929654 -2.5049396 -2.7012418 -6.5827807 -395.19644 0 1577000 -395.19645 -395.19645 0.87058154 1.195547 0.55483681 0.86136081 -395.19645 0 1577100 -395.19645 -395.19645 0.001925781 0.23280897 0.13037149 -0.35740311 -395.19645 0 1577200 -395.19645 -395.19645 0.04557179 0.053930678 0.052471574 0.030313117 -395.19645 0 1577300 -395.19645 -395.19645 -0.090123756 -0.12760263 -0.0039701829 -0.13879846 -395.19645 0 1577400 -395.19645 -395.19645 -0.026674113 -0.0078744426 -0.020838407 -0.051309491 -395.19645 0 1577455 -395.19645 -395.19645 0.010967832 0.029864738 0.0026123945 0.00042636349 -395.19645 0 Loop time of 0.575006 on 1 procs for 621 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 = -395.196116341 -395.196450005 -395.196450005 Force two-norm initial, final = 0.23482 4.50578e-05 Force max component initial, final = 0.18072 3.58731e-05 Final line search alpha, max atom move = 1 3.58731e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48919 | 0.48919 | 0.48919 | 0.0 | 85.08 Neigh | 0.024702 | 0.024702 | 0.024702 | 0.0 | 4.30 Comm | 0.015838 | 0.015838 | 0.015838 | 0.0 | 2.75 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.02 Modify | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.10 Other | | 0.04458 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1577455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577455 -395.21865 -395.21865 -74.955018 -189.98698 50.982781 -85.860854 -395.21865 0 1577500 -395.21874 -395.21874 -1.1706721 -1.2186386 -0.81317366 -1.4802041 -395.21874 0 1577600 -395.21875 -395.21875 0.15068733 -0.024362159 -0.23279439 0.70921854 -395.21875 0 1577700 -395.21875 -395.21875 -0.23081214 -0.05692761 -0.26816079 -0.36734801 -395.21875 0 1577800 -395.21875 -395.21875 -0.056850291 -0.25256798 -0.10958636 0.19160347 -395.21875 0 1577900 -395.21875 -395.21875 -0.0034807914 -0.0034631369 -0.0020949934 -0.0048842438 -395.21875 0 1578000 -395.21875 -395.21875 -9.6021397e-05 -0.00030304357 -5.3635136e-05 6.8614514e-05 -395.21875 0 1578100 -395.21875 -395.21875 2.0739817e-05 1.9185308e-05 1.492087e-05 2.8113273e-05 -395.21875 0 1578200 -395.21875 -395.21875 -4.1257052e-09 1.3048798e-07 -3.4520691e-07 2.0234182e-07 -395.21875 0 1578298 -395.21875 -395.21875 -2.3217337e-08 -3.7366711e-08 -5.9803131e-09 -2.6304987e-08 -395.21875 0 Loop time of 0.864136 on 1 procs for 843 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.218653905 -395.218751251 -395.218751251 Force two-norm initial, final = 0.258398 5.54736e-11 Force max component initial, final = 0.228186 4.48855e-11 Final line search alpha, max atom move = 1 4.48855e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75984 | 0.75984 | 0.75984 | 0.0 | 87.93 Neigh | 0.0089474 | 0.0089474 | 0.0089474 | 0.0 | 1.04 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 2.50 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.02 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.10 Other | | 0.07277 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1578298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578298 -395.22878 -395.22878 -55.743865 -221.55257 58.586121 -4.2651429 -395.22878 0 1578300 -395.22883 -395.22883 -30.884569 -42.86168 -19.139239 -30.652786 -395.22883 0 1578400 -395.22886 -395.22886 0.60259424 0.25426051 1.3265697 0.22695253 -395.22886 0 1578500 -395.22886 -395.22886 0.15501992 0.10306538 -0.20990905 0.57190342 -395.22886 0 1578600 -395.22886 -395.22886 -0.20488945 -0.31438815 -0.085638202 -0.21464201 -395.22886 0 1578700 -395.22886 -395.22886 -0.16882224 -0.26986703 0.086971829 -0.32357151 -395.22886 0 1578800 -395.22886 -395.22886 -0.11615822 -0.21804395 -0.069072978 -0.061357729 -395.22886 0 1578900 -395.22886 -395.22886 -0.0096880426 -0.012589878 -0.0081660604 -0.0083081895 -395.22886 0 1579000 -395.22886 -395.22886 -0.009613047 -0.010549609 -0.0075125223 -0.01077701 -395.22886 0 1579100 -395.22886 -395.22886 -0.0019678754 0.0038750353 -0.0029738448 -0.0068048167 -395.22886 0 1579200 -395.22886 -395.22886 0.00012129258 -0.0028122 0.00081228298 0.0023637948 -395.22886 0 1579300 -395.22886 -395.22886 -0.00010075649 -0.00036634655 0.0017224744 -0.0016583973 -395.22886 0 1579400 -395.22886 -395.22886 -2.0260925e-07 -1.4630696e-06 -1.1362317e-06 1.9914736e-06 -395.22886 0 1579500 -395.22886 -395.22886 5.8943701e-09 3.7683286e-08 4.5898254e-08 -6.589843e-08 -395.22886 0 1579600 -395.22886 -395.22886 -6.3611522e-10 -2.8972292e-10 -3.0051389e-09 1.3865161e-09 -395.22886 0 1579608 -395.22886 -395.22886 -2.3923821e-09 -2.8930428e-09 -2.6584762e-09 -1.6256274e-09 -395.22886 0 Loop time of 1.33909 on 1 procs for 1310 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 = -395.228777664 -395.228863487 -395.228863487 Force two-norm initial, final = 0.276015 5.59627e-12 Force max component initial, final = 0.266071 3.47523e-12 Final line search alpha, max atom move = 1 3.47523e-12 Iterations, force evaluations = 1310 2620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1837 | 1.1837 | 1.1837 | 0.0 | 88.40 Neigh | 0.0029535 | 0.0029535 | 0.0029535 | 0.0 | 0.22 Comm | 0.035331 | 0.035331 | 0.035331 | 0.0 | 2.64 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.02 Modify | 0.0014143 | 0.0014143 | 0.0014143 | 0.0 | 0.11 Other | | 0.1154 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1579608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579608 -395.2221 -395.2221 7.8212571 -132.89241 61.755673 94.600504 -395.2221 0 1579700 -395.22238 -395.22238 -1.9013047 -2.6691459 0.10694623 -3.1417145 -395.22238 0 1579800 -395.22238 -395.22238 0.027775801 -0.013900933 -0.055497163 0.1527255 -395.22238 0 1579900 -395.22238 -395.22238 0.099220656 0.04263289 0.12486373 0.13016535 -395.22238 0 1580000 -395.22238 -395.22238 0.021951108 0.02559871 0.065017136 -0.024762522 -395.22238 0 1580100 -395.22238 -395.22238 0.030780316 0.038584424 0.018964913 0.034791611 -395.22238 0 1580200 -395.22238 -395.22238 0.073225108 -0.0054812154 0.12414814 0.1010084 -395.22238 0 1580300 -395.22238 -395.22238 0.062300688 0.077050032 -0.019265883 0.12911791 -395.22238 0 1580400 -395.22238 -395.22238 0.0036941607 0.022254169 -0.00033165017 -0.010840037 -395.22238 0 1580500 -395.22238 -395.22238 0.013582925 -0.016709576 0.040919127 0.016539225 -395.22238 0 1580600 -395.22238 -395.22238 0.00018859947 0.0032113004 -0.0037672359 0.0011217339 -395.22238 0 1580700 -395.22238 -395.22238 2.7773324e-05 0.00014551224 -0.0015613102 0.001499118 -395.22238 0 1580796 -395.22238 -395.22238 2.7273827e-07 1.1612934e-06 7.0884323e-07 -1.0519218e-06 -395.22238 0 Loop time of 1.3585 on 1 procs for 1188 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 = -395.222099886 -395.222384558 -395.222384558 Force two-norm initial, final = 0.215841 1.21148e-08 Force max component initial, final = 0.159584 2.77854e-09 Final line search alpha, max atom move = 1 2.77854e-09 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1955 | 1.1955 | 1.1955 | 0.0 | 88.00 Neigh | 0.0098836 | 0.0098836 | 0.0098836 | 0.0 | 0.73 Comm | 0.033223 | 0.033223 | 0.033223 | 0.0 | 2.45 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0012436 | 0.0012436 | 0.0012436 | 0.0 | 0.09 Other | | 0.1184 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1580796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580796 -395.19837 -395.19837 55.580075 -38.243779 35.484232 169.49977 -395.19837 0 1580800 -395.19844 -395.19844 -63.164099 -151.66023 -105.06166 67.229589 -395.19844 0 1580900 -395.19891 -395.19891 4.8480162 7.3169939 5.0207098 2.206345 -395.19891 0 1581000 -395.19892 -395.19892 -0.12235579 -0.20987453 0.43943891 -0.59663175 -395.19892 0 1581100 -395.19892 -395.19892 0.032764554 0.05162338 0.04443777 0.0022325133 -395.19892 0 1581200 -395.19892 -395.19892 0.00052463429 0.0091911156 -0.0067879437 -0.00082926909 -395.19892 0 1581300 -395.19892 -395.19892 0.0006220126 0.00064231974 0.0013029022 -7.9184171e-05 -395.19892 0 1581400 -395.19892 -395.19892 0.0039097898 0.0021806965 0.0026325259 0.0069161469 -395.19892 0 1581500 -395.19892 -395.19892 -1.4538832e-05 0.00063472347 0.00018203507 -0.00086037504 -395.19892 0 1581600 -395.19892 -395.19892 7.7083747e-05 8.07477e-05 6.05694e-05 8.9934142e-05 -395.19892 0 1581700 -395.19892 -395.19892 1.0932824e-06 9.0650466e-07 1.2580903e-06 1.1152521e-06 -395.19892 0 1581800 -395.19892 -395.19892 -9.4945286e-09 -5.4680102e-08 2.1709945e-08 4.486572e-09 -395.19892 0 1581857 -395.19892 -395.19892 2.8476551e-09 2.8943028e-09 1.894591e-09 3.7540716e-09 -395.19892 0 Loop time of 1.29892 on 1 procs for 1061 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.198368065 -395.198916281 -395.198916281 Force two-norm initial, final = 0.225167 6.20135e-12 Force max component initial, final = 0.203547 4.5078e-12 Final line search alpha, max atom move = 1 4.5078e-12 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0861 | 1.0861 | 1.0861 | 0.0 | 83.62 Neigh | 0.07406 | 0.07406 | 0.07406 | 0.0 | 5.70 Comm | 0.029682 | 0.029682 | 0.029682 | 0.0 | 2.29 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.08 Other | | 0.1077 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1581857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581857 -395.16067 -395.16067 79.796025 4.9704328 -6.3963341 240.81398 -395.16067 0 1581900 -395.1616 -395.1616 -23.396257 -61.367683 -28.036833 19.215744 -395.1616 0 1582000 -395.16164 -395.16164 -1.7296191 -2.2095257 -1.7389473 -1.2403842 -395.16164 0 1582100 -395.16164 -395.16164 -0.56637208 -0.56682462 -0.1369029 -0.99538871 -395.16164 0 1582200 -395.16164 -395.16164 -0.57037121 -0.22534004 -0.71363289 -0.77214071 -395.16164 0 1582300 -395.16164 -395.16164 -0.42383088 -0.86528699 -0.052143121 -0.35406252 -395.16164 0 1582400 -395.16164 -395.16164 -0.020518883 -0.013867677 -0.030376684 -0.017312288 -395.16164 0 1582500 -395.16164 -395.16164 -0.036939367 -0.027410426 -0.014678242 -0.068729432 -395.16164 0 1582600 -395.16164 -395.16164 -0.0013988124 -0.00053488789 -0.0017322467 -0.0019293026 -395.16164 0 1582700 -395.16164 -395.16164 7.4192333e-05 0.00024929422 -0.00028354263 0.00025682541 -395.16164 0 1582800 -395.16164 -395.16164 7.336828e-08 -2.4087561e-07 2.3990962e-07 2.2107083e-07 -395.16164 0 1582900 -395.16164 -395.16164 -3.6218248e-09 -7.3047181e-09 -2.934237e-09 -6.2651924e-10 -395.16164 0 1582994 -395.16164 -395.16164 -3.3141318e-09 -4.3119493e-09 -4.3314053e-09 -1.2990407e-09 -395.16164 0 Loop time of 1.18491 on 1 procs for 1137 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 = -395.160666704 -395.161638182 -395.161638182 Force two-norm initial, final = 0.303761 9.02389e-12 Force max component initial, final = 0.289208 5.20273e-12 Final line search alpha, max atom move = 1 5.20273e-12 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0147 | 1.0147 | 1.0147 | 0.0 | 85.64 Neigh | 0.03746 | 0.03746 | 0.03746 | 0.0 | 3.16 Comm | 0.032454 | 0.032454 | 0.032454 | 0.0 | 2.74 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.02 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.10 Other | | 0.09888 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 82 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 : 1582994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582994 -395.11595 -395.11595 118.62098 66.752862 -44.375528 333.48559 -395.11595 0 1583000 -395.11718 -395.11718 234.40808 220.99335 164.69121 317.53967 -395.11718 0 1583100 -395.11768 -395.11768 4.1905331 2.4236459 11.39849 -1.2505367 -395.11768 0 1583200 -395.1177 -395.1177 -0.11981094 -0.38148567 0.24704246 -0.2249896 -395.1177 0 1583300 -395.1177 -395.1177 -0.57970448 -0.79412156 -0.59673183 -0.34826006 -395.1177 0 1583400 -395.1177 -395.1177 0.083789614 -0.021198014 0.027313661 0.24525319 -395.1177 0 1583500 -395.1177 -395.1177 0.0088260082 0.020739945 0.0093040236 -0.0035659436 -395.1177 0 1583600 -395.1177 -395.1177 0.027463344 0.0049846963 0.072490549 0.0049147869 -395.1177 0 1583625 -395.1177 -395.1177 -0.023399039 -0.023073295 -0.025024588 -0.022099236 -395.1177 0 Loop time of 0.664545 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 = -395.115949905 -395.117700508 -395.117700508 Force two-norm initial, final = 0.428547 6.24078e-05 Force max component initial, final = 0.40055 3.00674e-05 Final line search alpha, max atom move = 1 3.00674e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55762 | 0.55762 | 0.55762 | 0.0 | 83.91 Neigh | 0.032902 | 0.032902 | 0.032902 | 0.0 | 4.95 Comm | 0.018501 | 0.018501 | 0.018501 | 0.0 | 2.78 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.10 Other | | 0.05471 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1583625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583625 -395.07127 -395.07127 95.240418 68.307848 -76.694004 294.10741 -395.07127 0 1583700 -395.0725 -395.0725 1.3755469 2.5330955 0.78440711 0.80913812 -395.0725 0 1583800 -395.07251 -395.07251 0.31461173 0.18993488 0.10963898 0.64426132 -395.07251 0 1583900 -395.07251 -395.07251 -0.49573201 -0.44215869 -0.72216692 -0.32287042 -395.07251 0 1584000 -395.07251 -395.07251 -0.19937657 -0.18227595 -0.16241974 -0.25343403 -395.07251 0 1584100 -395.07251 -395.07251 0.0042161599 0.0012101761 0.0048382257 0.0066000778 -395.07251 0 1584200 -395.07251 -395.07251 -0.0018499153 -0.0034498107 -0.00011080009 -0.001989135 -395.07251 0 1584300 -395.07251 -395.07251 -0.00046196186 -0.0017599081 0.0016761192 -0.0013020967 -395.07251 0 1584400 -395.07251 -395.07251 -2.5392345e-06 -3.4628351e-06 -1.2326986e-05 8.1721176e-06 -395.07251 0 1584500 -395.07251 -395.07251 -5.7875373e-08 -4.6475224e-07 -2.9988247e-07 5.9100859e-07 -395.07251 0 1584541 -395.07251 -395.07251 1.4580425e-09 2.8480483e-09 -4.170929e-09 5.6970082e-09 -395.07251 0 Loop time of 0.958597 on 1 procs for 916 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 = -395.071266739 -395.072513124 -395.072513124 Force two-norm initial, final = 0.38716 1.56414e-11 Force max component initial, final = 0.353319 6.84294e-12 Final line search alpha, max atom move = 1 6.84294e-12 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82297 | 0.82297 | 0.82297 | 0.0 | 85.85 Neigh | 0.028105 | 0.028105 | 0.028105 | 0.0 | 2.93 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 2.70 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.10 Other | | 0.08047 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1584541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584541 -395.02603 -395.02603 52.551587 36.335979 -92.995729 214.31451 -395.02603 0 1584600 -395.02661 -395.02661 -0.28956455 1.0746639 -1.3505635 -0.59279403 -395.02661 0 1584700 -395.02663 -395.02663 0.75727217 0.71769616 0.66265693 0.89146341 -395.02663 0 1584800 -395.02663 -395.02663 0.50914866 0.099427621 0.32844768 1.0995707 -395.02663 0 1584900 -395.02663 -395.02663 0.032021385 0.0010097401 0.053955131 0.041099285 -395.02663 0 1585000 -395.02663 -395.02663 0.010947075 -0.0018150473 0.025742939 0.0089133336 -395.02663 0 1585100 -395.02663 -395.02663 0.012727577 0.054652619 -0.0062520249 -0.010217863 -395.02663 0 1585200 -395.02663 -395.02663 0.0042265362 0.0088348395 0.0090472593 -0.0052024904 -395.02663 0 1585281 -395.02663 -395.02663 -0.0022342426 -0.002154414 -0.00022479756 -0.0043235161 -395.02663 0 Loop time of 0.752342 on 1 procs for 740 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.026031873 -395.026627668 -395.026627668 Force two-norm initial, final = 0.291652 5.91443e-06 Force max component initial, final = 0.257498 5.19394e-06 Final line search alpha, max atom move = 1 5.19394e-06 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64479 | 0.64479 | 0.64479 | 0.0 | 85.70 Neigh | 0.02416 | 0.02416 | 0.02416 | 0.0 | 3.21 Comm | 0.020643 | 0.020643 | 0.020643 | 0.0 | 2.74 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.0007298 | 0.0007298 | 0.0007298 | 0.0 | 0.10 Other | | 0.06187 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1585281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585281 -394.98236 -394.98236 40.210855 22.400182 -84.78236 183.01474 -394.98236 0 1585300 -394.98269 -394.98269 -3.8674741 -1.8543164 -6.3010485 -3.4470573 -394.98269 0 1585400 -394.98274 -394.98274 -0.57433811 -0.0035830482 0.69379416 -2.4132254 -394.98274 0 1585500 -394.98274 -394.98274 0.050555416 0.015762008 0.14265604 -0.0067518041 -394.98274 0 1585600 -394.98274 -394.98274 -0.024553236 -0.013619408 -0.024988891 -0.035051409 -394.98274 0 1585700 -394.98274 -394.98274 -0.00055032945 -0.00087194399 0.00050648768 -0.001285532 -394.98274 0 1585710 -394.98274 -394.98274 -0.014787493 -0.0152459 -0.0052337565 -0.023882821 -394.98274 0 Loop time of 0.446239 on 1 procs for 429 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 = -394.982362125 -394.982739629 -394.982739629 Force two-norm initial, final = 0.248647 3.57788e-05 Force max component initial, final = 0.219909 2.86938e-05 Final line search alpha, max atom move = 1 2.86938e-05 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37654 | 0.37654 | 0.37654 | 0.0 | 84.38 Neigh | 0.019354 | 0.019354 | 0.019354 | 0.0 | 4.34 Comm | 0.013124 | 0.013124 | 0.013124 | 0.0 | 2.94 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.10 Other | | 0.0367 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 44 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 : 1585710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585710 -394.94502 -394.94502 49.329497 21.088314 -51.879866 178.78004 -394.94502 0 1585800 -394.94532 -394.94532 -1.7418601 -2.3771475 3.404593 -6.2530259 -394.94532 0 1585900 -394.94532 -394.94532 -0.54831312 0.20366334 -1.090018 -0.75858468 -394.94532 0 1586000 -394.94532 -394.94532 0.13738214 -0.72723193 0.33320091 0.80617744 -394.94532 0 1586100 -394.94532 -394.94532 0.015385805 0.016034179 0.018290884 0.011832352 -394.94532 0 1586200 -394.94532 -394.94532 -0.00081144315 -0.0017847313 -0.00025359491 -0.00039600327 -394.94532 0 1586300 -394.94532 -394.94532 -0.00022560585 0.00012191345 -0.00048760471 -0.00031112628 -394.94532 0 1586400 -394.94532 -394.94532 -0.00018127363 -0.00046969036 4.1265085e-05 -0.00011539561 -394.94532 0 1586500 -394.94532 -394.94532 -7.143812e-08 1.3170069e-07 -8.7029756e-07 5.2428252e-07 -394.94532 0 1586600 -394.94532 -394.94532 8.299305e-09 1.3830804e-08 7.1950905e-09 3.8720206e-09 -394.94532 0 1586677 -394.94532 -394.94532 2.2015048e-09 1.5378289e-09 1.8629486e-09 3.2037368e-09 -394.94532 0 Loop time of 0.968425 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.945024705 -394.945324033 -394.945324033 Force two-norm initial, final = 0.228417 5.9486e-12 Force max component initial, final = 0.214837 3.84948e-12 Final line search alpha, max atom move = 1 3.84948e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83938 | 0.83938 | 0.83938 | 0.0 | 86.67 Neigh | 0.021503 | 0.021503 | 0.021503 | 0.0 | 2.22 Comm | 0.02605 | 0.02605 | 0.02605 | 0.0 | 2.69 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.02 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.09 Other | | 0.08042 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1586677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586677 -394.91859 -394.91859 62.90911 26.727002 -13.830583 175.83091 -394.91859 0 1586700 -394.91878 -394.91878 -1.2551229 37.776515 -38.684994 -2.8568899 -394.91878 0 1586800 -394.91882 -394.91882 -2.3344084 -3.8853347 -1.3903421 -1.7275485 -394.91882 0 1586900 -394.91882 -394.91882 -0.75125135 -0.37577271 -1.0145887 -0.86339268 -394.91882 0 1587000 -394.91882 -394.91882 -0.43947939 -0.46050436 -0.76644845 -0.091485367 -394.91882 0 1587100 -394.91882 -394.91882 -0.032499623 -0.021933612 -0.042895189 -0.032670066 -394.91882 0 1587200 -394.91882 -394.91882 -0.0025970772 -0.0049136379 0.00025203658 -0.0031296304 -394.91882 0 1587300 -394.91882 -394.91882 -0.00048066823 -0.00025043801 -0.00075758858 -0.00043397809 -394.91882 0 1587400 -394.91882 -394.91882 -9.8976046e-05 0.00012675108 -0.00074554829 0.00032186907 -394.91882 0 1587500 -394.91882 -394.91882 5.6341133e-09 5.1119169e-08 2.7219997e-08 -6.1436826e-08 -394.91882 0 1587570 -394.91882 -394.91882 -6.543581e-08 -6.7452564e-08 -8.3394218e-08 -4.5460649e-08 -394.91882 0 Loop time of 0.889558 on 1 procs for 893 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 = -394.918591653 -394.91882474 -394.91882474 Force two-norm initial, final = 0.216346 1.4071e-10 Force max component initial, final = 0.211312 1.00243e-10 Final line search alpha, max atom move = 1 1.00243e-10 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77033 | 0.77033 | 0.77033 | 0.0 | 86.60 Neigh | 0.019238 | 0.019238 | 0.019238 | 0.0 | 2.16 Comm | 0.024124 | 0.024124 | 0.024124 | 0.0 | 2.71 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00087929 | 0.00087929 | 0.00087929 | 0.0 | 0.10 Other | | 0.07482 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1587570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587570 -394.90598 -394.90598 69.078512 28.034305 20.990969 158.21026 -394.90598 0 1587600 -394.9061 -394.9061 -2.6186218 -3.0330922 -2.3899623 -2.4328109 -394.9061 0 1587700 -394.90612 -394.90612 -2.5152161 -1.019372 -0.99215468 -5.5341217 -394.90612 0 1587800 -394.90612 -394.90612 0.14691018 0.0078777167 0.11641452 0.3164383 -394.90612 0 1587900 -394.90612 -394.90612 -0.014535175 -0.021633971 -0.0081432341 -0.013828319 -394.90612 0 1587967 -394.90612 -394.90612 -0.0083243738 -0.0021174691 -0.017105138 -0.0057505147 -394.90612 0 Loop time of 0.424697 on 1 procs for 397 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905976372 -394.906122857 -394.906122857 Force two-norm initial, final = 0.195704 3.27054e-05 Force max component initial, final = 0.190156 2.05623e-05 Final line search alpha, max atom move = 1 2.05623e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35755 | 0.35755 | 0.35755 | 0.0 | 84.19 Neigh | 0.020227 | 0.020227 | 0.020227 | 0.0 | 4.76 Comm | 0.011954 | 0.011954 | 0.011954 | 0.0 | 2.81 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.02 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.10 Other | | 0.03448 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 42 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 : 1587967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587967 -394.90767 -394.90767 61.227445 13.94355 53.59025 116.14854 -394.90767 0 1588000 -394.90772 -394.90772 -16.548718 -6.2513841 -16.624311 -26.77046 -394.90772 0 1588100 -394.90774 -394.90774 0.040724602 -0.1272488 0.068122708 0.1812999 -394.90774 0 1588200 -394.90774 -394.90774 1.1112693e-05 -0.0081251042 -0.027068011 0.035226453 -394.90774 0 1588300 -394.90774 -394.90774 0.0010229871 0.0035356174 1.9247273e-06 -0.00046858072 -394.90774 0 1588400 -394.90774 -394.90774 1.404904e-07 9.3469728e-06 3.1132441e-05 -4.0057942e-05 -394.90774 0 1588500 -394.90774 -394.90774 -8.8781507e-07 -1.5660696e-06 5.6689582e-06 -6.7663337e-06 -394.90774 0 1588600 -394.90774 -394.90774 6.9138789e-08 1.5605318e-07 1.0270275e-08 4.1092908e-08 -394.90774 0 1588700 -394.90774 -394.90774 2.1936152e-09 5.1214754e-09 2.3825265e-09 -9.2315645e-10 -394.90774 0 1588763 -394.90774 -394.90774 -8.2516966e-10 6.0530186e-10 -3.0983577e-10 -2.7709751e-09 -394.90774 0 Loop time of 0.804715 on 1 procs for 796 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 = -394.907668941 -394.90774091 -394.90774091 Force two-norm initial, final = 0.155604 4.62837e-12 Force max component initial, final = 0.139617 3.33078e-12 Final line search alpha, max atom move = 1 3.33078e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70374 | 0.70374 | 0.70374 | 0.0 | 87.45 Neigh | 0.01058 | 0.01058 | 0.01058 | 0.0 | 1.31 Comm | 0.021425 | 0.021425 | 0.021425 | 0.0 | 2.66 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00079131 | 0.00079131 | 0.00079131 | 0.0 | 0.10 Other | | 0.06802 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 22 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 : 1588763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588763 -394.92177 -394.92177 43.60459 -12.13241 85.309964 57.636218 -394.92177 0 1588800 -394.92183 -394.92183 3.1146238 1.1076517 2.5636958 5.6725238 -394.92183 0 1588900 -394.92184 -394.92184 0.89370409 0.78508627 -0.19259694 2.0886229 -394.92184 0 1589000 -394.92184 -394.92184 0.5937121 1.1433939 -0.11690418 0.75464657 -394.92184 0 1589100 -394.92184 -394.92184 0.69180587 1.0400807 0.052779011 0.98255794 -394.92184 0 1589200 -394.92184 -394.92184 -0.031092142 0.0034031222 -0.060156019 -0.03652353 -394.92184 0 1589300 -394.92184 -394.92184 -0.0022617237 -0.02737503 -0.0076376448 0.028227504 -394.92184 0 1589400 -394.92184 -394.92184 -0.0033580771 -0.013687456 -0.00039385807 0.0040070828 -394.92184 0 1589500 -394.92184 -394.92184 0.0048968548 0.017626503 0.00095407233 -0.0038900107 -394.92184 0 1589600 -394.92184 -394.92184 0.00018990128 -0.0014544422 0.00081735289 0.0012067932 -394.92184 0 1589700 -394.92184 -394.92184 5.8009412e-07 -2.6785646e-06 2.4591285e-06 1.9597185e-06 -394.92184 0 1589800 -394.92184 -394.92184 2.2470342e-08 3.8743419e-08 -5.1281271e-08 7.9948879e-08 -394.92184 0 1589900 -394.92184 -394.92184 -3.2956135e-09 -1.7651896e-08 2.7638863e-08 -1.9873808e-08 -394.92184 0 1590000 -394.92184 -394.92184 -6.1968931e-09 -7.6253007e-09 -6.3384057e-09 -4.6269731e-09 -394.92184 0 1590039 -394.92184 -394.92184 7.7339565e-10 2.4534106e-09 1.4818222e-09 -1.6150458e-09 -394.92184 0 Loop time of 1.28962 on 1 procs for 1276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.921767746 -394.921837036 -394.921837036 Force two-norm initial, final = 0.127458 4.05747e-12 Force max component initial, final = 0.102556 2.94977e-12 Final line search alpha, max atom move = 1 2.94977e-12 Iterations, force evaluations = 1276 2552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1333 | 1.1333 | 1.1333 | 0.0 | 87.88 Neigh | 0.0097003 | 0.0097003 | 0.0097003 | 0.0 | 0.75 Comm | 0.034608 | 0.034608 | 0.034608 | 0.0 | 2.68 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0012717 | 0.0012717 | 0.0012717 | 0.0 | 0.10 Other | | 0.1104 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1590039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590039 -394.94481 -394.94481 22.610301 -38.000536 111.04117 -5.2097346 -394.94481 0 1590100 -394.94496 -394.94496 0.51318793 0.26183254 2.9297079 -1.6519767 -394.94496 0 1590200 -394.94496 -394.94496 -0.052099134 -0.071181779 -0.45906411 0.37394848 -394.94496 0 1590300 -394.94496 -394.94496 0.080135232 0.1768405 -0.001388424 0.064953621 -394.94496 0 1590400 -394.94496 -394.94496 0.085858394 -0.47713245 0.43040741 0.30430023 -394.94496 0 1590500 -394.94496 -394.94496 -0.03437752 0.0098148525 -0.069102952 -0.043844462 -394.94496 0 1590584 -394.94496 -394.94496 -0.00014538656 0.0098864456 -0.0010565992 -0.0092660061 -394.94496 0 Loop time of 0.534094 on 1 procs for 545 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 = -394.944806321 -394.944961991 -394.944961991 Force two-norm initial, final = 0.146653 2.19828e-05 Force max component initial, final = 0.133495 1.1887e-05 Final line search alpha, max atom move = 1 1.1887e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47056 | 0.47056 | 0.47056 | 0.0 | 88.10 Neigh | 0.003588 | 0.003588 | 0.003588 | 0.0 | 0.67 Comm | 0.01412 | 0.01412 | 0.01412 | 0.0 | 2.64 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.10 Other | | 0.04517 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1590584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590584 -394.97302 -394.97302 -8.3069755 -58.265635 113.70838 -80.363671 -394.97302 0 1590600 -394.97336 -394.97336 -13.127893 -17.249319 -13.822513 -8.3118476 -394.97336 0 1590700 -394.97341 -394.97341 -0.0071999558 0.4218938 -0.40448769 -0.039005977 -394.97341 0 1590800 -394.97341 -394.97341 -0.21091052 -0.15861265 -0.30755303 -0.16656588 -394.97341 0 1590900 -394.97341 -394.97341 -0.020240972 -0.077369121 0.0016977063 0.014948497 -394.97341 0 1591000 -394.97341 -394.97341 0.07825111 0.075169016 0.06744552 0.092138794 -394.97341 0 1591100 -394.97341 -394.97341 0.00070755051 0.00010069878 0.0015944397 0.000427513 -394.97341 0 1591200 -394.97341 -394.97341 -3.7348635e-06 -7.8514609e-05 4.6508396e-05 2.0801623e-05 -394.97341 0 1591300 -394.97341 -394.97341 -5.7512438e-09 -8.6639769e-08 9.8942051e-08 -2.9556014e-08 -394.97341 0 1591400 -394.97341 -394.97341 1.5366289e-08 2.3617672e-08 5.581816e-09 1.6899377e-08 -394.97341 0 1591427 -394.97341 -394.97341 -1.2352918e-08 -2.0093687e-08 -6.6094953e-09 -1.0355571e-08 -394.97341 0 Loop time of 0.893271 on 1 procs for 843 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 = -394.973024228 -394.973408954 -394.973408954 Force two-norm initial, final = 0.18998 2.9695e-11 Force max component initial, final = 0.136702 2.41583e-11 Final line search alpha, max atom move = 1 2.41583e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77548 | 0.77548 | 0.77548 | 0.0 | 86.81 Neigh | 0.017947 | 0.017947 | 0.017947 | 0.0 | 2.01 Comm | 0.024152 | 0.024152 | 0.024152 | 0.0 | 2.70 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.02 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.10 Other | | 0.07456 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1591427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591427 -395.00391 -395.00391 -58.682298 -80.869882 89.919591 -185.0966 -395.00391 0 1591500 -395.00493 -395.00493 -1.0194272 -1.3698617 -1.1201666 -0.56825331 -395.00493 0 1591600 -395.00495 -395.00495 -0.63088806 -2.8005626 0.60365427 0.30424411 -395.00495 0 1591700 -395.00495 -395.00495 -0.58176233 -0.85834722 -0.72118964 -0.16575013 -395.00495 0 1591800 -395.00495 -395.00495 -1.2704054 -0.64248678 -1.4095987 -1.7591308 -395.00495 0 1591900 -395.00495 -395.00495 0.27920119 0.47643117 0.36370005 -0.0025276461 -395.00495 0 1592000 -395.00495 -395.00495 -0.02591341 -0.0023835277 -0.035343163 -0.040013538 -395.00495 0 1592100 -395.00495 -395.00495 -0.00057680242 0.00078609515 -0.00072113405 -0.0017953683 -395.00495 0 1592200 -395.00495 -395.00495 2.6265335e-05 3.0347153e-05 2.7247141e-05 2.1201712e-05 -395.00495 0 1592300 -395.00495 -395.00495 4.9536121e-07 5.6546645e-07 1.5711686e-07 7.6350032e-07 -395.00495 0 1592400 -395.00495 -395.00495 -3.4377201e-09 -2.9969646e-09 -1.7593702e-08 1.0277507e-08 -395.00495 0 1592487 -395.00495 -395.00495 -1.8158176e-09 -8.0053247e-10 -1.6606151e-09 -2.9863053e-09 -395.00495 0 Loop time of 1.2838 on 1 procs for 1060 steps with 116 atoms 85.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.003907696 -395.00494928 -395.00494928 Force two-norm initial, final = 0.278457 4.33465e-12 Force max component initial, final = 0.222512 3.59036e-12 Final line search alpha, max atom move = 1 3.59036e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.07 | 1.07 | 1.07 | 0.0 | 83.35 Neigh | 0.040043 | 0.040043 | 0.040043 | 0.0 | 3.12 Comm | 0.030635 | 0.030635 | 0.030635 | 0.0 | 2.39 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.09 Other | | 0.1418 | | | 11.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1592487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592487 -395.03797 -395.03797 -114.95263 -92.689389 44.417915 -296.58641 -395.03797 0 1592500 -395.03955 -395.03955 -12.460525 -16.759114 8.4084473 -29.030908 -395.03955 0 1592600 -395.03992 -395.03992 -3.6816379 -7.4281887 -15.312673 11.695948 -395.03992 0 1592700 -395.03995 -395.03995 -1.161572 -2.1590585 -0.47146107 -0.85419641 -395.03995 0 1592800 -395.03995 -395.03995 -0.4990623 -0.17969143 -1.0901292 -0.22736627 -395.03995 0 1592900 -395.03995 -395.03995 0.094530685 -0.035621811 0.20923451 0.10997936 -395.03995 0 1593000 -395.03995 -395.03995 0.022783555 0.0027708128 0.052098548 0.013481305 -395.03995 0 1593100 -395.03995 -395.03995 0.029138573 0.050401085 0.013103386 0.023911247 -395.03995 0 1593152 -395.03995 -395.03995 0.0095802897 0.0063387316 0.016526367 0.0058757704 -395.03995 0 Loop time of 0.864664 on 1 procs for 665 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.037968132 -395.039948637 -395.039948637 Force two-norm initial, final = 0.393585 5.08472e-05 Force max component initial, final = 0.356478 1.98545e-05 Final line search alpha, max atom move = 1 1.98545e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72007 | 0.72007 | 0.72007 | 0.0 | 83.28 Neigh | 0.045647 | 0.045647 | 0.045647 | 0.0 | 5.28 Comm | 0.020808 | 0.020808 | 0.020808 | 0.0 | 2.41 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.02 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.08 Other | | 0.0773 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 99 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 : 1593152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593152 -395.07286 -395.07286 -93.777503 -24.345646 -5.6239298 -251.36293 -395.07286 0 1593200 -395.07399 -395.07399 11.548545 13.371965 14.594412 6.6792567 -395.07399 0 1593300 -395.07405 -395.07405 -0.64754086 -1.1165037 -0.51180981 -0.31430904 -395.07405 0 1593400 -395.07406 -395.07406 0.59052072 1.699361 0.27505273 -0.20285152 -395.07406 0 1593500 -395.07406 -395.07406 0.076536042 0.0587305 0.1075804 0.063297229 -395.07406 0 1593600 -395.07406 -395.07406 0.036563929 -0.034592868 0.10267571 0.041608952 -395.07406 0 1593604 -395.07406 -395.07406 0.042756379 0.077456613 0.039245145 0.011567378 -395.07406 0 Loop time of 0.552031 on 1 procs for 452 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072864918 -395.074055575 -395.074055575 Force two-norm initial, final = 0.316841 0.000116022 Force max component initial, final = 0.302041 9.30483e-05 Final line search alpha, max atom move = 1 9.30483e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44553 | 0.44553 | 0.44553 | 0.0 | 80.71 Neigh | 0.053401 | 0.053401 | 0.053401 | 0.0 | 9.67 Comm | 0.014356 | 0.014356 | 0.014356 | 0.0 | 2.60 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.08 Other | | 0.03821 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 75 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 : 1593604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593604 -395.09943 -395.09943 -61.001204 52.093693 -49.590097 -185.50721 -395.09943 0 1593700 -395.10003 -395.10003 3.6480582 5.0013481 2.1280708 3.8147559 -395.10003 0 1593800 -395.10004 -395.10004 0.13970871 -0.010643815 -0.17470182 0.60447177 -395.10004 0 1593900 -395.10004 -395.10004 0.20633239 0.47148061 0.1129178 0.03459876 -395.10004 0 1594000 -395.10004 -395.10004 -0.15418211 -0.49960048 0.24966098 -0.21260682 -395.10004 0 1594100 -395.10004 -395.10004 -0.035124543 -0.036661629 -0.07745976 0.0087477596 -395.10004 0 1594200 -395.10004 -395.10004 0.01410649 0.010000099 0.014298406 0.018020966 -395.10004 0 1594300 -395.10004 -395.10004 0.0017197936 0.0022803944 0.0030970083 -0.00021802172 -395.10004 0 1594400 -395.10004 -395.10004 0.00020213169 0.00034231947 3.5888629e-05 0.00022818698 -395.10004 0 1594500 -395.10004 -395.10004 -1.1096309e-07 1.86457e-07 1.30837e-06 -1.8277163e-06 -395.10004 0 1594600 -395.10004 -395.10004 -1.645891e-07 -8.1288127e-08 -2.3363526e-07 -1.7884393e-07 -395.10004 0 1594700 -395.10004 -395.10004 -1.3613649e-08 -1.8360793e-08 -1.4381839e-08 -8.0983166e-09 -395.10004 0 1594709 -395.10004 -395.10004 -4.4292509e-09 -2.4567933e-09 -1.4801424e-09 -9.350817e-09 -395.10004 0 Loop time of 1.1145 on 1 procs for 1105 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.099434308 -395.100042253 -395.100042253 Force two-norm initial, final = 0.247316 1.72035e-11 Force max component initial, final = 0.222864 1.12351e-11 Final line search alpha, max atom move = 1 1.12351e-11 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94942 | 0.94942 | 0.94942 | 0.0 | 85.19 Neigh | 0.036817 | 0.036817 | 0.036817 | 0.0 | 3.30 Comm | 0.031479 | 0.031479 | 0.031479 | 0.0 | 2.82 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.02 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.10 Other | | 0.09546 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 84 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 : 1594709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594709 -395.11424 -395.11424 -3.5441716 178.46989 -69.472886 -119.62951 -395.11424 0 1594800 -395.11452 -395.11452 -1.2765693 -4.5970286 1.739079 -0.97175825 -395.11452 0 1594900 -395.11453 -395.11453 0.040401028 0.35341034 -0.27330108 0.041093826 -395.11453 0 1595000 -395.11453 -395.11453 -0.060739848 -0.045890084 -0.052225705 -0.084103755 -395.11453 0 1595100 -395.11453 -395.11453 0.04321469 0.06619946 0.03336476 0.030079852 -395.11453 0 1595200 -395.11453 -395.11453 0.032320675 0.020691769 0.016234774 0.060035482 -395.11453 0 1595300 -395.11453 -395.11453 0.0011730432 -0.0022742358 0.0018975292 0.0038958362 -395.11453 0 1595400 -395.11453 -395.11453 0.0038120071 0.0064225248 0.0034012973 0.0016121991 -395.11453 0 1595406 -395.11453 -395.11453 0.0064085934 0.0081662188 0.0060441727 0.0050153886 -395.11453 0 Loop time of 0.699092 on 1 procs for 697 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 = -395.114241915 -395.114525861 -395.114525861 Force two-norm initial, final = 0.273824 1.59023e-05 Force max component initial, final = 0.214381 9.80588e-06 Final line search alpha, max atom move = 1 9.80588e-06 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60538 | 0.60538 | 0.60538 | 0.0 | 86.60 Neigh | 0.013817 | 0.013817 | 0.013817 | 0.0 | 1.98 Comm | 0.019205 | 0.019205 | 0.019205 | 0.0 | 2.75 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.10 Other | | 0.05984 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1595406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595406 -395.11782 -395.11782 45.090094 250.86063 -66.757081 -48.833265 -395.11782 0 1595500 -395.11791 -395.11791 -1.0934593 -2.0087736 -0.85721634 -0.41438781 -395.11791 0 1595600 -395.11791 -395.11791 0.26861326 0.27598258 0.014659759 0.51519743 -395.11791 0 1595700 -395.11791 -395.11791 -0.12382069 -0.042073224 -0.23309521 -0.096293635 -395.11791 0 1595800 -395.11791 -395.11791 0.036560347 0.066519558 0.04122074 0.0019407428 -395.11791 0 1595900 -395.11791 -395.11791 0.035492299 -0.014949455 0.086197179 0.035229173 -395.11791 0 1596000 -395.11791 -395.11791 0.020502017 0.0096437345 0.048126434 0.0037358826 -395.11791 0 1596100 -395.11791 -395.11791 0.0074918813 0.014871573 0.0035474466 0.004056624 -395.11791 0 1596200 -395.11791 -395.11791 0.0027552372 0.011246002 0.0025066775 -0.0054869679 -395.11791 0 1596300 -395.11791 -395.11791 0.00073884509 0.00096954181 0.00092443221 0.00032256126 -395.11791 0 1596400 -395.11791 -395.11791 0.000482394 0.0008568038 0.0008324599 -0.00024208171 -395.11791 0 1596500 -395.11791 -395.11791 -8.89329e-05 -9.9361281e-05 -0.00010847832 -5.8959101e-05 -395.11791 0 1596600 -395.11791 -395.11791 1.1553179e-07 1.4409264e-07 1.2014868e-07 8.2354049e-08 -395.11791 0 1596699 -395.11791 -395.11791 1.5722852e-09 1.6944464e-09 1.5981743e-09 1.424235e-09 -395.11791 0 Loop time of 1.26819 on 1 procs for 1293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.117815383 -395.117909646 -395.117909646 Force two-norm initial, final = 0.317459 3.77402e-12 Force max component initial, final = 0.301322 2.03462e-12 Final line search alpha, max atom move = 1 2.03462e-12 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1171 | 1.1171 | 1.1171 | 0.0 | 88.09 Neigh | 0.003933 | 0.003933 | 0.003933 | 0.0 | 0.31 Comm | 0.034084 | 0.034084 | 0.034084 | 0.0 | 2.69 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.02 Modify | 0.0013442 | 0.0013442 | 0.0013442 | 0.0 | 0.11 Other | | 0.1114 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1596699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596699 -395.11374 -395.11374 48.487414 200.06298 -63.783805 9.1830703 -395.11374 0 1596700 -395.11378 -395.11378 -85.045284 -39.434226 -118.31092 -97.390703 -395.11378 0 1596800 -395.11381 -395.11381 0.8571273 0.81567083 1.0872349 0.66847622 -395.11381 0 1596900 -395.11381 -395.11381 -0.013632116 0.0051374755 0.049010755 -0.095044579 -395.11381 0 1597000 -395.11381 -395.11381 0.003781824 0.011768346 0.010776714 -0.011199587 -395.11381 0 1597092 -395.11381 -395.11381 -5.2748574e-05 -0.00017819913 -0.00051632534 0.00053627875 -395.11381 0 Loop time of 0.380982 on 1 procs for 393 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113742069 -395.113814816 -395.113814816 Force two-norm initial, final = 0.253061 1.58769e-06 Force max component initial, final = 0.240316 6.44261e-07 Final line search alpha, max atom move = 1 6.44261e-07 Iterations, force evaluations = 393 786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33467 | 0.33467 | 0.33467 | 0.0 | 87.84 Neigh | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.48 Comm | 0.010442 | 0.010442 | 0.010442 | 0.0 | 2.74 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.02 Modify | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.11 Other | | 0.03356 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 1597092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597092 -395.10504 -395.10504 39.678038 114.37126 -59.26787 63.93073 -395.10504 0 1597100 -395.1052 -395.1052 2.0497891 12.509008 12.264297 -18.623938 -395.1052 0 1597200 -395.10525 -395.10525 -1.7132479 -1.396265 -1.6145955 -2.1288831 -395.10525 0 1597300 -395.10525 -395.10525 -0.079408638 -0.17201593 -0.054001174 -0.012208805 -395.10525 0 1597400 -395.10525 -395.10525 -0.031358278 -0.01960256 -0.036591156 -0.037881118 -395.10525 0 1597500 -395.10525 -395.10525 0.002798639 -0.0056552619 0.009216814 0.0048343651 -395.10525 0 1597590 -395.10525 -395.10525 0.0016060506 0.001728419 0.0011824838 0.001907249 -395.10525 0 Loop time of 0.615588 on 1 procs for 498 steps with 116 atoms 89.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105043092 -395.105246286 -395.105246286 Force two-norm initial, final = 0.177214 4.15386e-06 Force max component initial, final = 0.137395 2.29125e-06 Final line search alpha, max atom move = 1 2.29125e-06 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53227 | 0.53227 | 0.53227 | 0.0 | 86.47 Neigh | 0.018517 | 0.018517 | 0.018517 | 0.0 | 3.01 Comm | 0.015544 | 0.015544 | 0.015544 | 0.0 | 2.53 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.10 Other | | 0.04857 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1597590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597590 -395.09143 -395.09143 19.920646 14.209003 -51.662072 97.215006 -395.09143 0 1597600 -395.09171 -395.09171 32.550051 43.134941 28.888179 25.627034 -395.09171 0 1597700 -395.09178 -395.09178 2.737759 2.1161964 2.9235875 3.1734931 -395.09178 0 1597800 -395.09178 -395.09178 -0.19620691 -0.27852188 -0.039411103 -0.27068776 -395.09178 0 1597900 -395.09178 -395.09178 0.049445493 -0.14888559 0.21061055 0.086611522 -395.09178 0 1598000 -395.09178 -395.09178 0.0091178578 0.0086128541 0.012213142 0.0065275775 -395.09178 0 1598100 -395.09178 -395.09178 2.6839363e-05 -0.00016149535 0.00013977224 0.00010224119 -395.09178 0 1598200 -395.09178 -395.09178 1.8914812e-05 1.4923614e-05 2.5095002e-05 1.6725819e-05 -395.09178 0 1598300 -395.09178 -395.09178 -4.992383e-09 1.2704624e-08 -1.5773998e-08 -1.1907774e-08 -395.09178 0 1598392 -395.09178 -395.09178 3.9105662e-09 4.6723303e-09 5.2572854e-09 1.8020828e-09 -395.09178 0 Loop time of 0.932108 on 1 procs for 802 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.091429125 -395.091783893 -395.091783893 Force two-norm initial, final = 0.144692 2.74535e-11 Force max component initial, final = 0.116796 6.31699e-12 Final line search alpha, max atom move = 1 6.31699e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78846 | 0.78846 | 0.78846 | 0.0 | 84.59 Neigh | 0.017401 | 0.017401 | 0.017401 | 0.0 | 1.87 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 2.34 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.08 Other | | 0.1035 | | | 11.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1598392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598392 -395.06913 -395.06913 -27.311208 -127.70936 -51.37077 97.146503 -395.06913 0 1598400 -395.06946 -395.06946 10.737688 7.3255912 9.4952736 15.3922 -395.06946 0 1598500 -395.06952 -395.06952 -1.286929 -1.6993016 2.9641981 -5.1256836 -395.06952 0 1598600 -395.06952 -395.06952 -0.065743033 -0.1208753 -0.061000406 -0.015353389 -395.06952 0 1598700 -395.06952 -395.06952 -0.099630794 -0.12513113 -0.060080804 -0.11368045 -395.06952 0 1598800 -395.06952 -395.06952 0.0011413538 0.002134642 0.00151276 -0.00022334054 -395.06952 0 1598900 -395.06952 -395.06952 0.002407977 0.0018945527 -0.0022412582 0.0075706365 -395.06952 0 1598908 -395.06952 -395.06952 0.00083940329 -0.00030519762 0.003897949 -0.0010745415 -395.06952 0 Loop time of 0.610632 on 1 procs for 516 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069126381 -395.069522068 -395.069522068 Force two-norm initial, final = 0.211664 5.27486e-06 Force max component initial, final = 0.153443 4.68328e-06 Final line search alpha, max atom move = 1 4.68328e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50671 | 0.50671 | 0.50671 | 0.0 | 82.98 Neigh | 0.017657 | 0.017657 | 0.017657 | 0.0 | 2.89 Comm | 0.014002 | 0.014002 | 0.014002 | 0.0 | 2.29 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.08 Other | | 0.07164 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1598908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598908 -395.03467 -395.03467 -60.485228 -237.76756 -59.044617 115.3565 -395.03467 0 1599000 -395.03522 -395.03522 -0.85479622 -1.230801 -1.4914947 0.15790706 -395.03522 0 1599100 -395.03522 -395.03522 -0.3191948 0.010610084 -0.72163775 -0.24655674 -395.03522 0 1599200 -395.03522 -395.03522 -0.5028352 -1.0105792 -0.53690901 0.038982613 -395.03522 0 1599300 -395.03522 -395.03522 -0.06486364 -0.089708302 0.094699647 -0.19958226 -395.03522 0 1599400 -395.03522 -395.03522 -0.074236579 -0.03928361 -0.090028384 -0.093397745 -395.03522 0 1599500 -395.03522 -395.03522 -0.13920161 -0.15250784 -0.1368474 -0.12824958 -395.03522 0 1599600 -395.03522 -395.03522 -0.090787772 -0.065527825 -0.093234034 -0.11360146 -395.03522 0 1599700 -395.03522 -395.03522 -0.020369489 -0.083147826 0.023647944 -0.0016085839 -395.03522 0 1599800 -395.03522 -395.03522 -0.027329982 -0.024861178 -0.036452013 -0.020676756 -395.03522 0 1599900 -395.03522 -395.03522 0.0074401215 0.013011405 0.0021491304 0.0071598292 -395.03522 0 1599961 -395.03522 -395.03522 0.0012311005 -0.0010130195 0.0024740541 0.0022322668 -395.03522 0 Loop time of 1.17872 on 1 procs for 1053 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034670725 -395.035216437 -395.035216437 Force two-norm initial, final = 0.333081 6.06929e-06 Force max component initial, final = 0.285674 2.97222e-06 Final line search alpha, max atom move = 1 2.97222e-06 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.034 | 1.034 | 1.034 | 0.0 | 87.72 Neigh | 0.010967 | 0.010967 | 0.010967 | 0.0 | 0.93 Comm | 0.027134 | 0.027134 | 0.027134 | 0.0 | 2.30 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.08 Other | | 0.1054 | | | 8.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1599961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599961 -394.98982 -394.98982 6.8333825 -159.81377 -53.901781 234.2157 -394.98982 0 1600000 -394.99121 -394.99121 -34.144843 -46.080322 -23.621995 -32.732213 -394.99121 0 1600100 -394.99125 -394.99125 0.046098071 0.51852321 -0.91180258 0.53157358 -394.99125 0 1600200 -394.99125 -394.99125 0.43128514 0.7027736 0.62913527 -0.038053456 -394.99125 0 1600300 -394.99125 -394.99125 -0.12558936 -0.19502382 -0.20037207 0.018627813 -394.99125 0 1600400 -394.99125 -394.99125 -0.13437077 -0.18084496 -0.1164819 -0.10578547 -394.99125 0 1600500 -394.99125 -394.99125 0.00097747559 -0.0036081628 0.0016848118 0.0048557778 -394.99125 0 1600600 -394.99125 -394.99125 0.0012266353 0.00085443882 0.00079696974 0.0020284973 -394.99125 0 1600700 -394.99125 -394.99125 1.718934e-05 -0.00017174752 -0.00022352846 0.000446844 -394.99125 0 1600800 -394.99125 -394.99125 -2.9958672e-09 8.8665013e-08 -6.0000198e-08 -3.7652416e-08 -394.99125 0 1600850 -394.99125 -394.99125 -2.1448804e-07 -4.8655395e-07 -5.3112609e-08 -1.0379756e-07 -394.99125 0 Loop time of 1.00245 on 1 procs for 889 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.989822854 -394.99124952 -394.99124952 Force two-norm initial, final = 0.364126 6.02497e-10 Force max component initial, final = 0.28139 5.84741e-10 Final line search alpha, max atom move = 1 5.84741e-10 Iterations, force evaluations = 889 1777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86363 | 0.86363 | 0.86363 | 0.0 | 86.15 Neigh | 0.022045 | 0.022045 | 0.022045 | 0.0 | 2.20 Comm | 0.033916 | 0.033916 | 0.033916 | 0.0 | 3.38 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.02 Modify | 0.00086856 | 0.00086856 | 0.00086856 | 0.0 | 0.09 Other | | 0.08182 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1600850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600850 -395.02701 -395.02701 -38.570272 -43.233537 122.04224 -194.51952 -395.02701 0 1600900 -395.02747 -395.02747 -1.645411 -0.75668072 -6.7467392 2.5671869 -395.02747 0 1601000 -395.02749 -395.02749 -1.0730695 -0.42464163 -2.6173306 -0.17723618 -395.02749 0 1601100 -395.02749 -395.02749 -0.44692151 -1.3977033 0.26930044 -0.2123617 -395.02749 0 1601200 -395.0275 -395.0275 -1.1457462 -1.8474192 -1.3226434 -0.26717607 -395.0275 0 1601300 -395.0275 -395.0275 0.31219267 -0.21802649 1.2666585 -0.11205402 -395.0275 0 1601400 -395.0275 -395.0275 0.092835584 -0.016783041 0.14211397 0.15317582 -395.0275 0 1601500 -395.0275 -395.0275 0.049482891 0.037999536 -0.018566805 0.12901594 -395.0275 0 1601600 -395.0275 -395.0275 0.0051860256 0.0050794125 0.0050397572 0.0054389071 -395.0275 0 1601700 -395.0275 -395.0275 4.4345067e-07 -3.6682196e-05 0.00014564444 -0.0001076319 -395.0275 0 1601800 -395.0275 -395.0275 -5.8393003e-08 -5.2859155e-06 1.7891826e-05 -1.2781089e-05 -395.0275 0 1601900 -395.0275 -395.0275 -2.9763031e-10 9.1611711e-09 2.9516146e-08 -3.9570208e-08 -395.0275 0 1602000 -395.0275 -395.0275 -2.9351594e-09 2.4335546e-09 -5.2373741e-09 -6.0016586e-09 -395.0275 0 1602040 -395.0275 -395.0275 2.1414997e-09 1.4559471e-09 2.3063041e-09 2.6622477e-09 -395.0275 0 Loop time of 1.25094 on 1 procs for 1190 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.027008318 -395.027497848 -395.027497848 Force two-norm initial, final = 0.286263 5.21523e-12 Force max component initial, final = 0.233716 3.19917e-12 Final line search alpha, max atom move = 1 3.19917e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 87.93 Neigh | 0.014401 | 0.014401 | 0.014401 | 0.0 | 1.15 Comm | 0.032104 | 0.032104 | 0.032104 | 0.0 | 2.57 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.09 Other | | 0.103 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1602040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602040 -394.98198 -394.98198 80.201335 -34.274034 -61.246632 336.12467 -394.98198 0 1602100 -394.9842 -394.9842 2.0946282 6.0923602 -1.4126014 1.6041258 -394.9842 0 1602200 -394.98425 -394.98425 1.4810164 -0.001712618 2.5428408 1.901921 -394.98425 0 1602300 -394.98425 -394.98425 0.74998033 0.22512309 0.73350106 1.2913168 -394.98425 0 1602400 -394.98425 -394.98425 -0.16649112 -0.35982335 0.13223742 -0.27188744 -394.98425 0 1602500 -394.98425 -394.98425 0.4336 0.58805523 0.021318442 0.69142633 -394.98425 0 1602600 -394.98425 -394.98425 0.20975055 0.32995412 0.090391721 0.20890581 -394.98425 0 1602700 -394.98425 -394.98425 0.079643005 0.095334082 0.13318523 0.010409698 -394.98425 0 1602800 -394.98425 -394.98425 0.0028551611 -0.0092282171 0.013570495 0.0042232051 -394.98425 0 1602900 -394.98425 -394.98425 0.00029138052 -0.0011002911 0.0012462237 0.00072820891 -394.98425 0 1603000 -394.98425 -394.98425 0.00076800312 0.00099267478 0.00076606838 0.00054526622 -394.98425 0 1603100 -394.98425 -394.98425 4.5381469e-07 -8.8186264e-06 3.1557028e-05 -2.1376958e-05 -394.98425 0 1603200 -394.98425 -394.98425 -1.4342399e-07 -3.480077e-07 -1.9249859e-08 -6.3014415e-08 -394.98425 0 1603300 -394.98425 -394.98425 1.2285143e-08 1.2090461e-08 1.2109831e-08 1.2655137e-08 -394.98425 0 1603400 -394.98425 -394.98425 2.1696077e-08 2.1380772e-08 1.6868877e-08 2.6838581e-08 -394.98425 0 1603431 -394.98425 -394.98425 3.8943671e-08 4.0270101e-08 3.8348784e-08 3.8212128e-08 -394.98425 0 Loop time of 1.29513 on 1 procs for 1391 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 = -394.981977625 -394.984254098 -394.984254098 Force two-norm initial, final = 0.434989 8.18753e-11 Force max component initial, final = 0.403823 4.83945e-11 Final line search alpha, max atom move = 1 4.83945e-11 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1161 | 1.1161 | 1.1161 | 0.0 | 86.18 Neigh | 0.025959 | 0.025959 | 0.025959 | 0.0 | 2.00 Comm | 0.047704 | 0.047704 | 0.047704 | 0.0 | 3.68 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.02 Modify | 0.0012875 | 0.0012875 | 0.0012875 | 0.0 | 0.10 Other | | 0.1038 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1603431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603431 -394.93976 -394.93976 102.20001 6.6250198 -53.476226 353.45125 -394.93976 0 1603500 -394.94194 -394.94194 4.3925898 4.027935 4.0772611 5.0725733 -394.94194 0 1603600 -394.94198 -394.94198 1.2137674 0.6215939 0.75965655 2.2600517 -394.94198 0 1603700 -394.94198 -394.94198 -0.086439484 -0.47984992 -0.062742481 0.28327395 -394.94198 0 1603800 -394.94198 -394.94198 -0.032493234 -0.062124417 0.045162049 -0.080517334 -394.94198 0 1603900 -394.94198 -394.94198 -0.058181008 0.082119191 -0.064671556 -0.19199066 -394.94198 0 1604000 -394.94198 -394.94198 -0.1448424 -0.11792927 -0.19906258 -0.11753534 -394.94198 0 1604100 -394.94198 -394.94198 -0.12018971 -0.13285889 -0.14076209 -0.086948142 -394.94198 0 1604200 -394.94198 -394.94198 -0.033713085 -0.028213858 -0.015196066 -0.057729331 -394.94198 0 1604300 -394.94198 -394.94198 -0.00042776179 -0.00030083997 0.00056086628 -0.0015433117 -394.94198 0 1604400 -394.94198 -394.94198 0.0009787585 0.00067548017 0.0010900008 0.0011707945 -394.94198 0 1604500 -394.94198 -394.94198 -8.1538992e-05 -5.5317213e-05 -5.2474644e-05 -0.00013682512 -394.94198 0 1604600 -394.94198 -394.94198 8.9876622e-08 5.1804392e-08 2.9144053e-07 -7.3615052e-08 -394.94198 0 1604625 -394.94198 -394.94198 -1.3227826e-08 -1.9152815e-08 -1.2837905e-08 -7.6927581e-09 -394.94198 0 Loop time of 1.34478 on 1 procs for 1194 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.939760144 -394.941982463 -394.941982463 Force two-norm initial, final = 0.451046 3.45097e-11 Force max component initial, final = 0.424713 2.30202e-11 Final line search alpha, max atom move = 1 2.30202e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 86.08 Neigh | 0.028151 | 0.028151 | 0.028151 | 0.0 | 2.09 Comm | 0.044967 | 0.044967 | 0.044967 | 0.0 | 3.34 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.02 Modify | 0.0011778 | 0.0011778 | 0.0011778 | 0.0 | 0.09 Other | | 0.1127 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1604625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604625 -394.89914 -394.89914 89.295229 2.734809 -44.247475 309.39835 -394.89914 0 1604700 -394.90067 -394.90067 4.8560987 6.3116612 -4.4650018 12.721637 -394.90067 0 1604800 -394.90069 -394.90069 -1.3754358 -0.71040918 -0.54365125 -2.8722469 -394.90069 0 1604900 -394.90069 -394.90069 0.090893036 0.11055427 -0.24146269 0.40358753 -394.90069 0 1605000 -394.90069 -394.90069 -0.006753366 -0.012327207 0.0038276515 -0.011760542 -394.90069 0 1605100 -394.90069 -394.90069 -0.0029118348 -0.010346938 -0.0014193664 0.0030308004 -394.90069 0 1605194 -394.90069 -394.90069 -0.00052815572 -0.00090861216 0.0013111555 -0.0019870105 -394.90069 0 Loop time of 0.590296 on 1 procs for 569 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.899140996 -394.900690631 -394.900690631 Force two-norm initial, final = 0.392498 3.58505e-06 Force max component initial, final = 0.37185 2.38778e-06 Final line search alpha, max atom move = 1 2.38778e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51002 | 0.51002 | 0.51002 | 0.0 | 86.40 Neigh | 0.017711 | 0.017711 | 0.017711 | 0.0 | 3.00 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 2.65 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.02 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.09 Other | | 0.04626 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 38 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 : 1605194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605194 -394.86005 -394.86005 98.64625 27.034399 -29.741776 298.64613 -394.86005 0 1605200 -394.86094 -394.86094 -291.10377 -311.0165 -326.53188 -235.76292 -394.86094 0 1605300 -394.86135 -394.86135 -2.1260605 -2.7732127 -1.0441222 -2.5608466 -394.86135 0 1605400 -394.86136 -394.86136 0.16328267 0.16569354 0.16933342 0.15482105 -394.86136 0 1605500 -394.86136 -394.86136 0.0093044644 -0.090936103 -0.10449111 0.2233406 -394.86136 0 1605600 -394.86136 -394.86136 -0.013144987 -0.007627831 0.012192602 -0.043999732 -394.86136 0 1605700 -394.86136 -394.86136 -1.7757129e-05 -0.0019591391 -0.00024809328 0.002153961 -394.86136 0 1605800 -394.86136 -394.86136 5.1534322e-05 -0.00025423494 0.00044457861 -3.5740703e-05 -394.86136 0 1605900 -394.86136 -394.86136 -9.4904987e-06 -9.6096602e-06 -8.8986244e-06 -9.9632114e-06 -394.86136 0 1606000 -394.86136 -394.86136 5.9659828e-09 1.1875149e-08 -7.3796797e-09 1.3402479e-08 -394.86136 0 1606013 -394.86136 -394.86136 -1.2832647e-08 -3.4145986e-08 1.6335729e-08 -2.0687685e-08 -394.86136 0 Loop time of 0.802726 on 1 procs for 819 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.860051508 -394.86135603 -394.86135603 Force two-norm initial, final = 0.376116 5.22776e-11 Force max component initial, final = 0.358986 4.10528e-11 Final line search alpha, max atom move = 1 4.10528e-11 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68747 | 0.68747 | 0.68747 | 0.0 | 85.64 Neigh | 0.025398 | 0.025398 | 0.025398 | 0.0 | 3.16 Comm | 0.022282 | 0.022282 | 0.022282 | 0.0 | 2.78 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.10 Other | | 0.0666 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1606013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606013 -394.82513 -394.82513 110.23398 60.454773 -14.828578 285.07575 -394.82513 0 1606100 -394.82623 -394.82623 1.1617081 -0.51763592 3.4731259 0.52963445 -394.82623 0 1606200 -394.82623 -394.82623 -0.10002714 -0.14923623 -0.34403744 0.19319224 -394.82623 0 1606300 -394.82623 -394.82623 0.16905132 0.062133355 0.18725613 0.25776446 -394.82623 0 1606400 -394.82623 -394.82623 0.0022602455 -0.00023882368 0.0084054102 -0.0013858501 -394.82623 0 1606500 -394.82623 -394.82623 0.0044623532 0.005039591 0.0028252786 0.0055221901 -394.82623 0 1606600 -394.82623 -394.82623 0.00082364829 0.00033436051 0.00119569 0.00094089437 -394.82623 0 1606700 -394.82623 -394.82623 0.00022833954 -0.00046800881 0.00064301569 0.00051001174 -394.82623 0 1606768 -394.82623 -394.82623 3.0154723e-07 -9.3687418e-06 -3.1171566e-06 1.339054e-05 -394.82623 0 Loop time of 0.727944 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.825131857 -394.826232877 -394.826232877 Force two-norm initial, final = 0.362031 7.53387e-08 Force max component initial, final = 0.342734 1.68959e-08 Final line search alpha, max atom move = 1 1.68959e-08 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62618 | 0.62618 | 0.62618 | 0.0 | 86.02 Neigh | 0.021808 | 0.021808 | 0.021808 | 0.0 | 3.00 Comm | 0.019877 | 0.019877 | 0.019877 | 0.0 | 2.73 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.10 Other | | 0.05923 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 52 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 : 1606768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606768 -394.79702 -394.79702 115.19603 87.11155 -2.0249911 260.50155 -394.79702 0 1606800 -394.79779 -394.79779 -15.247244 -22.601588 -13.121762 -10.018381 -394.79779 0 1606900 -394.79785 -394.79785 1.0805706 1.1138323 0.3917104 1.7361692 -394.79785 0 1607000 -394.79785 -394.79785 -0.57032047 -1.0555425 -1.5687344 0.91331545 -394.79785 0 1607100 -394.79785 -394.79785 -0.12820834 -0.068281089 -0.092276904 -0.22406704 -394.79785 0 1607200 -394.79785 -394.79785 -0.0051610593 0.0020830583 -0.015902881 -0.0016633547 -394.79785 0 1607300 -394.79785 -394.79785 -0.004122892 -1.3929631e-05 -0.0097664747 -0.0025882717 -394.79785 0 1607356 -394.79785 -394.79785 -0.0016130619 -0.0017973843 -0.001787924 -0.0012538773 -394.79785 0 Loop time of 0.561624 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.797016752 -394.797849718 -394.797849718 Force two-norm initial, final = 0.338363 7.13167e-06 Force max component initial, final = 0.31325 2.1616e-06 Final line search alpha, max atom move = 1 2.1616e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47649 | 0.47649 | 0.47649 | 0.0 | 84.84 Neigh | 0.024706 | 0.024706 | 0.024706 | 0.0 | 4.40 Comm | 0.015671 | 0.015671 | 0.015671 | 0.0 | 2.79 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.02 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.10 Other | | 0.0441 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 64 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 : 1607356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607356 -394.77779 -394.77779 105.70226 90.759484 5.2339926 221.11329 -394.77779 0 1607400 -394.77826 -394.77826 -19.801036 -16.148175 -12.699262 -30.555672 -394.77826 0 1607500 -394.77829 -394.77829 0.24410524 0.33989759 0.18740769 0.20501043 -394.77829 0 1607600 -394.77829 -394.77829 -0.13119945 -0.37217042 -0.096814801 0.075386884 -394.77829 0 1607700 -394.77829 -394.77829 0.0034826162 0.0030299766 0.0034491042 0.0039687679 -394.77829 0 1607711 -394.77829 -394.77829 -4.187926e-05 3.6524926e-05 -0.0016761122 0.0015139495 -394.77829 0 Loop time of 0.373331 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.777793555 -394.778293981 -394.778293981 Force two-norm initial, final = 0.292125 4.81008e-06 Force max component initial, final = 0.26594 2.01646e-06 Final line search alpha, max atom move = 1 2.01646e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30603 | 0.30603 | 0.30603 | 0.0 | 81.97 Neigh | 0.026155 | 0.026155 | 0.026155 | 0.0 | 7.01 Comm | 0.01105 | 0.01105 | 0.01105 | 0.0 | 2.96 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.10 Other | | 0.02965 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 58 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 : 1607711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607711 -394.76836 -394.76836 73.047154 57.746865 6.2829959 155.1116 -394.76836 0 1607800 -394.76853 -394.76853 1.6603506 1.7403224 1.6838647 1.5568646 -394.76853 0 1607900 -394.76854 -394.76854 -0.27214045 -0.35881916 -0.44096067 -0.016641526 -394.76854 0 1608000 -394.76854 -394.76854 0.26239698 0.23813522 0.35391593 0.19513979 -394.76854 0 1608100 -394.76854 -394.76854 -0.15506687 -0.086628646 -0.228683 -0.14988895 -394.76854 0 1608200 -394.76854 -394.76854 0.022678702 0.011204303 -0.00081766754 0.057649471 -394.76854 0 1608300 -394.76854 -394.76854 -0.00039289571 -0.0059796488 0.0048698076 -6.884591e-05 -394.76854 0 1608400 -394.76854 -394.76854 -0.0028309005 -0.0020326051 -0.0037596356 -0.0027004607 -394.76854 0 1608500 -394.76854 -394.76854 -3.4228748e-07 -3.4690169e-07 -3.1947487e-07 -3.6048588e-07 -394.76854 0 1608600 -394.76854 -394.76854 -9.795853e-10 -7.2333976e-10 -1.7712082e-09 -4.4420794e-10 -394.76854 0 1608651 -394.76854 -394.76854 1.2109953e-09 8.7772007e-10 4.2252867e-10 2.3327372e-09 -394.76854 0 Loop time of 1.07023 on 1 procs for 940 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768359456 -394.768537374 -394.768537374 Force two-norm initial, final = 0.200882 4.67572e-12 Force max component initial, final = 0.186591 2.80611e-12 Final line search alpha, max atom move = 1 2.80611e-12 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92102 | 0.92102 | 0.92102 | 0.0 | 86.06 Neigh | 0.018566 | 0.018566 | 0.018566 | 0.0 | 1.73 Comm | 0.041212 | 0.041212 | 0.041212 | 0.0 | 3.85 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.09 Other | | 0.0883 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 46 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 : 1608651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608651 -394.76857 -394.76857 26.210931 3.8283396 7.8367315 66.967721 -394.76857 0 1608700 -394.76861 -394.76861 1.7224778 2.840143 1.7992158 0.52807476 -394.76861 0 1608800 -394.76861 -394.76861 1.0128946 0.6066883 0.29263708 2.1393584 -394.76861 0 1608900 -394.76861 -394.76861 0.7184482 1.2578648 -0.18585986 1.0833397 -394.76861 0 1609000 -394.76861 -394.76861 0.20748261 0.37929861 0.23803559 0.0051136322 -394.76861 0 1609100 -394.76861 -394.76861 -0.0091622095 -0.00066508995 -0.0027670064 -0.024054532 -394.76861 0 1609200 -394.76861 -394.76861 -0.01535994 -0.015699649 -0.017544464 -0.012835708 -394.76861 0 1609230 -394.76861 -394.76861 -0.016483383 0.0069607188 -0.030435504 -0.025975364 -394.76861 0 Loop time of 0.569726 on 1 procs for 579 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 = -394.768573066 -394.768610617 -394.768610617 Force two-norm initial, final = 0.0828862 5.32164e-05 Force max component initial, final = 0.0805684 3.66184e-05 Final line search alpha, max atom move = 1 3.66184e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49832 | 0.49832 | 0.49832 | 0.0 | 87.47 Neigh | 0.0077636 | 0.0077636 | 0.0077636 | 0.0 | 1.36 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 2.68 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.10 Other | | 0.0477 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 18 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 : 1609230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609230 -394.77807 -394.77807 -18.4836 -44.922346 12.781698 -23.310153 -394.77807 0 1609300 -394.77823 -394.77823 -0.18051813 0.016722655 -0.38275154 -0.17552552 -394.77823 0 1609400 -394.77823 -394.77823 -0.24850078 -0.21587865 -0.18798471 -0.34163899 -394.77823 0 1609500 -394.77823 -394.77823 0.0048373883 0.0067957723 -0.0082176817 0.015934074 -394.77823 0 1609600 -394.77823 -394.77823 0.00026789705 0.00017401521 0.0019774792 -0.0013478033 -394.77823 0 1609700 -394.77823 -394.77823 2.7303758e-05 -5.9634346e-05 0.00019031568 -4.8770063e-05 -394.77823 0 1609800 -394.77823 -394.77823 4.3422397e-05 2.4086759e-05 6.9369605e-05 3.6810827e-05 -394.77823 0 1609900 -394.77823 -394.77823 1.0135643e-07 -7.1681851e-08 1.9388899e-07 1.8186215e-07 -394.77823 0 1610000 -394.77823 -394.77823 -2.3539744e-08 8.1904341e-08 -5.1879946e-08 -1.0064363e-07 -394.77823 0 1610100 -394.77823 -394.77823 2.0794364e-09 6.5221821e-09 1.1204104e-08 -1.1487977e-08 -394.77823 0 1610137 -394.77823 -394.77823 7.4299579e-10 8.6622518e-11 3.4378894e-10 1.7985759e-09 -394.77823 0 Loop time of 0.909926 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.778066619 -394.778227154 -394.778227154 Force two-norm initial, final = 0.0742953 2.82899e-12 Force max component initial, final = 0.0540473 2.16381e-12 Final line search alpha, max atom move = 1 2.16381e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80035 | 0.80035 | 0.80035 | 0.0 | 87.96 Neigh | 0.0048082 | 0.0048082 | 0.0048082 | 0.0 | 0.53 Comm | 0.024532 | 0.024532 | 0.024532 | 0.0 | 2.70 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.10 Other | | 0.07912 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1610137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610137 -394.79641 -394.79641 -45.309421 -61.722933 25.732124 -99.937454 -394.79641 0 1610200 -394.79685 -394.79685 2.0591532 2.0747771 2.0515084 2.0511741 -394.79685 0 1610300 -394.79686 -394.79686 0.62344074 0.96132256 0.32688442 0.58211524 -394.79686 0 1610400 -394.79686 -394.79686 -0.031082566 -0.081117322 0.011115922 -0.023246297 -394.79686 0 1610500 -394.79686 -394.79686 -0.020274991 -0.045475696 -0.025856641 0.010507363 -394.79686 0 1610600 -394.79686 -394.79686 -0.01188112 -0.017420958 -0.010443499 -0.0077789019 -394.79686 0 1610680 -394.79686 -394.79686 -0.019447371 -0.020847571 -0.018397007 -0.019097535 -394.79686 0 Loop time of 0.563481 on 1 procs for 543 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 = -394.796409312 -394.796862046 -394.796862046 Force two-norm initial, final = 0.157137 5.09553e-05 Force max component initial, final = 0.12023 2.50801e-05 Final line search alpha, max atom move = 1 2.50801e-05 Iterations, force evaluations = 543 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48185 | 0.48185 | 0.48185 | 0.0 | 85.51 Neigh | 0.018282 | 0.018282 | 0.018282 | 0.0 | 3.24 Comm | 0.015637 | 0.015637 | 0.015637 | 0.0 | 2.78 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.10 Other | | 0.04706 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1610680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610680 -394.82277 -394.82277 -55.692418 -49.175603 42.548173 -160.44982 -394.82277 0 1610700 -394.82347 -394.82347 -5.1557134 -13.811197 0.99751099 -2.6534547 -394.82347 0 1610800 -394.82355 -394.82355 -0.37758659 -0.52068863 -0.37077695 -0.24129419 -394.82355 0 1610900 -394.82355 -394.82355 -0.17755141 -0.17581811 -0.2369347 -0.11990144 -394.82355 0 1611000 -394.82355 -394.82355 -0.022673231 -0.027333695 -0.005173356 -0.035512644 -394.82355 0 1611100 -394.82355 -394.82355 0.016382354 0.015960665 0.014362964 0.018823433 -394.82355 0 1611200 -394.82355 -394.82355 -0.00070712209 -0.0020021532 -0.00094868867 0.00082947563 -394.82355 0 1611300 -394.82355 -394.82355 -0.0014445375 -0.0045481533 0.0043099664 -0.0040954256 -394.82355 0 1611400 -394.82355 -394.82355 -1.4932288e-05 2.1552133e-05 -4.3875878e-05 -2.247312e-05 -394.82355 0 1611500 -394.82355 -394.82355 -9.769374e-07 -1.2203076e-06 -7.6833782e-07 -9.4216675e-07 -394.82355 0 1611600 -394.82355 -394.82355 1.1543198e-08 5.8685092e-08 -2.1005063e-08 -3.0504348e-09 -394.82355 0 1611680 -394.82355 -394.82355 -1.7793971e-10 -4.4024068e-10 -1.6595943e-10 7.2381e-11 -394.82355 0 Loop time of 1.1201 on 1 procs for 1000 steps with 116 atoms 92.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.822773395 -394.823551051 -394.823551051 Force two-norm initial, final = 0.222008 1.17508e-12 Force max component initial, final = 0.193007 5.29527e-13 Final line search alpha, max atom move = 1 5.29527e-13 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98781 | 0.98781 | 0.98781 | 0.0 | 88.19 Neigh | 0.011447 | 0.011447 | 0.011447 | 0.0 | 1.02 Comm | 0.03093 | 0.03093 | 0.03093 | 0.0 | 2.76 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.10 Other | | 0.08862 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1611680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611680 -394.856 -394.856 -59.807856 -24.776583 56.612737 -211.25972 -394.856 0 1611700 -394.85698 -394.85698 -50.31985 -23.018698 -106.96446 -20.976396 -394.85698 0 1611800 -394.8571 -394.8571 1.7728078 1.1071351 0.47629326 3.734995 -394.8571 0 1611900 -394.85711 -394.85711 -0.49315338 -0.55234385 -0.84183536 -0.085280924 -394.85711 0 1612000 -394.85711 -394.85711 -0.66061718 -0.50145409 -0.46028256 -1.0201149 -394.85711 0 1612100 -394.85711 -394.85711 -0.023311051 -0.010589282 -0.047061954 -0.012281917 -394.85711 0 1612200 -394.85711 -394.85711 -0.0025814478 0.00096025734 -0.0048366572 -0.0038679434 -394.85711 0 1612300 -394.85711 -394.85711 -0.00035626153 -0.00018464107 -0.00059513024 -0.00028901327 -394.85711 0 1612400 -394.85711 -394.85711 -2.2695049e-06 -6.3723247e-06 -2.6817945e-06 2.2456047e-06 -394.85711 0 1612500 -394.85711 -394.85711 -2.7014161e-10 2.583498e-09 -4.8366236e-09 1.4427008e-09 -394.85711 0 1612563 -394.85711 -394.85711 -1.0599844e-09 -5.6130135e-09 -5.4467416e-09 7.8798018e-09 -394.85711 0 Loop time of 1.0362 on 1 procs for 883 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.856003987 -394.857106348 -394.857106348 Force two-norm initial, final = 0.279122 2.53661e-11 Force max component initial, final = 0.254089 9.47817e-12 Final line search alpha, max atom move = 1 9.47817e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87858 | 0.87858 | 0.87858 | 0.0 | 84.79 Neigh | 0.025817 | 0.025817 | 0.025817 | 0.0 | 2.49 Comm | 0.039263 | 0.039263 | 0.039263 | 0.0 | 3.79 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00090194 | 0.00090194 | 0.00090194 | 0.0 | 0.09 Other | | 0.09144 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1612563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612563 -394.89503 -394.89503 -71.717634 -12.080925 63.028249 -266.10023 -394.89503 0 1612600 -394.89651 -394.89651 -4.458135 -4.0042621 -2.7357946 -6.6343483 -394.89651 0 1612700 -394.89659 -394.89659 -0.94668943 -2.4432449 -0.89119774 0.49437441 -394.89659 0 1612800 -394.89659 -394.89659 -0.36765335 0.14389542 -0.55508487 -0.69177062 -394.89659 0 1612900 -394.89659 -394.89659 -0.24610586 -0.1859219 -0.39169567 -0.16070002 -394.89659 0 1613000 -394.89659 -394.89659 -0.41210758 -0.33856185 -0.28255537 -0.61520553 -394.89659 0 1613100 -394.89659 -394.89659 -0.32645439 -0.11091211 -0.51612797 -0.3523231 -394.89659 0 1613200 -394.89659 -394.89659 -0.029000668 -0.013132888 -0.050470201 -0.023398916 -394.89659 0 1613300 -394.89659 -394.89659 -0.048066181 -0.056619361 -0.075326458 -0.012252724 -394.89659 0 1613400 -394.89659 -394.89659 -0.0015810856 -0.0014988241 -0.0011252839 -0.0021191488 -394.89659 0 1613500 -394.89659 -394.89659 -2.5918253e-06 -3.5682335e-06 -1.9343433e-06 -2.2728991e-06 -394.89659 0 1613540 -394.89659 -394.89659 -1.5648634e-05 -1.7639383e-05 -7.7879979e-06 -2.151852e-05 -394.89659 0 Loop time of 1.11795 on 1 procs for 977 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.895033129 -394.896588817 -394.896588817 Force two-norm initial, final = 0.344292 3.48369e-08 Force max component initial, final = 0.319994 2.58804e-08 Final line search alpha, max atom move = 1 2.58804e-08 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98813 | 0.98813 | 0.98813 | 0.0 | 88.39 Neigh | 0.015881 | 0.015881 | 0.015881 | 0.0 | 1.42 Comm | 0.027244 | 0.027244 | 0.027244 | 0.0 | 2.44 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.09 Other | | 0.08548 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1613540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613540 -394.93976 -394.93976 -100.87864 -16.677276 61.026531 -346.98518 -394.93976 0 1613600 -394.94222 -394.94222 -40.244309 -64.295591 -42.300184 -14.137153 -394.94222 0 1613700 -394.9423 -394.9423 -0.61017558 -0.50895 -0.56378845 -0.7577883 -394.9423 0 1613800 -394.94231 -394.94231 -0.050397398 0.17069796 -1.9016291 1.5797389 -394.94231 0 1613900 -394.94231 -394.94231 -0.02317419 -0.14558189 0.18946243 -0.11340311 -394.94231 0 1614000 -394.94231 -394.94231 -0.029227987 -0.019674363 0.0041889055 -0.072198503 -394.94231 0 1614100 -394.94231 -394.94231 -0.0038153136 0.00083933187 -0.002719521 -0.0095657518 -394.94231 0 1614190 -394.94231 -394.94231 -0.00078724459 0.0011654265 0.0038626098 -0.0073897701 -394.94231 0 Loop time of 0.778412 on 1 procs for 650 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.939763704 -394.942312536 -394.942312536 Force two-norm initial, final = 0.441355 1.07868e-05 Force max component initial, final = 0.417176 8.88624e-06 Final line search alpha, max atom move = 1 8.88624e-06 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65217 | 0.65217 | 0.65217 | 0.0 | 83.78 Neigh | 0.042739 | 0.042739 | 0.042739 | 0.0 | 5.49 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 2.56 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.08 Other | | 0.06284 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 96 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 : 1614190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614190 -394.99188 -394.99188 -104.43734 21.522991 57.560766 -392.39579 -394.99188 0 1614200 -394.99374 -394.99374 46.382148 11.954682 22.236249 104.95551 -394.99374 0 1614300 -394.99465 -394.99465 14.60536 9.4384211 11.429502 22.948156 -394.99465 0 1614400 -394.99473 -394.99473 -0.33844245 -3.6845088 0.13559978 2.5335817 -394.99473 0 1614500 -394.99473 -394.99473 -1.7399044 -3.2465709 -2.1781252 0.20498279 -394.99473 0 1614600 -394.99473 -394.99473 -0.013792022 0.0046464304 -0.017627089 -0.028395408 -394.99473 0 1614700 -394.99473 -394.99473 -0.051005113 -0.017368605 -0.019490776 -0.11615596 -394.99473 0 1614800 -394.99473 -394.99473 -0.019513394 0.028422121 -0.037364232 -0.049598072 -394.99473 0 1614900 -394.99473 -394.99473 0.0029608184 -0.044354534 0.04186407 0.011372918 -394.99473 0 1615000 -394.99473 -394.99473 -0.0014383841 -0.00254571 -0.0023731887 0.00060374643 -394.99473 0 1615100 -394.99473 -394.99473 -0.00018846849 -8.1089655e-05 -0.00020466749 -0.00027964834 -394.99473 0 1615200 -394.99473 -394.99473 -1.0003267e-05 -7.2577072e-06 -5.895762e-06 -1.6856333e-05 -394.99473 0 1615300 -394.99473 -394.99473 8.9652539e-08 -1.9502086e-06 2.7345016e-07 1.9457161e-06 -394.99473 0 1615400 -394.99473 -394.99473 2.7653135e-10 -7.5285393e-10 1.4977659e-09 8.4682051e-11 -394.99473 0 1615432 -394.99473 -394.99473 -2.5113864e-09 -4.6716624e-09 -1.4277996e-09 -1.4346971e-09 -394.99473 0 Loop time of 1.47356 on 1 procs for 1242 steps with 116 atoms 91.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.991878514 -394.994729629 -394.994729629 Force two-norm initial, final = 0.495548 6.56504e-12 Force max component initial, final = 0.471636 5.61288e-12 Final line search alpha, max atom move = 1 5.61288e-12 Iterations, force evaluations = 1242 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2331 | 1.2331 | 1.2331 | 0.0 | 83.68 Neigh | 0.080054 | 0.080054 | 0.080054 | 0.0 | 5.43 Comm | 0.038466 | 0.038466 | 0.038466 | 0.0 | 2.61 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.09 Other | | 0.1203 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 160 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 : 1615432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615432 -395.04508 -395.04508 -21.033578 160.49051 51.813394 -275.40464 -395.04508 0 1615500 -395.04632 -395.04632 -1.7069788 -0.4756567 -1.8749566 -2.770323 -395.04632 0 1615600 -395.04635 -395.04635 -1.7699709 -1.2815064 -1.598513 -2.4298935 -395.04635 0 1615700 -395.04635 -395.04635 -0.63211923 -0.44358442 -0.78187514 -0.67089813 -395.04635 0 1615800 -395.04635 -395.04635 -0.077163727 -0.12637477 -0.25226153 0.14714512 -395.04635 0 1615900 -395.04635 -395.04635 -0.012983479 -0.020525074 -0.00028141846 -0.018143946 -395.04635 0 1616000 -395.04635 -395.04635 -0.0073498195 0.0068159098 -0.0035147593 -0.025350609 -395.04635 0 1616100 -395.04635 -395.04635 -0.0043003135 0.000626519 -0.00065554277 -0.012871917 -395.04635 0 1616200 -395.04635 -395.04635 -0.0015491162 -0.0021600084 -0.00099928718 -0.001488053 -395.04635 0 1616300 -395.04635 -395.04635 -3.006009e-05 -6.0578214e-06 -2.9762154e-05 -5.4360294e-05 -395.04635 0 1616400 -395.04635 -395.04635 -4.986495e-07 -2.0492405e-06 1.7620858e-06 -1.2087938e-06 -395.04635 0 1616500 -395.04635 -395.04635 2.7717656e-09 -1.0715051e-09 8.7412686e-09 6.455333e-10 -395.04635 0 1616600 -395.04635 -395.04635 -3.5562659e-10 1.5384839e-09 -4.8654833e-09 2.2601197e-09 -395.04635 0 1616623 -395.04635 -395.04635 1.6430672e-09 2.3464522e-09 8.0411982e-10 1.7786297e-09 -395.04635 0 Loop time of 1.43829 on 1 procs for 1191 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.045083899 -395.046353961 -395.046353961 Force two-norm initial, final = 0.398815 3.89431e-12 Force max component initial, final = 0.33093 2.81849e-12 Final line search alpha, max atom move = 1 2.81849e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2291 | 1.2291 | 1.2291 | 0.0 | 85.45 Neigh | 0.056195 | 0.056195 | 0.056195 | 0.0 | 3.91 Comm | 0.037236 | 0.037236 | 0.037236 | 0.0 | 2.59 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.02 Modify | 0.001266 | 0.001266 | 0.001266 | 0.0 | 0.09 Other | | 0.1142 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1616623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616623 -395.08843 -395.08843 21.707681 218.67507 35.81077 -189.3628 -395.08843 0 1616700 -395.08904 -395.08904 -2.2284464 -5.915406 -2.953009 2.1830759 -395.08904 0 1616800 -395.08905 -395.08905 -0.41599134 -0.52356877 -0.3752091 -0.34919613 -395.08905 0 1616900 -395.08905 -395.08905 0.099827902 0.1870256 0.095161947 0.017296162 -395.08905 0 1617000 -395.08905 -395.08905 0.0027943712 0.004548281 0.00068234229 0.0031524902 -395.08905 0 1617100 -395.08905 -395.08905 0.00019734783 -0.00027697315 -0.00072521497 0.0015942316 -395.08905 0 1617200 -395.08905 -395.08905 0.00018202804 0.00010059751 0.00025032316 0.00019516345 -395.08905 0 1617214 -395.08905 -395.08905 0.0011611526 0.0010799523 0.00085025993 0.0015532456 -395.08905 0 Loop time of 0.711273 on 1 procs for 591 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.088432194 -395.089049622 -395.089049622 Force two-norm initial, final = 0.355483 2.50331e-06 Force max component initial, final = 0.262739 1.8668e-06 Final line search alpha, max atom move = 1 1.8668e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60478 | 0.60478 | 0.60478 | 0.0 | 85.03 Neigh | 0.036965 | 0.036965 | 0.036965 | 0.0 | 5.20 Comm | 0.017477 | 0.017477 | 0.017477 | 0.0 | 2.46 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.09 Other | | 0.05131 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 56 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 : 1617214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617214 -395.12154 -395.12154 -8.228136 123.19581 24.153951 -172.03417 -395.12154 0 1617300 -395.12204 -395.12204 6.3612207 11.302986 2.4090433 5.3716325 -395.12204 0 1617400 -395.12205 -395.12205 -0.12032088 -0.13640933 -0.32616786 0.10161454 -395.12205 0 1617500 -395.12205 -395.12205 -0.055371513 -0.0067271551 0.027261998 -0.18664938 -395.12205 0 1617600 -395.12205 -395.12205 0.0095199917 -0.28893231 -0.17376151 0.49125379 -395.12205 0 1617700 -395.12205 -395.12205 0.03360819 0.069832388 0.054189934 -0.023197752 -395.12205 0 1617800 -395.12205 -395.12205 0.0052316147 0.0036142054 0.019347428 -0.0072667893 -395.12205 0 1617900 -395.12205 -395.12205 0.0083237307 -0.011272578 0.018711542 0.017532228 -395.12205 0 1617904 -395.12205 -395.12205 0.022019067 0.024415575 0.0043526109 0.037289015 -395.12205 0 Loop time of 0.815667 on 1 procs for 690 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.121541085 -395.122049985 -395.122049985 Force two-norm initial, final = 0.261406 5.58032e-05 Force max component initial, final = 0.206698 4.48117e-05 Final line search alpha, max atom move = 1 4.48117e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68599 | 0.68599 | 0.68599 | 0.0 | 84.10 Neigh | 0.029557 | 0.029557 | 0.029557 | 0.0 | 3.62 Comm | 0.019969 | 0.019969 | 0.019969 | 0.0 | 2.45 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.02 Modify | 0.00068998 | 0.00068998 | 0.00068998 | 0.0 | 0.08 Other | | 0.0793 | | | 9.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1617904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617904 -395.14855 -395.14855 -34.132678 19.141359 27.656926 -149.19632 -395.14855 0 1618000 -395.1489 -395.1489 -1.6595451 -4.6733135 -6.1055154 5.8001936 -395.1489 0 1618100 -395.1489 -395.1489 -2.4616754 -3.1161103 -1.2754016 -2.9935142 -395.1489 0 1618200 -395.1489 -395.1489 -0.70881928 -0.55037988 -0.62111291 -0.95496505 -395.1489 0 1618300 -395.1489 -395.1489 0.0014057074 -0.0040827057 0.00037086659 0.0079289613 -395.1489 0 1618400 -395.1489 -395.1489 -0.0081507138 -0.010459969 -0.007385133 -0.0066070394 -395.1489 0 1618500 -395.1489 -395.1489 -0.0016013616 -0.0034939721 -0.0027252197 0.0014151069 -395.1489 0 1618600 -395.1489 -395.1489 0.0015905291 0.0043704607 0.0016609156 -0.0012597889 -395.1489 0 1618700 -395.1489 -395.1489 -0.00021681312 -0.000216159 -0.00024989134 -0.00018438903 -395.1489 0 1618800 -395.1489 -395.1489 2.793523e-07 -9.1835241e-06 5.3378695e-07 9.4877941e-06 -395.1489 0 1618900 -395.1489 -395.1489 -8.9624626e-10 4.3360426e-09 -3.3425419e-09 -3.6822394e-09 -395.1489 0 1618988 -395.1489 -395.1489 1.7079202e-08 1.4992967e-08 1.5682268e-08 2.0562369e-08 -395.1489 0 Loop time of 1.16851 on 1 procs for 1084 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 = -395.148546755 -395.148904815 -395.148904815 Force two-norm initial, final = 0.188816 3.61372e-11 Force max component initial, final = 0.179247 2.47065e-11 Final line search alpha, max atom move = 1 2.47065e-11 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99509 | 0.99509 | 0.99509 | 0.0 | 85.16 Neigh | 0.036303 | 0.036303 | 0.036303 | 0.0 | 3.11 Comm | 0.042655 | 0.042655 | 0.042655 | 0.0 | 3.65 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.02 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.10 Other | | 0.09315 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1618988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618988 -395.17137 -395.17137 -49.743488 -78.064474 32.731283 -103.89727 -395.17137 0 1619000 -395.17146 -395.17146 -0.44151065 22.851493 -3.1118875 -21.064137 -395.17146 0 1619100 -395.17151 -395.17151 2.0711049 1.5028007 2.44661 2.263904 -395.17151 0 1619200 -395.17151 -395.17151 -0.96595039 -0.80678253 -1.1394374 -0.95163122 -395.17151 0 1619300 -395.17151 -395.17151 0.082188369 -0.16134029 0.22695398 0.18095142 -395.17151 0 1619400 -395.17151 -395.17151 -0.0089424194 -0.0020639417 -0.03621448 0.011451163 -395.17151 0 1619500 -395.17151 -395.17151 -0.053398725 -0.074777736 -0.053907133 -0.031511304 -395.17151 0 1619600 -395.17151 -395.17151 -0.065940049 -0.022907828 -0.049847668 -0.12506465 -395.17151 0 1619700 -395.17151 -395.17151 -0.0038585526 -0.012251893 0.032851181 -0.032174946 -395.17151 0 1619800 -395.17151 -395.17151 -0.0015748704 0.0015086589 0.0027092896 -0.0089425596 -395.17151 0 1619900 -395.17151 -395.17151 -0.00038321855 -0.00053866087 -0.00066230786 5.1313077e-05 -395.17151 0 1620000 -395.17151 -395.17151 -0.00011994317 -0.00025516513 -0.00049964678 0.00039498241 -395.17151 0 1620100 -395.17151 -395.17151 -2.7100459e-09 -2.0918601e-05 2.6934125e-05 -6.0236543e-06 -395.17151 0 1620200 -395.17151 -395.17151 1.5118506e-08 -3.9758314e-08 4.1617163e-08 4.349667e-08 -395.17151 0 1620220 -395.17151 -395.17151 2.2431045e-10 2.6907457e-09 8.4506494e-09 -1.0468464e-08 -395.17151 0 Loop time of 1.23006 on 1 procs for 1232 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.171372925 -395.171511413 -395.171511413 Force two-norm initial, final = 0.162966 1.67709e-11 Force max component initial, final = 0.124812 1.2576e-11 Final line search alpha, max atom move = 1 1.2576e-11 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0708 | 1.0708 | 1.0708 | 0.0 | 87.05 Neigh | 0.018214 | 0.018214 | 0.018214 | 0.0 | 1.48 Comm | 0.033439 | 0.033439 | 0.033439 | 0.0 | 2.72 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.02 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.10 Other | | 0.1061 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 36 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 : 1620220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620220 -395.18762 -395.18762 -54.899653 -163.17849 39.390536 -40.911001 -395.18762 0 1620300 -395.18766 -395.18766 1.3954867 1.3041307 1.4419715 1.4403581 -395.18766 0 1620400 -395.18766 -395.18766 -0.034850734 -0.01911119 -0.25898391 0.17354289 -395.18766 0 1620500 -395.18766 -395.18766 -0.066797643 -0.12824711 -0.10288401 0.030738197 -395.18766 0 1620600 -395.18766 -395.18766 0.010722356 0.036866809 -0.0012014997 -0.0034982399 -395.18766 0 1620700 -395.18766 -395.18766 -6.5551796e-05 0.0015999544 -0.0010268972 -0.00076971263 -395.18766 0 1620800 -395.18766 -395.18766 -9.7716694e-05 -0.00010000346 -7.2985967e-05 -0.00012016065 -395.18766 0 1620900 -395.18766 -395.18766 -1.3570298e-05 -3.1688271e-05 -4.0549587e-06 -4.9676638e-06 -395.18766 0 1621000 -395.18766 -395.18766 5.387132e-09 2.983896e-08 -3.0544313e-08 1.6866749e-08 -395.18766 0 1621100 -395.18766 -395.18766 1.0312966e-08 1.2872948e-08 -2.533636e-09 2.0599586e-08 -395.18766 0 1621183 -395.18766 -395.18766 -2.3501967e-09 -2.7776032e-09 -4.2169788e-10 -3.8512891e-09 -395.18766 0 Loop time of 0.957552 on 1 procs for 963 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 = -395.187619613 -395.187656907 -395.187656907 Force two-norm initial, final = 0.207755 5.76528e-12 Force max component initial, final = 0.196009 4.62583e-12 Final line search alpha, max atom move = 1 4.62583e-12 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84303 | 0.84303 | 0.84303 | 0.0 | 88.04 Neigh | 0.0050197 | 0.0050197 | 0.0050197 | 0.0 | 0.52 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 2.65 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.02 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.10 Other | | 0.08292 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1621183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621183 -395.1921 -395.1921 -42.285328 -204.39556 48.509645 29.029931 -395.1921 0 1621200 -395.19223 -395.19223 -7.945569 -7.892184 -4.1546906 -11.789832 -395.19223 0 1621300 -395.19224 -395.19224 0.26214731 0.71222746 0.28503494 -0.21082046 -395.19224 0 1621400 -395.19224 -395.19224 -0.77799171 -0.44998754 -1.1239635 -0.76002406 -395.19224 0 1621500 -395.19224 -395.19224 -0.048576892 0.13893525 -0.090093349 -0.19457258 -395.19224 0 1621600 -395.19224 -395.19224 0.040661522 0.012289958 0.037837049 0.071857558 -395.19224 0 1621700 -395.19224 -395.19224 0.0035493929 -0.0055900413 0.006128542 0.010109678 -395.19224 0 1621800 -395.19224 -395.19224 0.054156684 0.030231148 0.06355191 0.068686994 -395.19224 0 1621900 -395.19224 -395.19224 -0.0011334351 0.00021915404 -0.007033327 0.0034138676 -395.19224 0 1622000 -395.19224 -395.19224 0.00072526399 -0.0069531648 0.0060644269 0.0030645298 -395.19224 0 1622100 -395.19224 -395.19224 0.0070423497 0.0038620453 0.0088685946 0.0083964091 -395.19224 0 1622200 -395.19224 -395.19224 0.0003089251 0.00086639753 -0.0015205831 0.0015809609 -395.19224 0 1622300 -395.19224 -395.19224 0.00021702305 0.00019711666 0.00026369375 0.00019025874 -395.19224 0 1622400 -395.19224 -395.19224 2.6292905e-08 3.1639323e-08 -2.4813208e-07 2.9537147e-07 -395.19224 0 1622467 -395.19224 -395.19224 -1.5952693e-07 -1.2833366e-07 -1.8582948e-07 -1.6441765e-07 -395.19224 0 Loop time of 1.27377 on 1 procs for 1284 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.192102199 -395.19223661 -395.19223661 Force two-norm initial, final = 0.256683 3.35799e-10 Force max component initial, final = 0.245501 2.23151e-10 Final line search alpha, max atom move = 1 2.23151e-10 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1203 | 1.1203 | 1.1203 | 0.0 | 87.95 Neigh | 0.0079491 | 0.0079491 | 0.0079491 | 0.0 | 0.62 Comm | 0.034562 | 0.034562 | 0.034562 | 0.0 | 2.71 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.02 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.10 Other | | 0.1094 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1622467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622467 -395.18034 -395.18034 3.3231454 -141.98517 42.096613 109.85799 -395.18034 0 1622500 -395.18069 -395.18069 -0.95341825 -2.4007281 -0.071340036 -0.38818667 -395.18069 0 1622600 -395.1807 -395.1807 -0.47150459 -0.35526551 -0.46187672 -0.59737153 -395.1807 0 1622700 -395.1807 -395.1807 -0.35263012 -0.23404562 -0.79391925 -0.029925487 -395.1807 0 1622800 -395.1807 -395.1807 -0.16421108 -0.35261911 0.051944071 -0.1919582 -395.1807 0 1622900 -395.1807 -395.1807 0.1453714 -0.070503521 0.43319905 0.073418677 -395.1807 0 1623000 -395.1807 -395.1807 0.054408611 0.12745508 0.049970943 -0.014200193 -395.1807 0 1623100 -395.1807 -395.1807 0.08197527 0.14239333 0.1217419 -0.01820942 -395.1807 0 1623200 -395.1807 -395.1807 -0.0035141349 -0.0035192165 -0.057647232 0.050624044 -395.1807 0 1623300 -395.1807 -395.1807 -0.02435792 -0.027452507 -0.035578489 -0.010042763 -395.1807 0 1623400 -395.1807 -395.1807 -0.00025054789 0.0098832191 -0.012595492 0.0019606291 -395.1807 0 1623421 -395.1807 -395.1807 0.00059621171 -0.0042432904 0.01335062 -0.007318694 -395.1807 0 Loop time of 0.912456 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.180342794 -395.180697058 -395.180697058 Force two-norm initial, final = 0.229105 2.32615e-05 Force max component initial, final = 0.170531 1.60331e-05 Final line search alpha, max atom move = 1 1.60331e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80171 | 0.80171 | 0.80171 | 0.0 | 87.86 Neigh | 0.0076296 | 0.0076296 | 0.0076296 | 0.0 | 0.84 Comm | 0.02481 | 0.02481 | 0.02481 | 0.0 | 2.72 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.10 Other | | 0.07719 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 1623421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623421 -395.15267 -395.15267 47.379824 -53.687863 8.2582663 187.56907 -395.15267 0 1623500 -395.15334 -395.15334 2.4290551 -6.637047 11.178081 2.7461316 -395.15334 0 1623600 -395.15335 -395.15335 -0.88253302 -1.4485318 0.28362268 -1.48269 -395.15335 0 1623700 -395.15335 -395.15335 -0.017571277 0.0027195684 -0.012520355 -0.042913045 -395.15335 0 1623800 -395.15335 -395.15335 0.0067455083 0.024347368 0.0019044149 -0.0060152577 -395.15335 0 1623900 -395.15335 -395.15335 0.0029978776 0.0016900128 -0.00011411641 0.0074177364 -395.15335 0 1624000 -395.15335 -395.15335 8.3002573e-05 -0.00014323087 0.00015105252 0.00024118607 -395.15335 0 1624100 -395.15335 -395.15335 0.00015611532 0.00056659236 0.00012451279 -0.00022275919 -395.15335 0 1624200 -395.15335 -395.15335 9.4652134e-06 -1.835743e-05 5.6016978e-05 -9.2639078e-06 -395.15335 0 1624300 -395.15335 -395.15335 2.8607926e-07 6.7319873e-07 5.8144651e-08 1.268944e-07 -395.15335 0 1624400 -395.15335 -395.15335 1.7220366e-08 2.7489842e-08 -3.1407038e-08 5.5578294e-08 -395.15335 0 1624487 -395.15335 -395.15335 2.1992461e-10 1.9540418e-11 2.3010286e-10 4.1013054e-10 -395.15335 0 Loop time of 1.02813 on 1 procs for 1066 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.152669581 -395.153347174 -395.153347174 Force two-norm initial, final = 0.248179 2.26554e-12 Force max component initial, final = 0.225282 5.38278e-13 Final line search alpha, max atom move = 1 5.38278e-13 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89798 | 0.89798 | 0.89798 | 0.0 | 87.34 Neigh | 0.01499 | 0.01499 | 0.01499 | 0.0 | 1.46 Comm | 0.028045 | 0.028045 | 0.028045 | 0.0 | 2.73 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.0010681 | 0.0010681 | 0.0010681 | 0.0 | 0.10 Other | | 0.08586 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1624487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624487 -395.11327 -395.11327 81.228544 0.33602991 -34.998265 278.34787 -395.11327 0 1624500 -395.11441 -395.11441 -32.913942 -8.7213509 8.5011008 -98.521577 -395.11441 0 1624600 -395.11459 -395.11459 -0.49034564 -0.58649038 -1.1494278 0.26488127 -395.11459 0 1624700 -395.11459 -395.11459 0.50145908 1.1364093 0.48200717 -0.11403922 -395.11459 0 1624800 -395.11459 -395.11459 0.22154827 0.37524275 -0.0048071796 0.29420924 -395.11459 0 1624900 -395.11459 -395.11459 0.23018352 0.14623876 0.22758581 0.31672599 -395.11459 0 1625000 -395.11459 -395.11459 0.2176944 0.37104618 0.036237798 0.24579923 -395.11459 0 1625100 -395.11459 -395.11459 0.17336958 0.039134583 0.25505396 0.2259202 -395.11459 0 1625200 -395.11459 -395.11459 0.024777619 0.014763958 0.013576608 0.045992291 -395.11459 0 1625300 -395.11459 -395.11459 -0.056180717 -0.078041544 -0.015927521 -0.074573085 -395.11459 0 1625400 -395.11459 -395.11459 -0.00026964286 -0.00034817857 -8.6770877e-05 -0.00037397913 -395.11459 0 1625500 -395.11459 -395.11459 -7.0309243e-05 -0.00022356103 0.00016410945 -0.00015147615 -395.11459 0 1625600 -395.11459 -395.11459 -2.5632087e-05 -1.3477159e-05 -3.656825e-05 -2.6850853e-05 -395.11459 0 1625684 -395.11459 -395.11459 4.3547285e-10 1.634883e-10 1.4783109e-09 -3.3538067e-10 -395.11459 0 Loop time of 1.36678 on 1 procs for 1197 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.11327376 -395.114591427 -395.114591427 Force two-norm initial, final = 0.353557 9.93254e-12 Force max component initial, final = 0.334335 1.98915e-12 Final line search alpha, max atom move = 1 1.98915e-12 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 87.16 Neigh | 0.026197 | 0.026197 | 0.026197 | 0.0 | 1.92 Comm | 0.033217 | 0.033217 | 0.033217 | 0.0 | 2.43 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.09 Other | | 0.1146 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1625684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625684 -395.0699 -395.0699 110.34165 53.10336 -71.161951 349.08354 -395.0699 0 1625700 -395.07147 -395.07147 30.77806 -6.6863183 30.366815 68.653683 -395.07147 0 1625800 -395.07178 -395.07178 2.692816 -0.89518459 3.4753868 5.4982458 -395.07178 0 1625900 -395.07178 -395.07178 -0.82962764 -2.1504867 0.014770048 -0.35316623 -395.07178 0 1626000 -395.07178 -395.07178 0.15736298 0.3463873 -0.14257401 0.26827566 -395.07178 0 1626100 -395.07178 -395.07178 -0.017892395 0.059268598 -0.011117841 -0.10182794 -395.07178 0 1626200 -395.07178 -395.07178 -0.0010302675 0.0010621627 -0.00056698866 -0.0035859765 -395.07178 0 1626300 -395.07178 -395.07178 -0.015015659 -0.0083959826 -0.010368655 -0.026282341 -395.07178 0 1626400 -395.07178 -395.07178 0.00034962168 0.00046454 0.001361946 -0.00077762093 -395.07178 0 1626500 -395.07178 -395.07178 0.00014405995 -0.0002066809 0.00028848294 0.0003503778 -395.07178 0 1626600 -395.07178 -395.07178 0.00033435378 0.00045050443 -0.00012301213 0.00067556904 -395.07178 0 1626700 -395.07178 -395.07178 0.0021530685 0.0020342382 0.0027771421 0.0016478251 -395.07178 0 1626800 -395.07178 -395.07178 0.00110786 0.0014910277 0.0001554936 0.0016770586 -395.07178 0 1626900 -395.07178 -395.07178 2.7921026e-05 4.3666466e-05 -2.0496869e-05 6.0593481e-05 -395.07178 0 1627000 -395.07178 -395.07178 1.5169127e-06 2.036533e-06 1.6473443e-06 8.6686091e-07 -395.07178 0 1627100 -395.07178 -395.07178 -1.0861327e-07 -1.1843576e-07 -2.4129976e-07 3.38957e-08 -395.07178 0 1627190 -395.07178 -395.07178 -8.2195022e-10 5.9183134e-09 -3.5469735e-09 -4.8371906e-09 -395.07178 0 Loop time of 1.73655 on 1 procs for 1506 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069897782 -395.071784633 -395.071784633 Force two-norm initial, final = 0.450365 1.08332e-11 Force max component initial, final = 0.419352 7.11067e-12 Final line search alpha, max atom move = 1 7.11067e-12 Iterations, force evaluations = 1506 3012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4821 | 1.4821 | 1.4821 | 0.0 | 85.34 Neigh | 0.039944 | 0.039944 | 0.039944 | 0.0 | 2.30 Comm | 0.058469 | 0.058469 | 0.058469 | 0.0 | 3.37 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.02 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.09 Other | | 0.1542 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 88 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 : 1627190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627190 -395.02661 -395.02661 72.598525 38.642401 -96.186435 275.33961 -395.02661 0 1627200 -395.02743 -395.02743 -18.171227 -42.019979 -24.642001 12.148299 -395.02743 0 1627300 -395.02768 -395.02768 1.9944412 1.6954113 -1.5199545 5.8078669 -395.02768 0 1627400 -395.02769 -395.02769 -0.2175741 -0.12168181 -0.34625112 -0.18478936 -395.02769 0 1627500 -395.02769 -395.02769 -0.00057810495 0.051595196 0.19753954 -0.25086905 -395.02769 0 1627600 -395.02769 -395.02769 -0.0065942218 -0.062197406 -0.016547257 0.058961998 -395.02769 0 1627700 -395.02769 -395.02769 0.029975928 0.025220733 0.013885325 0.050821727 -395.02769 0 1627800 -395.02769 -395.02769 -0.0068739394 -0.0099401983 -0.021544837 0.010863217 -395.02769 0 1627900 -395.02769 -395.02769 0.020679266 0.019586756 0.022738358 0.019712685 -395.02769 0 1628000 -395.02769 -395.02769 0.0017304877 -9.5531698e-05 0.0030946983 0.0021922965 -395.02769 0 1628100 -395.02769 -395.02769 0.0021977738 0.0002535207 0.0045752994 0.0017645014 -395.02769 0 1628200 -395.02769 -395.02769 0.0007447309 0.0018607618 0.00032752518 4.5905761e-05 -395.02769 0 1628300 -395.02769 -395.02769 -2.8849557e-05 -0.00039117462 -9.2687573e-05 0.00039731352 -395.02769 0 1628400 -395.02769 -395.02769 -5.6640212e-07 -1.0638756e-06 6.3217271e-07 -1.2675035e-06 -395.02769 0 1628500 -395.02769 -395.02769 -6.357391e-08 1.4159338e-07 -2.9403413e-07 -3.8280986e-08 -395.02769 0 1628600 -395.02769 -395.02769 6.2793181e-09 8.6929597e-10 1.1518789e-08 6.4498691e-09 -395.02769 0 1628700 -395.02769 -395.02769 -5.4277935e-09 -1.0039492e-08 -6.7342046e-09 4.9031628e-10 -395.02769 0 1628800 -395.02769 -395.02769 -2.0656174e-09 1.4433468e-09 -1.4336548e-09 -6.2065442e-09 -395.02769 0 1628801 -395.02769 -395.02769 -1.4260168e-09 -1.1606103e-09 -1.9125757e-09 -1.2048644e-09 -395.02769 0 Loop time of 1.80273 on 1 procs for 1611 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.026610965 -395.027691969 -395.027691969 Force two-norm initial, final = 0.365809 3.22362e-12 Force max component initial, final = 0.330819 2.29868e-12 Final line search alpha, max atom move = 1 2.29868e-12 Iterations, force evaluations = 1611 3222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.583 | 1.583 | 1.583 | 0.0 | 87.81 Neigh | 0.017146 | 0.017146 | 0.017146 | 0.0 | 0.95 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 2.39 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.02 Modify | 0.0016336 | 0.0016336 | 0.0016336 | 0.0 | 0.09 Other | | 0.1574 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1628801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628801 -394.98222 -394.98222 53.031263 28.931621 -91.87098 222.03315 -394.98222 0 1628900 -394.98286 -394.98286 -0.30939377 -6.6696028 4.1856747 1.5557468 -394.98286 0 1629000 -394.98287 -394.98287 -0.082383914 -0.058692811 -0.088551757 -0.099907174 -394.98287 0 1629100 -394.98287 -394.98287 -0.21117814 -0.11947355 -0.37240668 -0.14165418 -394.98287 0 1629200 -394.98287 -394.98287 0.049036906 -0.090637836 0.037852799 0.19989575 -394.98287 0 1629300 -394.98287 -394.98287 -0.0014661901 -0.0139424 0.0041469211 0.0053969088 -394.98287 0 1629323 -394.98287 -394.98287 0.0014962814 0.0015897553 -0.0041790305 0.0070781193 -394.98287 0 Loop time of 0.617503 on 1 procs for 522 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.98222133 -394.98286615 -394.98286615 Force two-norm initial, final = 0.299175 1.24408e-05 Force max component initial, final = 0.266801 8.50405e-06 Final line search alpha, max atom move = 1 8.50405e-06 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51327 | 0.51327 | 0.51327 | 0.0 | 83.12 Neigh | 0.035455 | 0.035455 | 0.035455 | 0.0 | 5.74 Comm | 0.020754 | 0.020754 | 0.020754 | 0.0 | 3.36 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.09 Other | | 0.04738 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1629323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629323 -394.94023 -394.94023 63.171582 38.61354 -58.68208 209.58328 -394.94023 0 1629400 -394.94072 -394.94072 2.0133171 -25.349378 9.8866116 21.502718 -394.94072 0 1629500 -394.94074 -394.94074 0.46401519 0.77123635 0.60380613 0.017003076 -394.94074 0 1629600 -394.94074 -394.94074 0.48425553 1.3969764 -0.40374679 0.45953699 -394.94074 0 1629700 -394.94074 -394.94074 0.42729752 0.33228126 0.49951364 0.45009764 -394.94074 0 1629800 -394.94074 -394.94074 0.25538421 0.18633399 0.28099069 0.29882794 -394.94074 0 1629900 -394.94074 -394.94074 0.0092458673 0.004117543 -0.025995801 0.04961586 -394.94074 0 1630000 -394.94074 -394.94074 0.0070434677 -0.0088330404 0.016483172 0.013480272 -394.94074 0 1630100 -394.94074 -394.94074 0.0012161828 0.0011220947 0.0013435769 0.0011828769 -394.94074 0 1630200 -394.94074 -394.94074 1.1502973e-07 8.4806505e-07 -2.8137572e-06 2.3107813e-06 -394.94074 0 1630300 -394.94074 -394.94074 -1.3389069e-08 -3.2423488e-08 -1.3720218e-08 5.9764976e-09 -394.94074 0 1630400 -394.94074 -394.94074 -2.5074873e-09 -3.2200643e-09 -3.2566601e-09 -1.0457376e-09 -394.94074 0 1630500 -394.94074 -394.94074 1.860352e-09 3.531115e-09 -1.0398424e-09 3.0897834e-09 -394.94074 0 1630586 -394.94074 -394.94074 3.0704406e-10 -4.2296446e-10 5.009421e-11 1.2940024e-09 -394.94074 0 Loop time of 1.45429 on 1 procs for 1263 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.940228842 -394.940739224 -394.940739224 Force two-norm initial, final = 0.272038 1.83043e-12 Force max component initial, final = 0.251863 1.55489e-12 Final line search alpha, max atom move = 1 1.55489e-12 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2543 | 1.2543 | 1.2543 | 0.0 | 86.25 Neigh | 0.036874 | 0.036874 | 0.036874 | 0.0 | 2.54 Comm | 0.035291 | 0.035291 | 0.035291 | 0.0 | 2.43 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.02 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.08 Other | | 0.1264 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 64 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 : 1630586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630586 -394.90541 -394.90541 74.456591 45.509679 -26.992946 204.85304 -394.90541 0 1630600 -394.90573 -394.90573 8.2654487 8.3966681 8.6954 7.704278 -394.90573 0 1630700 -394.90582 -394.90582 -0.97491483 3.5998731 -3.3661028 -3.1585149 -394.90582 0 1630800 -394.90582 -394.90582 0.40585906 0.5836745 0.375514 0.25838867 -394.90582 0 1630900 -394.90582 -394.90582 -0.10990375 -0.11128137 -0.22134684 0.0029169812 -394.90582 0 1631000 -394.90582 -394.90582 0.049582781 0.076100287 0.059591862 0.013056193 -394.90582 0 1631100 -394.90582 -394.90582 0.00039329383 -0.004465598 0.0052145859 0.00043089366 -394.90582 0 1631200 -394.90582 -394.90582 -6.2924663e-06 -2.5483707e-05 -6.9857321e-06 1.359204e-05 -394.90582 0 1631259 -394.90582 -394.90582 -6.7542951e-06 -6.0873265e-06 -6.5202963e-06 -7.6552624e-06 -394.90582 0 Loop time of 0.803194 on 1 procs for 673 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.905414257 -394.905823944 -394.905823944 Force two-norm initial, final = 0.258681 1.41496e-08 Force max component initial, final = 0.246204 9.19987e-09 Final line search alpha, max atom move = 1 9.19987e-09 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68938 | 0.68938 | 0.68938 | 0.0 | 85.83 Neigh | 0.024606 | 0.024606 | 0.024606 | 0.0 | 3.06 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 2.49 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.09 Other | | 0.06829 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1631259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631259 -394.88164 -394.88164 77.719502 44.538217 -2.2421645 190.86245 -394.88164 0 1631300 -394.88188 -394.88188 -0.016580593 -10.551812 3.2085899 7.2934804 -394.88188 0 1631400 -394.88191 -394.88191 0.73743142 1.8750383 -1.731903 2.069159 -394.88191 0 1631500 -394.88191 -394.88191 -0.13520709 -0.071191139 -0.38524131 0.050811179 -394.88191 0 1631600 -394.88191 -394.88191 0.10211056 0.078790841 0.14931019 0.078230668 -394.88191 0 1631700 -394.88191 -394.88191 -0.026993238 -0.029412217 -0.010529312 -0.041038185 -394.88191 0 1631800 -394.88191 -394.88191 -0.014101614 -0.017472019 -0.00055825399 -0.024274569 -394.88191 0 1631900 -394.88191 -394.88191 -0.0060779 0.00067049079 -0.00032413471 -0.018580056 -394.88191 0 1632000 -394.88191 -394.88191 0.00014082314 -0.0031853253 0.0030752744 0.00053252032 -394.88191 0 1632002 -394.88191 -394.88191 0.0092509191 0.011175195 0.013172138 0.0034054237 -394.88191 0 Loop time of 0.853243 on 1 procs for 743 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.88163548 -394.881914549 -394.881914549 Force two-norm initial, final = 0.23794 2.13956e-05 Force max component initial, final = 0.229418 1.58365e-05 Final line search alpha, max atom move = 1 1.58365e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74107 | 0.74107 | 0.74107 | 0.0 | 86.85 Neigh | 0.025739 | 0.025739 | 0.025739 | 0.0 | 3.02 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 2.53 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.09 Other | | 0.06389 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1632002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632002 -394.87114 -394.87114 69.686059 31.927337 20.028642 157.1022 -394.87114 0 1632100 -394.87128 -394.87128 -0.91611195 -0.58285225 0.24684475 -2.4123283 -394.87128 0 1632200 -394.87128 -394.87128 0.15408028 0.035947422 0.28686898 0.13942443 -394.87128 0 1632300 -394.87128 -394.87128 0.034921091 0.0069066462 0.081314453 0.016542174 -394.87128 0 1632400 -394.87128 -394.87128 0.045458099 0.031831469 0.09870398 0.0058388489 -394.87128 0 1632500 -394.87128 -394.87128 0.0020948788 0.002098987 0.0017993587 0.0023862906 -394.87128 0 1632538 -394.87128 -394.87128 -0.0033904268 -0.0049751688 -0.0013229344 -0.0038731772 -394.87128 0 Loop time of 0.625434 on 1 procs for 536 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.871138862 -394.871278705 -394.871278705 Force two-norm initial, final = 0.195158 7.82576e-06 Force max component initial, final = 0.188862 5.9816e-06 Final line search alpha, max atom move = 1 5.9816e-06 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53152 | 0.53152 | 0.53152 | 0.0 | 84.98 Neigh | 0.027496 | 0.027496 | 0.027496 | 0.0 | 4.40 Comm | 0.015101 | 0.015101 | 0.015101 | 0.0 | 2.41 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.02 Modify | 0.0062833 | 0.0062833 | 0.0062833 | 0.0 | 1.00 Other | | 0.04494 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 38 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 : 1632538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632538 -394.87412 -394.87412 47.543704 2.9593074 41.239079 98.432726 -394.87412 0 1632600 -394.87418 -394.87418 3.8722945 0.83895321 7.9463918 2.8315385 -394.87418 0 1632700 -394.87418 -394.87418 -0.080133798 -0.085736506 0.010147928 -0.16481282 -394.87418 0 1632800 -394.87418 -394.87418 -0.16190454 -0.23821778 -0.15016496 -0.09733087 -394.87418 0 1632900 -394.87418 -394.87418 0.081933585 0.052326362 0.086786238 0.10668816 -394.87418 0 1633000 -394.87418 -394.87418 0.22524957 0.099873634 0.31444372 0.26143136 -394.87418 0 1633100 -394.87418 -394.87418 0.015981117 0.025989113 -0.010839023 0.032793261 -394.87418 0 1633200 -394.87418 -394.87418 -0.022242295 -0.042993735 -0.016869967 -0.0068631834 -394.87418 0 1633300 -394.87418 -394.87418 0.0030287591 0.0016939549 0.0030110134 0.0043813091 -394.87418 0 1633400 -394.87418 -394.87418 -9.7670177e-05 0.00048578229 0.00039614163 -0.0011749344 -394.87418 0 1633500 -394.87418 -394.87418 -2.1535764e-05 -1.3115723e-05 -0.00012599472 7.4503148e-05 -394.87418 0 1633600 -394.87418 -394.87418 -3.3650903e-06 3.4071734e-06 -1.6784798e-07 -1.3334596e-05 -394.87418 0 1633700 -394.87418 -394.87418 1.1838968e-08 3.2465034e-08 1.3932642e-08 -1.0880773e-08 -394.87418 0 1633800 -394.87418 -394.87418 3.9567456e-09 3.5617516e-09 3.5416615e-09 4.7668238e-09 -394.87418 0 1633900 -394.87418 -394.87418 1.8364695e-09 8.5351804e-10 1.5377875e-09 3.1181028e-09 -394.87418 0 1633944 -394.87418 -394.87418 -3.7288192e-09 -2.0931439e-10 -2.564197e-09 -8.4129463e-09 -394.87418 0 Loop time of 1.53549 on 1 procs for 1406 steps with 116 atoms 94.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.874116402 -394.874178367 -394.874178367 Force two-norm initial, final = 0.129872 1.06275e-11 Force max component initial, final = 0.118345 1.01145e-11 Final line search alpha, max atom move = 1 1.01145e-11 Iterations, force evaluations = 1406 2812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3452 | 1.3452 | 1.3452 | 0.0 | 87.61 Neigh | 0.015552 | 0.015552 | 0.015552 | 0.0 | 1.01 Comm | 0.038556 | 0.038556 | 0.038556 | 0.0 | 2.51 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0014248 | 0.0014248 | 0.0014248 | 0.0 | 0.09 Other | | 0.1344 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 35 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 : 1633944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633944 -394.88893 -394.88893 20.002249 -31.032765 62.809848 28.229666 -394.88893 0 1634000 -394.88904 -394.88904 0.2610914 0.41583652 0.31505984 0.052377847 -394.88904 0 1634100 -394.88904 -394.88904 0.1905262 -0.28756409 0.18934105 0.66980163 -394.88904 0 1634200 -394.88904 -394.88904 0.16112529 0.2882036 0.27971057 -0.08453831 -394.88904 0 1634300 -394.88904 -394.88904 0.0010325296 0.0070832533 -0.0062267795 0.0022411151 -394.88904 0 1634400 -394.88904 -394.88904 -0.0009681176 -0.00029642299 -0.0014575018 -0.0011504281 -394.88904 0 1634500 -394.88904 -394.88904 0.00015793651 0.0018134573 -0.0011059759 -0.00023367187 -394.88904 0 1634600 -394.88904 -394.88904 0.00018640118 0.0023454564 -0.0010843757 -0.00070187713 -394.88904 0 1634700 -394.88904 -394.88904 0.00016706806 0.0001100895 0.0001939236 0.00019719108 -394.88904 0 1634800 -394.88904 -394.88904 1.2396691e-08 -5.8797255e-09 8.6665347e-10 4.2203146e-08 -394.88904 0 1634876 -394.88904 -394.88904 1.2090101e-08 1.377999e-08 -2.6648296e-08 4.913861e-08 -394.88904 0 Loop time of 0.934589 on 1 procs for 932 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 = -394.888931054 -394.889039124 -394.889039124 Force two-norm initial, final = 0.0972591 6.95175e-11 Force max component initial, final = 0.0755203 5.90816e-11 Final line search alpha, max atom move = 1 5.90816e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82539 | 0.82539 | 0.82539 | 0.0 | 88.32 Neigh | 0.0029368 | 0.0029368 | 0.0029368 | 0.0 | 0.31 Comm | 0.024789 | 0.024789 | 0.024789 | 0.0 | 2.65 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.10 Other | | 0.08037 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634876 -394.91277 -394.91277 2.0270362 -48.907732 89.451361 -34.46252 -394.91277 0 1634900 -394.913 -394.913 4.9089925 8.8457722 2.3606198 3.5205854 -394.913 0 1635000 -394.91301 -394.91301 0.43609062 -0.5995522 1.5686284 0.33919567 -394.91301 0 1635100 -394.91301 -394.91301 0.25465187 0.062827175 0.36714269 0.33398574 -394.91301 0 1635200 -394.91301 -394.91301 0.12823715 0.3556622 -0.153047 0.18209624 -394.91301 0 1635300 -394.91301 -394.91301 0.15498274 0.34600387 0.044634728 0.074309608 -394.91301 0 1635400 -394.91301 -394.91301 0.013804882 -0.004003799 0.013428831 0.031989615 -394.91301 0 1635500 -394.91301 -394.91301 0.00097853049 0.0013171595 0.00089042416 0.00072800779 -394.91301 0 1635600 -394.91301 -394.91301 -9.3662945e-06 2.0481436e-05 1.4234997e-05 -6.2815317e-05 -394.91301 0 1635700 -394.91301 -394.91301 4.1536341e-06 3.4211159e-06 4.9674891e-06 4.0722974e-06 -394.91301 0 1635800 -394.91301 -394.91301 -2.380958e-08 -6.0060867e-08 -3.1499128e-08 2.0131255e-08 -394.91301 0 1635900 -394.91301 -394.91301 -9.2407036e-10 -5.0010126e-09 -1.9057041e-09 4.1345057e-09 -394.91301 0 1635963 -394.91301 -394.91301 4.9812418e-10 7.7806368e-10 1.5618222e-09 -8.4551334e-10 -394.91301 0 Loop time of 1.08973 on 1 procs for 1087 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.912769265 -394.913010097 -394.913010097 Force two-norm initial, final = 0.138205 2.5259e-12 Force max component initial, final = 0.107554 1.87755e-12 Final line search alpha, max atom move = 1 1.87755e-12 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95556 | 0.95556 | 0.95556 | 0.0 | 87.69 Neigh | 0.010519 | 0.010519 | 0.010519 | 0.0 | 0.97 Comm | 0.029173 | 0.029173 | 0.029173 | 0.0 | 2.68 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.02 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.10 Other | | 0.09316 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1635963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635963 -394.94212 -394.94212 -7.0626793 -47.003951 117.62639 -91.810474 -394.94212 0 1636000 -394.94253 -394.94253 5.6579345 28.080778 3.2581911 -14.365165 -394.94253 0 1636100 -394.94255 -394.94255 -4.408042 -4.1305407 -4.1732249 -4.9203605 -394.94255 0 1636200 -394.94255 -394.94255 0.43817718 0.6198293 0.39227037 0.30243187 -394.94255 0 1636300 -394.94255 -394.94255 0.40522467 0.70084913 0.30120113 0.21362375 -394.94255 0 1636400 -394.94255 -394.94255 0.028366087 0.04790825 -0.012756975 0.049946987 -394.94255 0 1636500 -394.94255 -394.94255 0.038214849 0.067262295 0.021208202 0.026174051 -394.94255 0 1636600 -394.94255 -394.94255 0.0037139235 0.003229847 0.002377727 0.0055341967 -394.94255 0 1636700 -394.94255 -394.94255 -0.00024878032 -0.0061173187 0.0025412795 0.0028296983 -394.94255 0 1636800 -394.94255 -394.94255 8.6348826e-06 2.8686456e-06 1.986852e-05 3.1674821e-06 -394.94255 0 1636900 -394.94255 -394.94255 -6.6037349e-09 -7.4589086e-09 8.7562539e-09 -2.110855e-08 -394.94255 0 1637000 -394.94255 -394.94255 3.3117716e-10 -1.2255051e-09 -2.1011957e-09 4.3202322e-09 -394.94255 0 1637049 -394.94255 -394.94255 1.2375469e-09 2.6255784e-09 3.5969544e-09 -2.509892e-09 -394.94255 0 Loop time of 1.08061 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 = -394.942118695 -394.942546683 -394.942546683 Force two-norm initial, final = 0.197447 6.23518e-12 Force max component initial, final = 0.141426 4.32364e-12 Final line search alpha, max atom move = 1 4.32364e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93552 | 0.93552 | 0.93552 | 0.0 | 86.57 Neigh | 0.023428 | 0.023428 | 0.023428 | 0.0 | 2.17 Comm | 0.029336 | 0.029336 | 0.029336 | 0.0 | 2.71 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.10 Other | | 0.091 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1637049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637049 -394.97413 -394.97413 -34.936594 -49.825274 117.25791 -172.24241 -394.97413 0 1637100 -394.97497 -394.97497 -10.380128 -5.1022673 -28.526832 2.4887155 -394.97497 0 1637200 -394.97502 -394.97502 -4.942512 -5.7413501 -7.4612825 -1.6249033 -394.97502 0 1637300 -394.97502 -394.97502 -0.84951479 -0.30408489 -1.2936661 -0.95079335 -394.97502 0 1637400 -394.97502 -394.97502 -0.11032146 -0.4216899 -0.066263414 0.15698895 -394.97502 0 1637500 -394.97502 -394.97502 0.0061894191 0.022542139 0.034344869 -0.03831875 -394.97502 0 1637600 -394.97502 -394.97502 -6.980571e-06 0.00013252197 0.00019880885 -0.00035227253 -394.97502 0 1637700 -394.97502 -394.97502 -5.4801512e-06 -2.2752712e-05 -1.6182802e-05 2.2495061e-05 -394.97502 0 1637800 -394.97502 -394.97502 3.4008691e-08 -4.2616841e-07 -1.8959146e-07 7.1778594e-07 -394.97502 0 1637900 -394.97502 -394.97502 -9.8344753e-09 -1.3890871e-08 -1.0505815e-08 -5.1067399e-09 -394.97502 0 1637932 -394.97502 -394.97502 2.1248794e-09 -1.8936023e-09 7.2941534e-09 9.7408701e-10 -394.97502 0 Loop time of 0.938823 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 = -394.974127882 -394.975019117 -394.975019117 Force two-norm initial, final = 0.269392 9.96304e-12 Force max component initial, final = 0.20708 8.76642e-12 Final line search alpha, max atom move = 1 8.76642e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79629 | 0.79629 | 0.79629 | 0.0 | 84.82 Neigh | 0.035943 | 0.035943 | 0.035943 | 0.0 | 3.83 Comm | 0.026331 | 0.026331 | 0.026331 | 0.0 | 2.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.11 Other | | 0.07909 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1637932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637932 -395.00879 -395.00879 -92.306263 -67.994167 82.303124 -291.22775 -395.00879 0 1638000 -395.01072 -395.01072 -8.8060651 0.013207632 -5.8010163 -20.630387 -395.01072 0 1638100 -395.01078 -395.01078 -0.8216506 2.3928522 -1.5665319 -3.2912721 -395.01078 0 1638200 -395.01078 -395.01078 -0.49754965 -0.20776674 -0.62031387 -0.66456835 -395.01078 0 1638300 -395.01078 -395.01078 -0.299289 -0.14403774 -0.51055252 -0.24327676 -395.01078 0 1638400 -395.01078 -395.01078 -0.0070746549 -0.0022427884 -0.026458081 0.0074769051 -395.01078 0 1638500 -395.01078 -395.01078 -0.015429724 -0.028924143 -0.015885339 -0.0014796906 -395.01078 0 1638600 -395.01078 -395.01078 -0.01452204 -0.0103863 -0.0048709978 -0.028308822 -395.01078 0 1638700 -395.01078 -395.01078 -0.0017258133 -0.0044670116 -0.0066176689 0.0059072405 -395.01078 0 1638800 -395.01078 -395.01078 -0.00077054646 0.003739131 -0.001674154 -0.0043766164 -395.01078 0 1638900 -395.01078 -395.01078 -0.00012272154 -0.00011172122 -2.89986e-05 -0.0002274448 -395.01078 0 1638924 -395.01078 -395.01078 -0.00042136633 -0.0016698067 -0.00072265384 0.0011283615 -395.01078 0 Loop time of 1.00578 on 1 procs for 992 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 = -395.008794658 -395.010778519 -395.010778519 Force two-norm initial, final = 0.389002 2.62031e-06 Force max component initial, final = 0.350087 2.0069e-06 Final line search alpha, max atom move = 1 2.0069e-06 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86503 | 0.86503 | 0.86503 | 0.0 | 86.01 Neigh | 0.024516 | 0.024516 | 0.024516 | 0.0 | 2.44 Comm | 0.028149 | 0.028149 | 0.028149 | 0.0 | 2.80 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.10 Other | | 0.08685 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1638924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638924 -395.04638 -395.04638 -94.171736 -23.627007 30.29041 -289.17861 -395.04638 0 1639000 -395.04792 -395.04792 2.8630937 -15.590801 8.7104128 15.469669 -395.04792 0 1639100 -395.04798 -395.04798 0.03431908 0.33921959 -0.16836516 -0.067897193 -395.04798 0 1639200 -395.04798 -395.04798 0.041731892 0.65216173 0.18894719 -0.71591325 -395.04798 0 1639300 -395.04798 -395.04798 -0.061191507 -0.049024647 -0.04703548 -0.087514394 -395.04798 0 1639400 -395.04798 -395.04798 -0.011395809 -0.025280294 -0.02589063 0.016983496 -395.04798 0 1639500 -395.04798 -395.04798 -0.015322543 0.0078551013 -0.022791068 -0.031031663 -395.04798 0 1639600 -395.04798 -395.04798 -0.01043946 -0.011986071 0.010553024 -0.029885334 -395.04798 0 1639700 -395.04798 -395.04798 0.00011375874 0.00011813533 -4.8139014e-06 0.0002279548 -395.04798 0 1639800 -395.04798 -395.04798 1.428437e-05 2.1730047e-05 1.7949327e-05 3.1737375e-06 -395.04798 0 1639900 -395.04798 -395.04798 6.0762263e-06 7.2626068e-06 5.7737769e-06 5.1922952e-06 -395.04798 0 1640000 -395.04798 -395.04798 1.7259078e-09 4.7745507e-07 -7.7034848e-07 2.9807113e-07 -395.04798 0 1640100 -395.04798 -395.04798 7.3620079e-09 6.8682558e-09 6.2347258e-09 8.9830423e-09 -395.04798 0 1640200 -395.04798 -395.04798 -4.5703893e-09 -4.5196916e-09 -3.6331276e-09 -5.5583486e-09 -395.04798 0 1640212 -395.04798 -395.04798 6.1139652e-10 -1.103412e-09 1.5139355e-09 1.4236661e-09 -395.04798 0 Loop time of 1.2809 on 1 procs for 1288 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 = -395.046380721 -395.047978887 -395.047978887 Force two-norm initial, final = 0.365579 3.12891e-12 Force max component initial, final = 0.347539 1.8189e-12 Final line search alpha, max atom move = 1 1.8189e-12 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0932 | 1.0932 | 1.0932 | 0.0 | 85.35 Neigh | 0.04145 | 0.04145 | 0.04145 | 0.0 | 3.24 Comm | 0.036204 | 0.036204 | 0.036204 | 0.0 | 2.83 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.10 Other | | 0.1085 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 1640212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640212 -395.07844 -395.07844 -55.856255 62.169759 -19.064891 -210.67363 -395.07844 0 1640300 -395.0792 -395.0792 16.173189 19.963321 17.04151 11.514735 -395.0792 0 1640400 -395.07921 -395.07921 -0.73923378 -1.6372344 -0.24120224 -0.33926472 -395.07921 0 1640500 -395.07921 -395.07921 -0.28509315 -0.0033230653 -0.29419596 -0.55776044 -395.07921 0 1640600 -395.07922 -395.07922 -0.11633712 -0.053981311 0.00079860589 -0.29582867 -395.07922 0 1640700 -395.07922 -395.07922 -0.12234138 -0.013072037 -0.094461093 -0.25949101 -395.07922 0 1640800 -395.07922 -395.07922 -0.11663735 0.10491369 -0.27142714 -0.18339859 -395.07922 0 1640900 -395.07922 -395.07922 -0.084760555 0.023739279 -0.13766909 -0.14035186 -395.07922 0 1641000 -395.07922 -395.07922 -0.010932657 0.0065247969 -0.01596412 -0.02335865 -395.07922 0 1641030 -395.07922 -395.07922 -0.032715168 -0.018118342 -0.05473443 -0.025292733 -395.07922 0 Loop time of 0.845193 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.07844064 -395.079215247 -395.079215247 Force two-norm initial, final = 0.274444 7.8411e-05 Force max component initial, final = 0.253137 6.57596e-05 Final line search alpha, max atom move = 1 6.57596e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70875 | 0.70875 | 0.70875 | 0.0 | 83.86 Neigh | 0.040464 | 0.040464 | 0.040464 | 0.0 | 4.79 Comm | 0.0242 | 0.0242 | 0.0242 | 0.0 | 2.86 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00081444 | 0.00081444 | 0.00081444 | 0.0 | 0.10 Other | | 0.07079 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 83 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641030 -395.09938 -395.09938 -4.989598 178.88519 -49.917054 -143.93693 -395.09938 0 1641100 -395.09975 -395.09975 -2.6457371 -4.724467 -2.387382 -0.82536215 -395.09975 0 1641200 -395.09976 -395.09976 -0.57437443 -0.73049033 -0.2971295 -0.69550345 -395.09976 0 1641300 -395.09976 -395.09976 0.16473111 0.51534286 0.1025284 -0.12367794 -395.09976 0 1641400 -395.09976 -395.09976 -0.46435266 -0.8979034 -0.29116496 -0.20398963 -395.09976 0 1641500 -395.09976 -395.09976 0.00046448965 0.031579048 0.014101821 -0.0442874 -395.09976 0 1641566 -395.09976 -395.09976 -0.0090375542 -0.013847132 0.003930656 -0.017196186 -395.09976 0 Loop time of 0.554041 on 1 procs for 536 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 = -395.099376397 -395.099757606 -395.099757606 Force two-norm initial, final = 0.285805 2.73469e-05 Force max component initial, final = 0.214912 2.0663e-05 Final line search alpha, max atom move = 1 2.0663e-05 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46327 | 0.46327 | 0.46327 | 0.0 | 83.62 Neigh | 0.028099 | 0.028099 | 0.028099 | 0.0 | 5.07 Comm | 0.016072 | 0.016072 | 0.016072 | 0.0 | 2.90 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.02 Modify | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.10 Other | | 0.04597 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 1641566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641566 -395.10926 -395.10926 31.083111 230.61514 -52.847543 -84.518269 -395.10926 0 1641600 -395.10941 -395.10941 1.0790619 -6.1321352 7.9394108 1.4299102 -395.10941 0 1641700 -395.10942 -395.10942 0.4446407 -0.88975432 1.0001326 1.2235438 -395.10942 0 1641800 -395.10942 -395.10942 -0.088550111 -0.33632191 0.20577767 -0.1351061 -395.10942 0 1641900 -395.10942 -395.10942 0.34555759 0.39832617 0.49176736 0.14657923 -395.10942 0 1642000 -395.10942 -395.10942 0.00037273344 0.0035886282 0.00016942696 -0.0026398548 -395.10942 0 1642100 -395.10942 -395.10942 -0.0052583707 -0.0037426887 -0.008698369 -0.0033340544 -395.10942 0 1642200 -395.10942 -395.10942 2.1017992e-05 -0.00011456395 9.7888353e-05 7.9729571e-05 -395.10942 0 1642300 -395.10942 -395.10942 3.8502345e-05 6.8312684e-05 0.00014630608 -9.9111725e-05 -395.10942 0 1642400 -395.10942 -395.10942 5.9287225e-08 4.4732292e-08 6.9679838e-08 6.3449546e-08 -395.10942 0 1642500 -395.10942 -395.10942 -5.4848905e-10 -1.1831439e-09 -6.1040914e-10 1.4808588e-10 -395.10942 0 1642600 -395.10942 -395.10942 1.1890956e-09 1.2306083e-09 9.6885041e-10 1.367828e-09 -395.10942 0 1642608 -395.10942 -395.10942 2.0121937e-09 2.6512824e-09 1.6514083e-09 1.7338905e-09 -395.10942 0 Loop time of 1.04019 on 1 procs for 1042 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.109262542 -395.109420215 -395.109420215 Force two-norm initial, final = 0.30254 4.4498e-12 Force max component initial, final = 0.277044 3.18393e-12 Final line search alpha, max atom move = 1 3.18393e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90574 | 0.90574 | 0.90574 | 0.0 | 87.07 Neigh | 0.012099 | 0.012099 | 0.012099 | 0.0 | 1.16 Comm | 0.028633 | 0.028633 | 0.028633 | 0.0 | 2.75 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.11 Other | | 0.09239 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 26 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 : 1642608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642608 -395.11209 -395.11209 28.852603 170.59314 -48.11658 -35.918755 -395.11209 0 1642700 -395.11213 -395.11213 -1.0524371 -0.89494423 -1.6708924 -0.59147455 -395.11213 0 1642800 -395.11213 -395.11213 0.29557943 0.42580239 0.21567868 0.24525722 -395.11213 0 1642900 -395.11213 -395.11213 0.091952295 0.14445923 0.11253592 0.018861729 -395.11213 0 1643000 -395.11213 -395.11213 0.00041595264 -0.0029498528 -0.0033953758 0.0075930865 -395.11213 0 1643100 -395.11213 -395.11213 -2.0090587e-05 -1.7988196e-05 -2.2268024e-05 -2.001554e-05 -395.11213 0 1643132 -395.11213 -395.11213 -6.291472e-06 -2.3442191e-05 -1.9373403e-05 2.3941178e-05 -395.11213 0 Loop time of 0.498036 on 1 procs for 524 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 = -395.112086253 -395.112130442 -395.112130442 Force two-norm initial, final = 0.217365 4.67589e-08 Force max component initial, final = 0.204939 2.87651e-08 Final line search alpha, max atom move = 1 2.87651e-08 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4355 | 0.4355 | 0.4355 | 0.0 | 87.44 Neigh | 0.0051944 | 0.0051944 | 0.0051944 | 0.0 | 1.04 Comm | 0.013676 | 0.013676 | 0.013676 | 0.0 | 2.75 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.02 Modify | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.10 Other | | 0.04306 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 1643132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643132 -395.11098 -395.11098 17.938242 79.128726 -42.160112 16.846112 -395.11098 0 1643200 -395.11104 -395.11104 -3.7201201 -4.4983543 -3.4029605 -3.2590455 -395.11104 0 1643300 -395.11104 -395.11104 0.030096512 0.0091140572 0.016750257 0.064425224 -395.11104 0 1643400 -395.11104 -395.11104 0.0071883047 0.16943095 -0.0037093794 -0.14415666 -395.11104 0 1643500 -395.11104 -395.11104 0.030118475 -0.030358223 0.077329626 0.043384022 -395.11104 0 1643600 -395.11104 -395.11104 0.0016312554 0.0031165203 0.002344331 -0.00056708515 -395.11104 0 1643700 -395.11104 -395.11104 0.0090311171 0.0058482485 0.016200641 0.0050444619 -395.11104 0 1643800 -395.11104 -395.11104 0.0025620898 -0.0034862172 0.005558984 0.0056135027 -395.11104 0 1643900 -395.11104 -395.11104 -5.2451192e-05 -4.9761156e-05 -3.7182949e-05 -7.0409471e-05 -395.11104 0 1644000 -395.11104 -395.11104 -1.9629904e-09 -1.1983227e-09 -1.2216831e-08 7.5261826e-09 -395.11104 0 1644100 -395.11104 -395.11104 -1.1175688e-08 -1.6502892e-08 -1.2847584e-08 -4.1765891e-09 -395.11104 0 1644121 -395.11104 -395.11104 1.1818069e-09 -1.3162414e-09 3.1501725e-09 1.7114895e-09 -395.11104 0 Loop time of 0.950906 on 1 procs for 989 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 = -395.110976384 -395.111039478 -395.111039478 Force two-norm initial, final = 0.111976 8.16046e-12 Force max component initial, final = 0.0950633 3.785e-12 Final line search alpha, max atom move = 1 3.785e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83551 | 0.83551 | 0.83551 | 0.0 | 87.86 Neigh | 0.0047703 | 0.0047703 | 0.0047703 | 0.0 | 0.50 Comm | 0.026199 | 0.026199 | 0.026199 | 0.0 | 2.76 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.0010078 | 0.0010078 | 0.0010078 | 0.0 | 0.11 Other | | 0.08324 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1644121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644121 -395.10555 -395.10555 2.1766577 -19.148544 -33.718076 59.396593 -395.10555 0 1644200 -395.10574 -395.10574 -2.5812086 -4.0170187 -1.7161109 -2.0104963 -395.10574 0 1644300 -395.10574 -395.10574 0.3176237 0.33628239 0.31064269 0.30594604 -395.10574 0 1644400 -395.10574 -395.10574 0.004008813 -0.0089006732 0.0051073072 0.015819805 -395.10574 0 1644500 -395.10574 -395.10574 0.0052465318 0.01312926 -0.0056538435 0.0082641789 -395.10574 0 1644600 -395.10574 -395.10574 0.0031120409 0.0026785206 0.0034039804 0.0032536217 -395.10574 0 1644700 -395.10574 -395.10574 6.8714859e-06 -0.00018859953 0.00020180289 7.4110956e-06 -395.10574 0 1644800 -395.10574 -395.10574 -8.1823182e-09 -1.1658617e-07 9.9994215e-08 -7.9549989e-09 -395.10574 0 1644900 -395.10574 -395.10574 -1.9708738e-07 -2.1421552e-07 -1.8913824e-07 -1.8790838e-07 -395.10574 0 1644961 -395.10574 -395.10574 2.0865257e-09 6.4443245e-10 2.3039016e-09 3.311243e-09 -395.10574 0 Loop time of 0.828272 on 1 procs for 840 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10554952 -395.105740437 -395.105740437 Force two-norm initial, final = 0.0949326 7.98239e-12 Force max component initial, final = 0.0713608 3.978e-12 Final line search alpha, max atom move = 1 3.978e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72783 | 0.72783 | 0.72783 | 0.0 | 87.87 Neigh | 0.0043902 | 0.0043902 | 0.0043902 | 0.0 | 0.53 Comm | 0.022311 | 0.022311 | 0.022311 | 0.0 | 2.69 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.11 Other | | 0.0727 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1644961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644961 -395.09169 -395.09169 -29.882951 -135.26646 -30.828749 76.446357 -395.09169 0 1645000 -395.09197 -395.09197 10.714756 6.596387 12.882995 12.664887 -395.09197 0 1645100 -395.09197 -395.09197 0.23942695 -0.26742417 -0.21191302 1.197618 -395.09197 0 1645200 -395.09197 -395.09197 -0.026278917 -0.11605477 -0.069515148 0.10673317 -395.09197 0 1645300 -395.09197 -395.09197 -0.23304661 -0.23397337 -0.35490873 -0.11025773 -395.09197 0 1645400 -395.09197 -395.09197 -0.025760312 0.00010971095 -0.040354106 -0.03703654 -395.09197 0 1645500 -395.09197 -395.09197 -0.0047074541 -0.012533525 -0.003116147 0.0015273099 -395.09197 0 1645600 -395.09197 -395.09197 -0.00049711411 0.00022823859 -0.00064636238 -0.0010732185 -395.09197 0 1645700 -395.09197 -395.09197 -3.3330351e-06 -3.4629053e-06 -3.1822081e-06 -3.3539921e-06 -395.09197 0 1645800 -395.09197 -395.09197 -1.3304983e-09 -4.7596561e-09 6.1217173e-09 -5.3535561e-09 -395.09197 0 1645900 -395.09197 -395.09197 4.3396127e-10 1.2548132e-09 -4.2817981e-10 4.7525039e-10 -395.09197 0 1646000 -395.09197 -395.09197 2.8870503e-09 2.8901783e-09 2.2871804e-09 3.4837921e-09 -395.09197 0 1646013 -395.09197 -395.09197 1.5043594e-09 1.0766419e-09 1.2701046e-09 2.1663319e-09 -395.09197 0 Loop time of 1.04606 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 = -395.091685665 -395.091974737 -395.091974737 Force two-norm initial, final = 0.197478 3.39523e-12 Force max component initial, final = 0.162519 2.60237e-12 Final line search alpha, max atom move = 1 2.60237e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91356 | 0.91356 | 0.91356 | 0.0 | 87.33 Neigh | 0.011985 | 0.011985 | 0.011985 | 0.0 | 1.15 Comm | 0.02902 | 0.02902 | 0.02902 | 0.0 | 2.77 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.03 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.10 Other | | 0.09011 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1646013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646013 -395.06496 -395.06496 -58.181466 -225.42743 -46.320231 97.203265 -395.06496 0 1646100 -395.06537 -395.06537 -2.2727375 -2.0777713 -4.4239186 -0.31652257 -395.06537 0 1646200 -395.06538 -395.06538 0.41522401 0.79549491 0.24624893 0.20392819 -395.06538 0 1646300 -395.06538 -395.06538 -0.62806682 -0.84435493 -1.0411966 0.0013510411 -395.06538 0 1646400 -395.06538 -395.06538 0.48650946 0.66975729 0.69337421 0.096396887 -395.06538 0 1646500 -395.06538 -395.06538 0.0053598094 -0.0060542092 -0.027116091 0.049249729 -395.06538 0 1646600 -395.06538 -395.06538 -0.019949736 -0.017184689 -0.029395599 -0.013268921 -395.06538 0 1646700 -395.06538 -395.06538 0.0090064697 0.006948666 0.011710216 0.0083605275 -395.06538 0 1646800 -395.06538 -395.06538 -0.00017352816 -0.00026247576 -0.00014787677 -0.00011023196 -395.06538 0 1646900 -395.06538 -395.06538 3.6630678e-07 1.5723049e-06 3.0404081e-06 -3.5137927e-06 -395.06538 0 1647000 -395.06538 -395.06538 -1.4345496e-08 1.8632879e-08 -7.7016066e-08 1.5346698e-08 -395.06538 0 1647007 -395.06538 -395.06538 2.2567859e-09 -1.6500483e-09 5.4796421e-09 2.940764e-09 -395.06538 0 Loop time of 1.00598 on 1 procs for 994 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.064962655 -395.065376976 -395.065376976 Force two-norm initial, final = 0.306598 1.40954e-11 Force max component initial, final = 0.270839 6.5827e-12 Final line search alpha, max atom move = 1 6.5827e-12 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87857 | 0.87857 | 0.87857 | 0.0 | 87.33 Neigh | 0.011677 | 0.011677 | 0.011677 | 0.0 | 1.16 Comm | 0.027789 | 0.027789 | 0.027789 | 0.0 | 2.76 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.10 Other | | 0.08674 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1647007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647007 -395.02585 -395.02585 -4.4491368 -152.45473 -60.427042 199.53436 -395.02585 0 1647100 -395.02685 -395.02685 7.1289006 10.34519 1.9028668 9.1386454 -395.02685 0 1647200 -395.02686 -395.02686 -0.026594505 -0.083292441 0.13043622 -0.1269273 -395.02686 0 1647300 -395.02686 -395.02686 -0.033555607 -0.063959089 0.23605016 -0.27275789 -395.02686 0 1647400 -395.02686 -395.02686 -0.073489032 -0.077448119 -0.057163398 -0.085855577 -395.02686 0 1647500 -395.02686 -395.02686 0.0075615577 0.012499699 0.011947767 -0.0017627925 -395.02686 0 1647600 -395.02686 -395.02686 0.0025808856 0.0070982465 0.030492318 -0.029847908 -395.02686 0 1647700 -395.02686 -395.02686 0.0047873375 0.0038161217 0.007804964 0.0027409269 -395.02686 0 1647800 -395.02686 -395.02686 0.00011560861 0.00014141278 -3.3017445e-05 0.00023843051 -395.02686 0 1647900 -395.02686 -395.02686 -4.8146426e-05 -5.1591167e-05 -4.0788302e-05 -5.2059808e-05 -395.02686 0 1648000 -395.02686 -395.02686 -1.5684548e-07 -2.306686e-07 4.5663016e-08 -2.8553087e-07 -395.02686 0 1648100 -395.02686 -395.02686 2.5879378e-07 1.1739463e-07 2.6321394e-07 3.9577278e-07 -395.02686 0 1648152 -395.02686 -395.02686 3.1834613e-10 1.6166986e-09 7.3997841e-10 -1.4016386e-09 -395.02686 0 Loop time of 1.14146 on 1 procs for 1145 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.025845371 -395.026859323 -395.026859323 Force two-norm initial, final = 0.324865 5.44066e-12 Force max component initial, final = 0.239715 1.94276e-12 Final line search alpha, max atom move = 1 1.94276e-12 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99559 | 0.99559 | 0.99559 | 0.0 | 87.22 Neigh | 0.014912 | 0.014912 | 0.014912 | 0.0 | 1.31 Comm | 0.031649 | 0.031649 | 0.031649 | 0.0 | 2.77 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.02 Modify | 0.0011897 | 0.0011897 | 0.0011897 | 0.0 | 0.10 Other | | 0.09789 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1648152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648152 -395.06524 -395.06524 -32.315401 -41.972076 130.2369 -185.21102 -395.06524 0 1648200 -395.06565 -395.06565 -2.5192709 -8.4000607 0.62869093 0.2135571 -395.06565 0 1648300 -395.06567 -395.06567 -0.71296241 -2.5609699 0.198922 0.22316072 -395.06567 0 1648400 -395.06567 -395.06567 0.18636288 1.4753783 -0.19816146 -0.71812818 -395.06567 0 1648500 -395.06567 -395.06567 -0.23439099 -0.23934094 -0.14999051 -0.31384154 -395.06567 0 1648600 -395.06567 -395.06567 0.009610749 -0.04486398 -0.16159028 0.23528651 -395.06567 0 1648679 -395.06567 -395.06567 0.00040365942 0.0050237863 -0.0057006565 0.0018878485 -395.06567 0 Loop time of 0.55126 on 1 procs for 527 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 = -395.065238278 -395.065674368 -395.065674368 Force two-norm initial, final = 0.281938 1.4825e-05 Force max component initial, final = 0.222515 6.84705e-06 Final line search alpha, max atom move = 1 6.84705e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46166 | 0.46166 | 0.46166 | 0.0 | 83.75 Neigh | 0.027599 | 0.027599 | 0.027599 | 0.0 | 5.01 Comm | 0.015771 | 0.015771 | 0.015771 | 0.0 | 2.86 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.09 Other | | 0.0456 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1648679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648679 -395.02315 -395.02315 66.348396 -36.335163 -67.083635 302.46399 -395.02315 0 1648700 -395.02476 -395.02476 55.620576 64.405808 44.881489 57.574431 -395.02476 0 1648800 -395.02491 -395.02491 12.386934 20.124659 4.1036659 12.932477 -395.02491 0 1648900 -395.02493 -395.02493 0.46309668 0.86940064 1.0471334 -0.52724404 -395.02493 0 1649000 -395.02493 -395.02493 0.56136933 -0.11702197 1.2438747 0.55725528 -395.02493 0 1649100 -395.02493 -395.02493 0.38140432 0.30142512 0.2608115 0.58197634 -395.02493 0 1649200 -395.02493 -395.02493 0.09056526 0.099482888 0.14949107 0.02272182 -395.02493 0 1649300 -395.02493 -395.02493 -0.078557534 -0.017592257 -0.19983922 -0.018241127 -395.02493 0 1649400 -395.02493 -395.02493 0.017909162 -0.0012709198 0.040461664 0.014536741 -395.02493 0 1649500 -395.02493 -395.02493 -0.0017934734 -0.00017195115 0.0014496434 -0.0066581125 -395.02493 0 1649592 -395.02493 -395.02493 -0.0003093766 -0.00051392044 0.0024455907 -0.0028598 -395.02493 0 Loop time of 0.949646 on 1 procs for 913 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.023152012 -395.024932447 -395.024932447 Force two-norm initial, final = 0.39463 7.5783e-06 Force max component initial, final = 0.363363 3.43494e-06 Final line search alpha, max atom move = 1 3.43494e-06 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80672 | 0.80672 | 0.80672 | 0.0 | 84.95 Neigh | 0.036234 | 0.036234 | 0.036234 | 0.0 | 3.82 Comm | 0.026547 | 0.026547 | 0.026547 | 0.0 | 2.80 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00097632 | 0.00097632 | 0.00097632 | 0.0 | 0.10 Other | | 0.079 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 76 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 : 1649592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649592 -394.98082 -394.98082 97.81926 14.347409 -78.474286 357.58466 -394.98082 0 1649600 -394.98248 -394.98248 -15.540146 -2.8811053 -8.9710389 -34.768294 -394.98248 0 1649700 -394.98298 -394.98298 -4.6841655 -1.6761227 -2.5139047 -9.8624689 -394.98298 0 1649800 -394.98298 -394.98298 -0.77409588 -0.87647639 -0.22779468 -1.2180166 -394.98298 0 1649900 -394.98299 -394.98299 0.22986349 0.052402256 0.34863965 0.28854857 -394.98299 0 1650000 -394.98299 -394.98299 -0.14784266 -0.14518445 -0.16680567 -0.13153786 -394.98299 0 1650100 -394.98299 -394.98299 -0.006227191 -0.011400878 -0.01131846 0.0040377646 -394.98299 0 1650200 -394.98299 -394.98299 -0.0075434566 -0.017045865 -0.012265723 0.0066812184 -394.98299 0 1650300 -394.98299 -394.98299 2.2958273e-05 -4.7806633e-05 8.0137669e-05 3.6543784e-05 -394.98299 0 1650350 -394.98299 -394.98299 -0.00017978612 -0.00021935368 -0.00012542803 -0.00019457665 -394.98299 0 Loop time of 0.809461 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 = -394.980817162 -394.98298508 -394.98298508 Force two-norm initial, final = 0.460681 3.83508e-07 Force max component initial, final = 0.429638 2.63608e-07 Final line search alpha, max atom move = 1 2.63608e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67933 | 0.67933 | 0.67933 | 0.0 | 83.92 Neigh | 0.038 | 0.038 | 0.038 | 0.0 | 4.69 Comm | 0.023336 | 0.023336 | 0.023336 | 0.0 | 2.88 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00078082 | 0.00078082 | 0.00078082 | 0.0 | 0.10 Other | | 0.06785 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1650350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650350 -394.93952 -394.93952 79.950266 6.6707487 -69.76453 302.94458 -394.93952 0 1650400 -394.94088 -394.94088 -9.5684862 -11.882238 2.2983232 -19.121544 -394.94088 0 1650500 -394.94094 -394.94094 0.84100944 0.53367053 2.0826553 -0.0932975 -394.94094 0 1650600 -394.94094 -394.94094 0.56095543 -0.17998954 0.92775328 0.93510256 -394.94094 0 1650700 -394.94094 -394.94094 -0.0058509599 -0.23148863 0.041075528 0.17286022 -394.94094 0 1650800 -394.94094 -394.94094 -0.0015087358 -0.013810993 0.0038764449 0.0054083411 -394.94094 0 1650863 -394.94094 -394.94094 -9.4662084e-05 0.00055118151 -0.0018857198 0.001050552 -394.94094 0 Loop time of 0.527412 on 1 procs for 513 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 = -394.939518623 -394.940941691 -394.940941691 Force two-norm initial, final = 0.389408 2.72378e-06 Force max component initial, final = 0.364051 2.26668e-06 Final line search alpha, max atom move = 1 2.26668e-06 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43798 | 0.43798 | 0.43798 | 0.0 | 83.04 Neigh | 0.030787 | 0.030787 | 0.030787 | 0.0 | 5.84 Comm | 0.015337 | 0.015337 | 0.015337 | 0.0 | 2.91 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.02 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.10 Other | | 0.04266 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1650863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650863 -394.89844 -394.89844 86.82666 25.589397 -46.61647 281.50705 -394.89844 0 1650900 -394.89951 -394.89951 2.6983111 4.4179169 -2.2886894 5.9657056 -394.89951 0 1651000 -394.89957 -394.89957 -0.53448858 0.92830724 -0.26866164 -2.2631113 -394.89957 0 1651100 -394.89957 -394.89957 0.56764159 0.004089028 0.93236794 0.76646781 -394.89957 0 1651200 -394.89957 -394.89957 0.37239687 -0.36194736 0.65079573 0.82834225 -394.89957 0 1651300 -394.89957 -394.89957 -0.061230385 0.037466037 -0.24058968 0.01943249 -394.89957 0 1651400 -394.89957 -394.89957 -0.0097598527 -0.0074679989 -0.00098797985 -0.020823579 -394.89957 0 1651500 -394.89957 -394.89957 -0.031813808 -0.056715836 -0.00035483859 -0.038370751 -394.89957 0 1651600 -394.89957 -394.89957 0.0012648995 -0.0013384847 -0.00046273068 0.0055959139 -394.89957 0 1651700 -394.89957 -394.89957 2.9318913e-05 0.00053755228 0.0002119576 -0.00066155315 -394.89957 0 1651800 -394.89957 -394.89957 -7.2098533e-06 -4.4378379e-05 -8.5761968e-06 3.1325016e-05 -394.89957 0 1651900 -394.89957 -394.89957 4.6575528e-07 1.2501688e-06 3.8134183e-07 -2.3424482e-07 -394.89957 0 1651912 -394.89957 -394.89957 1.6920619e-07 -1.317132e-07 1.4182393e-07 4.9750782e-07 -394.89957 0 Loop time of 1.04839 on 1 procs for 1049 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 = -394.898443883 -394.89957258 -394.89957258 Force two-norm initial, final = 0.35719 6.47862e-10 Force max component initial, final = 0.338336 5.97875e-10 Final line search alpha, max atom move = 1 5.97875e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90445 | 0.90445 | 0.90445 | 0.0 | 86.27 Neigh | 0.025995 | 0.025995 | 0.025995 | 0.0 | 2.48 Comm | 0.028666 | 0.028666 | 0.028666 | 0.0 | 2.73 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.02 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.10 Other | | 0.08801 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1651912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651912 -394.86054 -394.86054 99.351483 54.947617 -24.022898 267.12973 -394.86054 0 1652000 -394.86148 -394.86148 -4.0824183 0.82106321 3.316637 -16.384955 -394.86148 0 1652100 -394.86149 -394.86149 1.0165736 1.6216127 0.94806867 0.48003956 -394.86149 0 1652200 -394.86149 -394.86149 0.014094854 -0.094908173 -0.062173341 0.19936608 -394.86149 0 1652300 -394.86149 -394.86149 0.38531359 0.34338605 0.80579781 0.0067569 -394.86149 0 1652400 -394.86149 -394.86149 0.0090351741 -0.0019851888 0.038688178 -0.0095974673 -394.86149 0 1652500 -394.86149 -394.86149 -0.0001704018 0.00030637972 -0.00030972117 -0.00050786394 -394.86149 0 1652600 -394.86149 -394.86149 -2.0140335e-06 -5.9125547e-06 -1.0230095e-06 8.934636e-07 -394.86149 0 1652603 -394.86149 -394.86149 -2.1698645e-08 2.9657888e-07 -6.8680233e-07 3.2512751e-07 -394.86149 0 Loop time of 0.735987 on 1 procs for 691 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 = -394.860542322 -394.861489269 -394.861489269 Force two-norm initial, final = 0.339567 3.02825e-09 Force max component initial, final = 0.321104 8.25802e-10 Final line search alpha, max atom move = 1 8.25802e-10 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62224 | 0.62224 | 0.62224 | 0.0 | 84.54 Neigh | 0.030015 | 0.030015 | 0.030015 | 0.0 | 4.08 Comm | 0.020653 | 0.020653 | 0.020653 | 0.0 | 2.81 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.06219 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1652603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652603 -394.82913 -394.82913 108.08732 79.896145 -5.2599131 249.62573 -394.82913 0 1652700 -394.82987 -394.82987 -1.5535597 -4.997613 -1.5627318 1.8996656 -394.82987 0 1652800 -394.82987 -394.82987 -0.10596818 0.13401784 -0.63840858 0.18648621 -394.82987 0 1652900 -394.82987 -394.82987 0.25258953 0.54643042 -0.13416086 0.34549902 -394.82987 0 1653000 -394.82987 -394.82987 0.0046379166 0.035129269 -0.018310845 -0.0029046749 -394.82987 0 1653073 -394.82987 -394.82987 0.00058187049 0.0011077793 0.0011820147 -0.00054418261 -394.82987 0 Loop time of 0.494459 on 1 procs for 470 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 = -394.829130361 -394.829870905 -394.829870905 Force two-norm initial, final = 0.322732 6.55328e-06 Force max component initial, final = 0.300114 1.48855e-06 Final line search alpha, max atom move = 1 1.48855e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40918 | 0.40918 | 0.40918 | 0.0 | 82.75 Neigh | 0.03089 | 0.03089 | 0.03089 | 0.0 | 6.25 Comm | 0.014364 | 0.014364 | 0.014364 | 0.0 | 2.90 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.09 Other | | 0.03951 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653073 -394.80697 -394.80697 102.91029 82.720587 5.16237 220.84791 -394.80697 0 1653100 -394.80739 -394.80739 12.838756 11.787172 43.874424 -17.145327 -394.80739 0 1653200 -394.80744 -394.80744 0.73648103 1.6515825 0.40450935 0.15335129 -394.80744 0 1653300 -394.80744 -394.80744 0.67264856 -0.090894314 0.48971157 1.6191284 -394.80744 0 1653400 -394.80744 -394.80744 0.64433341 1.1225398 -0.41642632 1.2268868 -394.80744 0 1653500 -394.80744 -394.80744 0.38724043 0.73537907 0.48131866 -0.054976446 -394.80744 0 1653600 -394.80744 -394.80744 0.18330134 0.39175743 0.04238044 0.11576616 -394.80744 0 1653700 -394.80744 -394.80744 -0.045690533 -0.075709768 -0.13205996 0.070698127 -394.80744 0 1653800 -394.80744 -394.80744 -0.00095771692 -0.00068320528 -0.0031008943 0.00091094881 -394.80744 0 1653900 -394.80744 -394.80744 3.0719579e-05 0.00076821158 -0.00054799601 -0.00012805683 -394.80744 0 1654000 -394.80744 -394.80744 3.6975379e-05 -8.8052617e-05 0.00024800297 -4.9024216e-05 -394.80744 0 1654100 -394.80744 -394.80744 9.4399185e-07 3.1951892e-06 1.2406558e-07 -4.8727921e-07 -394.80744 0 1654200 -394.80744 -394.80744 -3.8583902e-07 -5.3895879e-07 -2.1538304e-07 -4.0317524e-07 -394.80744 0 1654300 -394.80744 -394.80744 -2.9718228e-09 -5.4239375e-09 -2.9107391e-09 -5.8079181e-10 -394.80744 0 1654339 -394.80744 -394.80744 -3.5353116e-09 -3.0904135e-09 -1.7829577e-09 -5.7325636e-09 -394.80744 0 Loop time of 1.27987 on 1 procs for 1266 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.806966273 -394.807439523 -394.807439523 Force two-norm initial, final = 0.287982 8.26787e-12 Force max component initial, final = 0.265564 6.89315e-12 Final line search alpha, max atom move = 1 6.89315e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.103 | 1.103 | 1.103 | 0.0 | 86.18 Neigh | 0.033993 | 0.033993 | 0.033993 | 0.0 | 2.66 Comm | 0.034885 | 0.034885 | 0.034885 | 0.0 | 2.73 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.02 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.10 Other | | 0.1064 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1654339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654339 -394.79551 -394.79551 77.723755 55.506419 9.9032135 167.76163 -394.79551 0 1654400 -394.79569 -394.79569 -2.9150048 -6.9091658 -0.61263892 -1.2232097 -394.79569 0 1654500 -394.7957 -394.7957 -1.8348706 -1.1070492 -1.6038833 -2.7936794 -394.7957 0 1654600 -394.7957 -394.7957 -0.32344679 -0.031096838 -0.56425406 -0.37498948 -394.7957 0 1654700 -394.7957 -394.7957 0.001186265 -0.0026692935 0.0033573854 0.002870703 -394.7957 0 1654763 -394.7957 -394.7957 -7.1387121e-05 -0.00059448955 -0.00024342257 0.00062375077 -394.7957 0 Loop time of 0.428485 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 = -394.795507462 -394.79570314 -394.79570314 Force two-norm initial, final = 0.214471 4.13405e-06 Force max component initial, final = 0.201764 1.05453e-06 Final line search alpha, max atom move = 1 1.05453e-06 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3621 | 0.3621 | 0.3621 | 0.0 | 84.51 Neigh | 0.019751 | 0.019751 | 0.019751 | 0.0 | 4.61 Comm | 0.01185 | 0.01185 | 0.01185 | 0.0 | 2.77 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.02 Modify | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.11 Other | | 0.03425 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1654763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654763 -394.79493 -394.79493 37.291787 7.5709321 15.004407 89.300022 -394.79493 0 1654800 -394.79497 -394.79497 2.1452315 2.0459966 2.2582724 2.1314255 -394.79497 0 1654900 -394.79498 -394.79498 1.0543521 0.68398346 0.6099547 1.8691181 -394.79498 0 1655000 -394.79498 -394.79498 0.28279496 0.62912892 -0.098903757 0.31815971 -394.79498 0 1655100 -394.79498 -394.79498 0.060790036 0.12282429 0.013740007 0.04580581 -394.79498 0 1655200 -394.79498 -394.79498 -0.0074932065 -0.013299558 -0.0074906702 -0.0016893918 -394.79498 0 1655300 -394.79498 -394.79498 -0.0048605245 -0.01367098 0.0046435768 -0.0055541705 -394.79498 0 1655400 -394.79498 -394.79498 -0.00079308893 -0.0026286017 0.00016436038 8.4974526e-05 -394.79498 0 1655500 -394.79498 -394.79498 0.00055829703 0.00028268825 0.00034739704 0.0010448058 -394.79498 0 1655525 -394.79498 -394.79498 4.2637644e-06 -8.1884139e-05 5.8527352e-05 3.6148081e-05 -394.79498 0 Loop time of 0.73545 on 1 procs for 762 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 = -394.794928244 -394.794977789 -394.794977789 Force two-norm initial, final = 0.110535 1.61094e-07 Force max component initial, final = 0.107413 9.85003e-08 Final line search alpha, max atom move = 1 9.85003e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64247 | 0.64247 | 0.64247 | 0.0 | 87.36 Neigh | 0.013105 | 0.013105 | 0.013105 | 0.0 | 1.78 Comm | 0.019357 | 0.019357 | 0.019357 | 0.0 | 2.63 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.10 Other | | 0.05966 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 24 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 : 1655525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655525 -394.80467 -394.80467 -5.7168224 -41.364835 21.979261 2.2351066 -394.80467 0 1655600 -394.8048 -394.8048 0.34551217 0.8240263 0.14323772 0.06927249 -394.8048 0 1655700 -394.8048 -394.8048 -0.3024533 -0.51777443 -0.00082079369 -0.38876467 -394.8048 0 1655800 -394.8048 -394.8048 -0.17691464 -0.22188654 -0.52772704 0.21886968 -394.8048 0 1655900 -394.8048 -394.8048 -0.051796399 -0.19208422 -0.18740943 0.22410445 -394.8048 0 1656000 -394.8048 -394.8048 0.098079381 0.12318852 0.11008409 0.060965529 -394.8048 0 1656100 -394.8048 -394.8048 -0.0018091304 -0.003714387 0.0002090541 -0.0019220585 -394.8048 0 1656200 -394.8048 -394.8048 -0.00043815395 -8.4971572e-05 -0.00019601136 -0.0010334789 -394.8048 0 1656300 -394.8048 -394.8048 3.6943437e-07 5.2814528e-06 -6.7435151e-06 2.5703654e-06 -394.8048 0 1656400 -394.8048 -394.8048 -1.4995567e-06 -8.8349701e-07 -1.7981764e-06 -1.8169967e-06 -394.8048 0 1656500 -394.8048 -394.8048 -9.6568607e-09 -1.6091782e-08 1.5495309e-09 -1.4428331e-08 -394.8048 0 1656523 -394.8048 -394.8048 3.613048e-09 5.1362946e-09 4.2901719e-09 1.4126776e-09 -394.8048 0 Loop time of 0.959706 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.804673137 -394.804802686 -394.804802686 Force two-norm initial, final = 0.067555 8.87673e-12 Force max component initial, final = 0.0497574 6.17868e-12 Final line search alpha, max atom move = 1 6.17868e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85182 | 0.85182 | 0.85182 | 0.0 | 88.76 Neigh | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.19 Comm | 0.025041 | 0.025041 | 0.025041 | 0.0 | 2.61 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.11 Other | | 0.07979 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1656523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656523 -394.82381 -394.82381 -33.313582 -62.622142 35.975979 -73.294583 -394.82381 0 1656600 -394.82418 -394.82418 -0.20521411 -0.22108021 -0.25208832 -0.14247379 -394.82418 0 1656700 -394.82418 -394.82418 0.29155175 -0.2284177 0.96049845 0.14257449 -394.82418 0 1656799 -394.82418 -394.82418 -0.039852283 0.013334884 -0.094010384 -0.03888135 -394.82418 0 Loop time of 0.275123 on 1 procs for 276 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 = -394.823809266 -394.824179754 -394.824179754 Force two-norm initial, final = 0.136487 0.000178267 Force max component initial, final = 0.0881621 0.00011306 Final line search alpha, max atom move = 1 0.00011306 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23022 | 0.23022 | 0.23022 | 0.0 | 83.68 Neigh | 0.015203 | 0.015203 | 0.015203 | 0.0 | 5.53 Comm | 0.0078399 | 0.0078399 | 0.0078399 | 0.0 | 2.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.09 Other | | 0.02157 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1656799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656799 -394.85083 -394.85083 -42.831374 -52.240709 56.346782 -132.60019 -394.85083 0 1656800 -394.85085 -394.85085 60.87509 53.536145 95.164198 33.924926 -394.85085 0 1656900 -394.85147 -394.85147 0.65477204 0.75315937 0.50453969 0.70661708 -394.85147 0 1657000 -394.85147 -394.85147 -0.076892286 -0.27605296 0.12778942 -0.08241331 -394.85147 0 1657100 -394.85147 -394.85147 -0.023079891 -0.0099541347 -0.072953367 0.01366783 -394.85147 0 1657200 -394.85147 -394.85147 -0.028967836 -0.038624244 -0.10446103 0.056181767 -394.85147 0 1657300 -394.85147 -394.85147 0.0005502626 0.00069568655 0.0015756367 -0.00062053541 -394.85147 0 1657400 -394.85147 -394.85147 0.0022248984 -0.0016265435 0.0021910055 0.0061102333 -394.85147 0 1657500 -394.85147 -394.85147 -2.077308e-06 0.00027134839 -1.1388079e-05 -0.00026619223 -394.85147 0 1657600 -394.85147 -394.85147 -2.682394e-06 -2.7626619e-06 -2.4253011e-06 -2.8592191e-06 -394.85147 0 1657700 -394.85147 -394.85147 -5.6466371e-09 -7.4382515e-09 3.4992488e-09 -1.3000909e-08 -394.85147 0 1657718 -394.85147 -394.85147 -1.5881863e-08 -2.0820349e-08 -1.4112313e-08 -1.2712926e-08 -394.85147 0 Loop time of 0.918606 on 1 procs for 919 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.850833 -394.851472095 -394.851472095 Force two-norm initial, final = 0.197826 3.59677e-11 Force max component initial, final = 0.159482 2.50403e-11 Final line search alpha, max atom move = 1 2.50403e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79679 | 0.79679 | 0.79679 | 0.0 | 86.74 Neigh | 0.019897 | 0.019897 | 0.019897 | 0.0 | 2.17 Comm | 0.024876 | 0.024876 | 0.024876 | 0.0 | 2.71 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.10 Other | | 0.07593 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 47 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 : 1657718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657718 -394.88387 -394.88387 -44.846291 -28.093964 76.534218 -182.97913 -394.88387 0 1657800 -394.88477 -394.88477 9.7034178 11.632788 7.3468409 10.130625 -394.88477 0 1657900 -394.88478 -394.88478 0.17294051 3.2572748 -1.3930581 -1.3453952 -394.88478 0 1658000 -394.88478 -394.88478 0.040667351 0.04289659 0.040555595 0.038549868 -394.88478 0 1658100 -394.88478 -394.88478 0.013510593 0.014617877 -0.010832198 0.036746102 -394.88478 0 1658200 -394.88478 -394.88478 0.075454051 0.10759853 0.075005951 0.043757672 -394.88478 0 1658300 -394.88478 -394.88478 0.028139134 0.021300341 0.037033732 0.026083329 -394.88478 0 1658400 -394.88478 -394.88478 0.0048459784 0.0033340392 0.00049797954 0.010705917 -394.88478 0 1658472 -394.88478 -394.88478 0.0019604603 -0.00050228278 0.0039981194 0.0023855444 -394.88478 0 Loop time of 0.76575 on 1 procs for 754 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.883866709 -394.884784435 -394.884784435 Force two-norm initial, final = 0.254594 5.82926e-06 Force max component initial, final = 0.220047 4.80672e-06 Final line search alpha, max atom move = 1 4.80672e-06 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6575 | 0.6575 | 0.6575 | 0.0 | 85.86 Neigh | 0.023378 | 0.023378 | 0.023378 | 0.0 | 3.05 Comm | 0.020859 | 0.020859 | 0.020859 | 0.0 | 2.72 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.0631 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1658472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658472 -394.9214 -394.9214 -55.188089 -14.49682 90.534637 -241.60208 -394.9214 0 1658500 -394.92262 -394.92262 -15.065842 17.645142 -58.250448 -4.5922198 -394.92262 0 1658600 -394.92276 -394.92276 -0.20913058 -0.30758543 0.43754236 -0.75734865 -394.92276 0 1658700 -394.92276 -394.92276 -1.7454249 -1.5859136 -0.12629887 -3.5240622 -394.92276 0 1658800 -394.92277 -394.92277 -0.077217142 0.6506249 -0.67416014 -0.20811619 -394.92277 0 1658900 -394.92277 -394.92277 0.0038171097 -0.061264895 0.025563096 0.047153129 -394.92277 0 1659000 -394.92277 -394.92277 -0.010192901 -0.0096285655 -0.0081555029 -0.012794635 -394.92277 0 1659064 -394.92277 -394.92277 -0.00027193536 9.0939644e-06 0.00052098033 -0.0013458804 -394.92277 0 Loop time of 0.617115 on 1 procs for 592 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 = -394.921396385 -394.922765597 -394.922765597 Force two-norm initial, final = 0.325024 2.14504e-06 Force max component initial, final = 0.290507 1.61857e-06 Final line search alpha, max atom move = 1 1.61857e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52827 | 0.52827 | 0.52827 | 0.0 | 85.60 Neigh | 0.020921 | 0.020921 | 0.020921 | 0.0 | 3.39 Comm | 0.016895 | 0.016895 | 0.016895 | 0.0 | 2.74 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.09 Other | | 0.05035 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1659064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659064 -394.96344 -394.96344 -90.130665 -25.363115 89.508583 -334.53746 -394.96344 0 1659100 -394.96563 -394.96563 -39.876106 -68.151505 -28.473 -23.003814 -394.96563 0 1659200 -394.96586 -394.96586 1.0876016 2.1814219 2.6617756 -1.5803927 -394.96586 0 1659300 -394.96587 -394.96587 -0.74600237 -1.0259836 -1.2681211 0.05609761 -394.96587 0 1659400 -394.96587 -394.96587 -0.24799557 -0.28895817 -0.0057111464 -0.44931739 -394.96587 0 1659500 -394.96587 -394.96587 -0.043652423 -0.035519437 -0.037536335 -0.057901496 -394.96587 0 1659600 -394.96587 -394.96587 0.025612067 0.047909019 0.08635574 -0.057428557 -394.96587 0 1659700 -394.96587 -394.96587 0.032370438 0.013594652 0.069105965 0.014410698 -394.96587 0 1659800 -394.96587 -394.96587 0.0011846145 0.0039522916 0.00020036295 -0.00059881106 -394.96587 0 1659900 -394.96587 -394.96587 0.0005762142 0.0020921505 -0.00019450397 -0.00016900394 -394.96587 0 1660000 -394.96587 -394.96587 0.00035310269 3.3690892e-05 0.00051219874 0.00051341843 -394.96587 0 1660100 -394.96587 -394.96587 1.3381905e-05 4.0854955e-06 1.725305e-05 1.8807169e-05 -394.96587 0 1660200 -394.96587 -394.96587 8.4791611e-08 6.5606519e-08 9.873784e-08 9.0030473e-08 -394.96587 0 1660300 -394.96587 -394.96587 2.4322847e-10 -2.0633209e-09 2.0015751e-09 7.9143117e-10 -394.96587 0 1660400 -394.96587 -394.96587 6.1474718e-10 -9.2841635e-11 5.5754487e-10 1.3795383e-09 -394.96587 0 1660411 -394.96587 -394.96587 2.2086548e-09 2.9015686e-09 3.5200239e-09 2.0437192e-10 -394.96587 0 Loop time of 1.28984 on 1 procs for 1347 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.963436996 -394.965866462 -394.965866462 Force two-norm initial, final = 0.434404 5.55592e-12 Force max component initial, final = 0.402184 4.22986e-12 Final line search alpha, max atom move = 1 4.22986e-12 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1068 | 1.1068 | 1.1068 | 0.0 | 85.81 Neigh | 0.043036 | 0.043036 | 0.043036 | 0.0 | 3.34 Comm | 0.035331 | 0.035331 | 0.035331 | 0.0 | 2.74 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.10 Other | | 0.1032 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660411 -395.01104 -395.01104 -84.706657 24.636943 66.276583 -345.0335 -395.01104 0 1660500 -395.01319 -395.01319 -1.1952421 7.4118137 -1.4891847 -9.5083554 -395.01319 0 1660600 -395.01322 -395.01322 -0.35849568 -0.21963126 0.50827643 -1.3641322 -395.01322 0 1660700 -395.01323 -395.01323 -0.77555263 -0.13288387 -1.4353236 -0.75845038 -395.01323 0 1660800 -395.01323 -395.01323 -0.06482853 -0.043630198 -0.087480495 -0.063374896 -395.01323 0 1660900 -395.01323 -395.01323 -0.059139435 0.075880145 -0.12956833 -0.12373012 -395.01323 0 1661000 -395.01323 -395.01323 -0.01868982 -0.029324649 -0.013086868 -0.013657944 -395.01323 0 1661100 -395.01323 -395.01323 -0.015247141 -0.025161859 -0.025931456 0.0053518909 -395.01323 0 1661200 -395.01323 -395.01323 -4.8803621e-05 -0.00018306627 -0.0002439093 0.00028056471 -395.01323 0 1661300 -395.01323 -395.01323 -4.6943589e-05 5.0648929e-06 -8.479481e-05 -6.1100848e-05 -395.01323 0 1661400 -395.01323 -395.01323 -9.9923846e-08 2.0040037e-08 -1.5036309e-07 -1.6944848e-07 -395.01323 0 1661500 -395.01323 -395.01323 -3.7733573e-09 -7.8646535e-10 -1.1008245e-09 -9.4327822e-09 -395.01323 0 1661600 -395.01323 -395.01323 2.0292282e-09 8.3507303e-09 3.9496083e-09 -6.212654e-09 -395.01323 0 1661700 -395.01323 -395.01323 9.760493e-11 -1.9041946e-10 2.3738387e-09 -1.8906045e-09 -395.01323 0 1661748 -395.01323 -395.01323 9.8286119e-10 -1.3965948e-09 8.5969567e-10 3.4854827e-09 -395.01323 0 Loop time of 1.33391 on 1 procs for 1337 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 = -395.01103844 -395.013226096 -395.013226096 Force two-norm initial, final = 0.439549 5.39156e-12 Force max component initial, final = 0.414692 4.19015e-12 Final line search alpha, max atom move = 1 4.19015e-12 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1418 | 1.1418 | 1.1418 | 0.0 | 85.60 Neigh | 0.045401 | 0.045401 | 0.045401 | 0.0 | 3.40 Comm | 0.037416 | 0.037416 | 0.037416 | 0.0 | 2.81 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0012913 | 0.0012913 | 0.0012913 | 0.0 | 0.10 Other | | 0.1078 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1661748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661748 -395.05596 -395.05596 -16.407083 151.407 36.421141 -237.0494 -395.05596 0 1661800 -395.05687 -395.05687 7.2037488 -19.562327 11.146354 30.027219 -395.05687 0 1661900 -395.05691 -395.05691 -0.06319253 -0.052945029 -0.35806671 0.22143415 -395.05691 0 1662000 -395.05691 -395.05691 -0.30418588 -0.026103562 -0.47808433 -0.40836974 -395.05691 0 1662100 -395.05691 -395.05691 -0.071264393 0.014523068 -0.075750869 -0.15256538 -395.05691 0 1662200 -395.05691 -395.05691 0.016521979 -0.0071647658 0.013337287 0.043393415 -395.05691 0 1662263 -395.05691 -395.05691 -0.0098297689 -0.013188358 -0.04468922 0.028388271 -395.05691 0 Loop time of 0.609061 on 1 procs for 515 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.055959962 -395.056907102 -395.056907102 Force two-norm initial, final = 0.349699 0.000111248 Force max component initial, final = 0.284844 5.36952e-05 Final line search alpha, max atom move = 1 5.36952e-05 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50418 | 0.50418 | 0.50418 | 0.0 | 82.78 Neigh | 0.041647 | 0.041647 | 0.041647 | 0.0 | 6.84 Comm | 0.016508 | 0.016508 | 0.016508 | 0.0 | 2.71 Output | 9.656e-05 | 9.656e-05 | 9.656e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.09 Other | | 0.04607 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 82 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 : 1662263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662263 -395.09011 -395.09011 18.231299 212.5045 9.2177584 -167.02836 -395.09011 0 1662300 -395.09057 -395.09057 1.4288308 5.2504847 4.1857412 -5.1497336 -395.09057 0 1662400 -395.0906 -395.0906 -0.56984971 -2.4371033 -0.48635074 1.2139049 -395.0906 0 1662500 -395.0906 -395.0906 -0.0012228633 -0.076627313 0.085909272 -0.012950549 -395.0906 0 1662600 -395.0906 -395.0906 0.041172041 0.021884724 0.08833114 0.013300259 -395.0906 0 1662700 -395.0906 -395.0906 -0.001774371 -0.001401488 -0.0020457315 -0.0018758936 -395.0906 0 1662800 -395.0906 -395.0906 -0.0015183231 -0.0018586792 -0.0013026248 -0.0013936654 -395.0906 0 1662900 -395.0906 -395.0906 -0.00041194347 -0.00033674706 -0.0005104476 -0.00038863573 -395.0906 0 1663000 -395.0906 -395.0906 -1.0807278e-05 -0.00019754335 0.00011154683 5.3574685e-05 -395.0906 0 1663100 -395.0906 -395.0906 -7.9445596e-09 -1.1789088e-08 -8.7923035e-09 -3.2522869e-09 -395.0906 0 1663200 -395.0906 -395.0906 -5.9234681e-09 -4.7200125e-09 -5.9019448e-09 -7.1484471e-09 -395.0906 0 1663215 -395.0906 -395.0906 1.0164004e-09 8.4747879e-10 7.7400488e-10 1.4277174e-09 -395.0906 0 Loop time of 1.56954 on 1 procs for 952 steps with 116 atoms 59.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.090109314 -395.090599455 -395.090599455 Force two-norm initial, final = 0.32903 2.51152e-12 Force max component initial, final = 0.255329 1.71588e-12 Final line search alpha, max atom move = 1 1.71588e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4098 | 1.4098 | 1.4098 | 0.0 | 89.82 Neigh | 0.045317 | 0.045317 | 0.045317 | 0.0 | 2.89 Comm | 0.025699 | 0.025699 | 0.025699 | 0.0 | 1.64 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0009439 | 0.0009439 | 0.0009439 | 0.0 | 0.06 Other | | 0.08761 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1663215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663215 -395.1145 -395.1145 1.9659398 145.33668 1.8571459 -141.29601 -395.1145 0 1663300 -395.11484 -395.11484 -6.3504497 -2.8868222 -10.023404 -6.1411228 -395.11484 0 1663400 -395.11485 -395.11485 -0.17432383 -0.29887617 -0.071156135 -0.15293918 -395.11485 0 1663500 -395.11485 -395.11485 -0.15111036 -0.31261145 0.099850925 -0.24057055 -395.11485 0 1663600 -395.11485 -395.11485 -0.11806612 -0.092643631 -0.15428225 -0.10727249 -395.11485 0 1663700 -395.11485 -395.11485 0.031070322 0.023688645 0.0068954683 0.062626853 -395.11485 0 1663800 -395.11485 -395.11485 0.012155974 0.012971099 0.014447333 0.0090494895 -395.11485 0 1663900 -395.11485 -395.11485 0.0084547623 0.014536643 0.014838298 -0.0040106542 -395.11485 0 1664000 -395.11485 -395.11485 -0.0079503269 -0.0094735357 -0.008526696 -0.0058507489 -395.11485 0 1664100 -395.11485 -395.11485 -0.0072210725 -0.011645892 -0.00017641483 -0.0098409109 -395.11485 0 1664200 -395.11485 -395.11485 -0.00080894455 -0.0012615148 -0.00064161104 -0.00052370776 -395.11485 0 1664300 -395.11485 -395.11485 8.7617558e-05 0.0010443782 0.00017521052 -0.00095673601 -395.11485 0 1664400 -395.11485 -395.11485 -3.6611719e-05 -4.5290285e-05 -5.5946747e-05 -8.5981241e-06 -395.11485 0 1664500 -395.11485 -395.11485 1.111012e-05 1.2393039e-05 9.4933964e-06 1.1443926e-05 -395.11485 0 1664600 -395.11485 -395.11485 -3.9845419e-08 3.6919118e-07 -1.9904559e-07 -2.8968185e-07 -395.11485 0 1664606 -395.11485 -395.11485 5.1521377e-09 -1.5393616e-08 5.3409064e-08 -2.2559035e-08 -395.11485 0 Loop time of 1.49988 on 1 procs for 1391 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114497683 -395.114845905 -395.114845905 Force two-norm initial, final = 0.246975 9.77747e-11 Force max component initial, final = 0.174621 6.41713e-11 Final line search alpha, max atom move = 1 6.41713e-11 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2978 | 1.2978 | 1.2978 | 0.0 | 86.53 Neigh | 0.025455 | 0.025455 | 0.025455 | 0.0 | 1.70 Comm | 0.046755 | 0.046755 | 0.046755 | 0.0 | 3.12 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.02 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.09 Other | | 0.1282 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1664606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664606 -395.13362 -395.13362 -17.432065 50.192201 7.3170225 -109.80542 -395.13362 0 1664700 -395.1338 -395.1338 -19.540416 -28.608804 -24.229287 -5.7831567 -395.1338 0 1664800 -395.1338 -395.1338 -0.85253668 -2.2528387 -1.4693668 1.1645955 -395.1338 0 1664900 -395.1338 -395.1338 -0.23095152 -0.5210322 -0.3559576 0.18413523 -395.1338 0 1665000 -395.1338 -395.1338 -1.1273732 -1.4565338 -1.2599703 -0.66561547 -395.1338 0 1665100 -395.1338 -395.1338 -0.010020716 -0.0089753119 -0.0075832007 -0.013503637 -395.1338 0 1665200 -395.1338 -395.1338 0.0024080324 0.013488388 -0.0068697666 0.00060547594 -395.1338 0 1665263 -395.1338 -395.1338 0.0075039152 0.0081241595 0.0071629342 0.007224652 -395.1338 0 Loop time of 0.904074 on 1 procs for 657 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.133623022 -395.133800793 -395.133800793 Force two-norm initial, final = 0.148026 1.57394e-05 Force max component initial, final = 0.131925 9.7591e-06 Final line search alpha, max atom move = 1 9.7591e-06 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74246 | 0.74246 | 0.74246 | 0.0 | 82.12 Neigh | 0.021167 | 0.021167 | 0.021167 | 0.0 | 2.34 Comm | 0.01952 | 0.01952 | 0.01952 | 0.0 | 2.16 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.08 Other | | 0.1201 | | | 13.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1665263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665263 -395.14921 -395.14921 -31.363639 -47.963037 13.901049 -60.028929 -395.14921 0 1665300 -395.14924 -395.14924 0.045248818 1.427227 -1.5181258 0.22664519 -395.14924 0 1665400 -395.14925 -395.14925 -0.86181133 -0.72983173 -0.7689955 -1.0866068 -395.14925 0 1665500 -395.14925 -395.14925 -0.11066442 -0.20281942 -0.16221194 0.033038098 -395.14925 0 1665600 -395.14925 -395.14925 0.14291561 -0.033560149 0.28390147 0.17840551 -395.14925 0 1665700 -395.14925 -395.14925 -0.059378172 -0.06823841 -0.05566549 -0.054230617 -395.14925 0 1665763 -395.14925 -395.14925 0.0013530452 -0.013886776 0.0038216484 0.014124263 -395.14925 0 Loop time of 0.710686 on 1 procs for 500 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.149212918 -395.149246461 -395.149246461 Force two-norm initial, final = 0.0944016 3.26117e-05 Force max component initial, final = 0.0721164 1.69685e-05 Final line search alpha, max atom move = 1 1.69685e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63082 | 0.63082 | 0.63082 | 0.0 | 88.76 Neigh | 0.012403 | 0.012403 | 0.012403 | 0.0 | 1.75 Comm | 0.015796 | 0.015796 | 0.015796 | 0.0 | 2.22 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.08 Other | | 0.051 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1665763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665763 -395.15879 -395.15879 -39.317112 -137.46273 22.641478 -3.1300874 -395.15879 0 1665800 -395.15884 -395.15884 -0.32147135 -0.034269422 -0.30555929 -0.62458533 -395.15884 0 1665900 -395.15884 -395.15884 -0.36507184 -0.426465 -0.41324626 -0.25550426 -395.15884 0 1666000 -395.15884 -395.15884 -0.13471431 -0.024005769 -0.043580152 -0.33655701 -395.15884 0 1666100 -395.15884 -395.15884 0.075406891 0.05015755 0.054337346 0.12172578 -395.15884 0 1666200 -395.15884 -395.15884 0.012584784 0.0086884094 0.0043800885 0.024685853 -395.15884 0 1666300 -395.15884 -395.15884 0.00013109888 0.00027844336 0.00010531826 9.535025e-06 -395.15884 0 1666355 -395.15884 -395.15884 -2.9184457e-05 4.9496631e-05 -0.00011641665 -2.0633348e-05 -395.15884 0 Loop time of 0.698383 on 1 procs for 592 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158791819 -395.158840117 -395.158840117 Force two-norm initial, final = 0.168508 1.64335e-07 Force max component initial, final = 0.165134 1.3983e-07 Final line search alpha, max atom move = 1 1.3983e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60646 | 0.60646 | 0.60646 | 0.0 | 86.84 Neigh | 0.0032105 | 0.0032105 | 0.0032105 | 0.0 | 0.46 Comm | 0.015915 | 0.015915 | 0.015915 | 0.0 | 2.28 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.09 Other | | 0.07205 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1666355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666355 -395.157 -395.157 -37.520232 -193.26224 29.55308 51.148463 -395.157 0 1666400 -395.15719 -395.15719 -0.17770217 -1.8046381 2.4251132 -1.1535816 -395.15719 0 1666500 -395.15719 -395.15719 -0.12416694 -0.22329743 -0.048308784 -0.1008946 -395.15719 0 1666600 -395.15719 -395.15719 -0.042847528 -0.07222908 -0.02046434 -0.035849164 -395.15719 0 1666700 -395.15719 -395.15719 0.039719669 0.069321168 0.02151494 0.028322898 -395.15719 0 1666800 -395.15719 -395.15719 0.0011267936 -0.0012793759 0.0032536575 0.0014060993 -395.15719 0 1666900 -395.15719 -395.15719 -0.0002416728 -0.00020239108 -0.00035363867 -0.00016898866 -395.15719 0 1666995 -395.15719 -395.15719 2.5915294e-05 1.9462276e-05 -2.3085397e-05 8.1369005e-05 -395.15719 0 Loop time of 0.673655 on 1 procs for 640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.157000889 -395.157191995 -395.157191995 Force two-norm initial, final = 0.246123 1.16077e-07 Force max component initial, final = 0.232156 9.77296e-08 Final line search alpha, max atom move = 1 9.77296e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58682 | 0.58682 | 0.58682 | 0.0 | 87.11 Neigh | 0.0095236 | 0.0095236 | 0.0095236 | 0.0 | 1.41 Comm | 0.018373 | 0.018373 | 0.018373 | 0.0 | 2.73 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.02 Modify | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.10 Other | | 0.05814 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1666995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666995 -395.13958 -395.13958 -9.5512631 -158.08578 13.046153 116.38584 -395.13958 0 1667000 -395.13989 -395.13989 -59.977022 -133.34127 8.0279018 -54.617698 -395.13989 0 1667100 -395.13998 -395.13998 -0.93705408 -1.7944469 -1.0591012 0.042385863 -395.13998 0 1667200 -395.13998 -395.13998 -0.17979023 -0.18090214 -0.14564364 -0.21282492 -395.13998 0 1667300 -395.13998 -395.13998 -0.27890041 -0.27231379 -0.45836298 -0.10602447 -395.13998 0 1667400 -395.13998 -395.13998 0.21548932 0.32952566 0.23928943 0.077652871 -395.13998 0 1667500 -395.13998 -395.13998 -0.018699182 -0.016541242 -0.026727047 -0.012829256 -395.13998 0 1667600 -395.13998 -395.13998 -0.0093033702 -0.013111205 -0.0048608641 -0.0099380417 -395.13998 0 1667700 -395.13998 -395.13998 0.016001254 0.016771463 0.019505106 0.011727192 -395.13998 0 1667800 -395.13998 -395.13998 -0.0017789658 -0.0034658451 -0.00032017064 -0.0015508818 -395.13998 0 1667900 -395.13998 -395.13998 -3.4986428e-06 -2.820376e-06 -9.587911e-06 1.9123585e-06 -395.13998 0 1668000 -395.13998 -395.13998 -9.2237664e-08 -1.2666398e-07 -2.0433636e-07 5.4287354e-08 -395.13998 0 1668100 -395.13998 -395.13998 -9.5239956e-08 -2.0831067e-07 -2.4879947e-08 -5.2529251e-08 -395.13998 0 1668166 -395.13998 -395.13998 -1.3233424e-08 -1.4518969e-08 -7.6117826e-09 -1.7569521e-08 -395.13998 0 Loop time of 1.32626 on 1 procs for 1171 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 = -395.139577694 -395.139981655 -395.139981655 Force two-norm initial, final = 0.244524 2.90029e-11 Force max component initial, final = 0.189893 2.11012e-11 Final line search alpha, max atom move = 1 2.11012e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1583 | 1.1583 | 1.1583 | 0.0 | 87.34 Neigh | 0.013697 | 0.013697 | 0.013697 | 0.0 | 1.03 Comm | 0.033729 | 0.033729 | 0.033729 | 0.0 | 2.54 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0012233 | 0.0012233 | 0.0012233 | 0.0 | 0.09 Other | | 0.119 | | | 8.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1668166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668166 -395.10766 -395.10766 37.784846 -68.397865 -23.312531 205.06493 -395.10766 0 1668200 -395.10845 -395.10845 -7.8970836 -0.6975698 -16.858975 -6.1347065 -395.10845 0 1668300 -395.10849 -395.10849 0.92537861 1.0694966 1.0036345 0.70300475 -395.10849 0 1668400 -395.10849 -395.10849 0.54025438 0.64192992 1.1224248 -0.14359162 -395.10849 0 1668500 -395.10849 -395.10849 0.17352523 -0.078420053 0.17677169 0.42222404 -395.10849 0 1668600 -395.10849 -395.10849 -0.11168473 -0.11623921 -0.070732876 -0.14808211 -395.10849 0 1668700 -395.10849 -395.10849 -0.03605238 -0.038782722 -0.032966964 -0.036407454 -395.10849 0 1668800 -395.10849 -395.10849 -0.025378852 0.00098048437 0.0078001273 -0.084917167 -395.10849 0 1668900 -395.10849 -395.10849 0.0090925578 0.006458327 0.0030581496 0.017761197 -395.10849 0 1669000 -395.10849 -395.10849 0.0056450298 0.0091391653 0.0021475285 0.0056483955 -395.10849 0 1669100 -395.10849 -395.10849 0.011918 0.0055315953 0.0091658602 0.021056543 -395.10849 0 1669200 -395.10849 -395.10849 0.010696751 0.008456896 0.0068823758 0.016750982 -395.10849 0 1669300 -395.10849 -395.10849 -0.0031538631 0.0026615217 -0.008019946 -0.0041031652 -395.10849 0 1669400 -395.10849 -395.10849 -0.0073072077 -0.0070002359 -0.0081479837 -0.0067734035 -395.10849 0 1669500 -395.10849 -395.10849 -0.0045357843 -0.0050856858 -0.0046248984 -0.0038967686 -395.10849 0 1669600 -395.10849 -395.10849 -0.00014297359 0.001244872 -0.00087073968 -0.00080305308 -395.10849 0 1669700 -395.10849 -395.10849 -0.00032758239 -0.00052589008 -0.00030318902 -0.00015366809 -395.10849 0 1669800 -395.10849 -395.10849 -1.7534489e-07 -9.4063681e-07 -3.5010754e-07 7.6470968e-07 -395.10849 0 1669900 -395.10849 -395.10849 2.999307e-09 -2.0091864e-08 3.6796168e-10 2.8721823e-08 -395.10849 0 1670000 -395.10849 -395.10849 1.8549991e-09 2.0995782e-09 2.7350181e-10 3.1919173e-09 -395.10849 0 1670100 -395.10849 -395.10849 -1.1233752e-09 -2.7560777e-09 -4.7369787e-09 4.1229309e-09 -395.10849 0 1670132 -395.10849 -395.10849 -1.5691765e-10 -2.1752388e-11 -1.1549004e-10 -3.3351053e-10 -395.10849 0 Loop time of 2.36581 on 1 procs for 1966 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10765684 -395.108493252 -395.108493252 Force two-norm initial, final = 0.276002 8.45469e-13 Force max component initial, final = 0.246324 4.00552e-13 Final line search alpha, max atom move = 1 4.00552e-13 Iterations, force evaluations = 1966 3932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0725 | 2.0725 | 2.0725 | 0.0 | 87.60 Neigh | 0.023636 | 0.023636 | 0.023636 | 0.0 | 1.00 Comm | 0.070464 | 0.070464 | 0.070464 | 0.0 | 2.98 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.02 Modify | 0.0020413 | 0.0020413 | 0.0020413 | 0.0 | 0.09 Other | | 0.1967 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1670132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670132 -395.06671 -395.06671 84.074076 -0.063358681 -60.416886 312.70247 -395.06671 0 1670200 -395.06838 -395.06838 -3.3999985 -3.9633011 1.7689119 -8.0056063 -395.06838 0 1670300 -395.06841 -395.06841 -1.346154 0.16209223 -1.4563128 -2.7442413 -395.06841 0 1670400 -395.06841 -395.06841 -0.91597932 -0.27720168 -1.5459892 -0.92474709 -395.06841 0 1670500 -395.06841 -395.06841 -0.19243614 -0.41163644 -0.31894005 0.15326808 -395.06841 0 1670600 -395.06841 -395.06841 -0.034223536 -0.069805675 -0.010754417 -0.022110516 -395.06841 0 1670700 -395.06841 -395.06841 -0.003774514 -0.0033738208 -0.0056560912 -0.00229363 -395.06841 0 1670800 -395.06841 -395.06841 -0.00045315509 -0.00044839326 -0.0001447903 -0.0007662817 -395.06841 0 1670900 -395.06841 -395.06841 -3.1759688e-05 0.00013365791 -3.4901462e-06 -0.00022544683 -395.06841 0 1671000 -395.06841 -395.06841 -3.9778985e-06 -4.8398739e-06 -4.1204601e-06 -2.9733616e-06 -395.06841 0 1671100 -395.06841 -395.06841 -3.8612187e-09 1.487876e-08 -3.2866051e-09 -2.3175811e-08 -395.06841 0 1671200 -395.06841 -395.06841 -4.7005505e-10 -4.9856984e-11 -4.5753118e-10 -9.0277697e-10 -395.06841 0 1671300 -395.06841 -395.06841 1.0398886e-09 1.6004847e-09 1.3397803e-09 1.7940064e-10 -395.06841 0 1671307 -395.06841 -395.06841 -3.8327945e-09 -7.4228134e-09 1.4504457e-09 -5.5260158e-09 -395.06841 0 Loop time of 1.47657 on 1 procs for 1175 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.066705233 -395.068408939 -395.068408939 Force two-norm initial, final = 0.401159 1.16196e-11 Force max component initial, final = 0.375641 8.91851e-12 Final line search alpha, max atom move = 1 8.91851e-12 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2918 | 1.2918 | 1.2918 | 0.0 | 87.48 Neigh | 0.027472 | 0.027472 | 0.027472 | 0.0 | 1.86 Comm | 0.032894 | 0.032894 | 0.032894 | 0.0 | 2.23 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.02 Modify | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.08 Other | | 0.123 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 61 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 : 1671307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671307 -395.02442 -395.02442 96.199039 33.62283 -88.769607 343.7439 -395.02442 0 1671400 -395.02625 -395.02625 2.0659608 4.6199256 4.2118114 -2.6338546 -395.02625 0 1671500 -395.02626 -395.02626 0.31596587 0.1490034 0.021623209 0.777271 -395.02626 0 1671600 -395.02626 -395.02626 -0.2349461 -0.32708766 -0.2646217 -0.11312894 -395.02626 0 1671700 -395.02626 -395.02626 0.0074339687 -0.0039403025 0.029377535 -0.0031353266 -395.02626 0 1671800 -395.02626 -395.02626 -0.00031606224 0.00085886372 -0.00085562282 -0.00095142763 -395.02626 0 1671900 -395.02626 -395.02626 -4.6368678e-05 -9.0272194e-05 -0.00025352934 0.00020469549 -395.02626 0 1672000 -395.02626 -395.02626 -2.4890581e-05 -0.00010282682 -4.1789671e-05 6.9944753e-05 -395.02626 0 1672100 -395.02626 -395.02626 -1.6560156e-09 -4.657242e-08 -4.9463304e-08 9.1067677e-08 -395.02626 0 1672129 -395.02626 -395.02626 5.1911681e-10 6.6975152e-09 1.7877893e-08 -2.3018058e-08 -395.02626 0 Loop time of 0.863649 on 1 procs for 822 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 = -395.024424814 -395.026261072 -395.026261072 Force two-norm initial, final = 0.44623 4.38219e-11 Force max component initial, final = 0.412988 2.76495e-11 Final line search alpha, max atom move = 1 2.76495e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73472 | 0.73472 | 0.73472 | 0.0 | 85.07 Neigh | 0.032181 | 0.032181 | 0.032181 | 0.0 | 3.73 Comm | 0.023786 | 0.023786 | 0.023786 | 0.0 | 2.75 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.10 Other | | 0.07193 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1672129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672129 -394.98181 -394.98181 65.234387 20.43202 -95.521686 270.79283 -394.98181 0 1672200 -394.98285 -394.98285 13.752821 11.392841 15.532339 14.333284 -394.98285 0 1672300 -394.98286 -394.98286 -0.048837944 0.39214501 0.477714 -1.0163728 -394.98286 0 1672400 -394.98286 -394.98286 -0.023498901 -0.19844844 -0.1663221 0.29427384 -394.98286 0 1672500 -394.98286 -394.98286 0.022982627 0.02114222 0.028812106 0.018993554 -394.98286 0 1672545 -394.98286 -394.98286 -0.03796542 -0.084389682 0.014937578 -0.044444157 -394.98286 0 Loop time of 0.429212 on 1 procs for 416 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.981807893 -394.98285989 -394.98285989 Force two-norm initial, final = 0.35832 0.00015019 Force max component initial, final = 0.325389 0.000101413 Final line search alpha, max atom move = 1 0.000101413 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35877 | 0.35877 | 0.35877 | 0.0 | 83.59 Neigh | 0.023031 | 0.023031 | 0.023031 | 0.0 | 5.37 Comm | 0.012206 | 0.012206 | 0.012206 | 0.0 | 2.84 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.10 Other | | 0.03472 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1672545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672545 -394.93874 -394.93874 69.070948 32.107259 -67.405263 242.51085 -394.93874 0 1672600 -394.93949 -394.93949 -6.9364917 -7.211145 -6.6946776 -6.9036524 -394.93949 0 1672700 -394.93953 -394.93953 0.33654784 0.34005032 0.20644975 0.46314345 -394.93953 0 1672800 -394.93953 -394.93953 0.17003557 0.04701399 -0.068528742 0.53162145 -394.93953 0 1672900 -394.93953 -394.93953 -0.014578376 -0.021555918 -0.013123957 -0.0090552525 -394.93953 0 1673000 -394.93953 -394.93953 -0.24049407 -0.24630074 -0.24738115 -0.22780034 -394.93953 0 1673100 -394.93953 -394.93953 0.0062745657 -0.032815556 -0.10746742 0.15910667 -394.93953 0 1673200 -394.93953 -394.93953 -0.025879759 -0.01944952 -0.011569079 -0.046620677 -394.93953 0 1673300 -394.93953 -394.93953 -0.00049621464 0.0041590264 -0.0099016142 0.0042539439 -394.93953 0 1673400 -394.93953 -394.93953 8.6365085e-06 0.00010275625 5.7941779e-05 -0.0001347885 -394.93953 0 1673463 -394.93953 -394.93953 4.4697656e-08 -3.653984e-06 1.1630491e-06 2.6250278e-06 -394.93953 0 Loop time of 1.22249 on 1 procs for 918 steps with 116 atoms 74.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.938740729 -394.939525419 -394.939525419 Force two-norm initial, final = 0.314785 6.73025e-09 Force max component initial, final = 0.291436 4.39152e-09 Final line search alpha, max atom move = 1 4.39152e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0936 | 1.0936 | 1.0936 | 0.0 | 89.46 Neigh | 0.018616 | 0.018616 | 0.018616 | 0.0 | 1.52 Comm | 0.024849 | 0.024849 | 0.024849 | 0.0 | 2.03 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00091147 | 0.00091147 | 0.00091147 | 0.0 | 0.07 Other | | 0.0843 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1673463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673463 -394.89926 -394.89926 84.254539 53.788574 -33.835519 232.81056 -394.89926 0 1673500 -394.89987 -394.89987 -0.80703763 0.47873355 1.9621651 -4.8620115 -394.89987 0 1673600 -394.89991 -394.89991 0.3490043 -0.14482907 0.67682592 0.51501605 -394.89991 0 1673700 -394.89991 -394.89991 -0.16363698 0.14756367 -0.70675562 0.068281009 -394.89991 0 1673800 -394.89991 -394.89991 -0.04325737 -0.051228977 -0.007193064 -0.071350069 -394.89991 0 1673900 -394.89991 -394.89991 -0.0052329184 0.0012665889 -0.022061138 0.0050957939 -394.89991 0 1674000 -394.89991 -394.89991 -0.0030404975 -0.010731576 0.0032819461 -0.0016718628 -394.89991 0 1674100 -394.89991 -394.89991 -0.0023636501 -0.001515957 -0.0014490073 -0.0041259861 -394.89991 0 1674200 -394.89991 -394.89991 -0.0014267904 -0.00059643157 -0.0029204658 -0.00076347377 -394.89991 0 1674300 -394.89991 -394.89991 -2.2565403e-06 -2.4765112e-06 -2.077527e-06 -2.2155826e-06 -394.89991 0 1674342 -394.89991 -394.89991 -2.3767208e-07 -2.4225705e-07 -2.3265496e-07 -2.3810423e-07 -394.89991 0 Loop time of 0.870552 on 1 procs for 879 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 = -394.899261446 -394.899914974 -394.899914974 Force two-norm initial, final = 0.297791 5.43489e-10 Force max component initial, final = 0.279811 2.91189e-10 Final line search alpha, max atom move = 1 2.91189e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75555 | 0.75555 | 0.75555 | 0.0 | 86.79 Neigh | 0.018216 | 0.018216 | 0.018216 | 0.0 | 2.09 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 2.71 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.10 Other | | 0.07214 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1674342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674342 -394.86751 -394.86751 92.361125 65.072623 -10.446886 222.45764 -394.86751 0 1674400 -394.86799 -394.86799 7.6069672 10.354337 2.3154553 10.15111 -394.86799 0 1674500 -394.86802 -394.86802 0.029752248 -0.037778765 0.41462701 -0.2875915 -394.86802 0 1674600 -394.86802 -394.86802 0.0038068463 -0.011995141 -0.0043830758 0.027798756 -394.86802 0 1674700 -394.86802 -394.86802 0.23868065 0.20994792 0.12751165 0.37858237 -394.86802 0 1674800 -394.86802 -394.86802 0.0040643287 0.0033831927 0.0059130007 0.0028967928 -394.86802 0 1674900 -394.86802 -394.86802 0.00014802891 0.00017668697 1.3879292e-05 0.00025352048 -394.86802 0 1675000 -394.86802 -394.86802 5.3044751e-05 7.3281568e-05 4.2258044e-05 4.3594642e-05 -394.86802 0 1675100 -394.86802 -394.86802 4.3086542e-08 6.672922e-07 3.1400285e-07 -8.5203542e-07 -394.86802 0 1675200 -394.86802 -394.86802 -3.4724401e-09 -7.2995423e-09 3.8079843e-10 -3.4985765e-09 -394.86802 0 1675207 -394.86802 -394.86802 9.2922862e-09 1.1286669e-08 -1.6451485e-09 1.8235338e-08 -394.86802 0 Loop time of 1.18689 on 1 procs for 865 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867514813 -394.868017872 -394.868017872 Force two-norm initial, final = 0.28405 2.59728e-11 Force max component initial, final = 0.267405 2.19187e-11 Final line search alpha, max atom move = 1 2.19187e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.067 | 1.067 | 1.067 | 0.0 | 89.90 Neigh | 0.01782 | 0.01782 | 0.01782 | 0.0 | 1.50 Comm | 0.034551 | 0.034551 | 0.034551 | 0.0 | 2.91 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.07 Other | | 0.06646 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1675207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675207 -394.84661 -394.84661 86.98553 58.222522 4.6305805 198.10349 -394.84661 0 1675300 -394.84692 -394.84692 8.7398472 14.43353 -1.4839944 13.270006 -394.84692 0 1675400 -394.84692 -394.84692 0.76009111 1.6522595 0.59148923 0.036524637 -394.84692 0 1675500 -394.84692 -394.84692 -0.15448087 -0.1618716 -0.16984021 -0.13173079 -394.84692 0 1675600 -394.84692 -394.84692 0.0012978287 0.0025881365 0.00037375763 0.00093159205 -394.84692 0 1675700 -394.84692 -394.84692 -1.4289748e-05 -1.2203921e-05 -1.6314205e-05 -1.4351118e-05 -394.84692 0 1675800 -394.84692 -394.84692 -7.6171972e-06 -1.1761132e-05 -3.58631e-06 -7.5041492e-06 -394.84692 0 1675898 -394.84692 -394.84692 -1.6959289e-08 -3.441164e-08 1.7409094e-09 -1.8207136e-08 -394.84692 0 Loop time of 0.794419 on 1 procs for 691 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.846613863 -394.846922341 -394.846922341 Force two-norm initial, final = 0.250889 8.62982e-11 Force max component initial, final = 0.238166 4.13748e-11 Final line search alpha, max atom move = 1 4.13748e-11 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7017 | 0.7017 | 0.7017 | 0.0 | 88.33 Neigh | 0.019099 | 0.019099 | 0.019099 | 0.0 | 2.40 Comm | 0.018433 | 0.018433 | 0.018433 | 0.0 | 2.32 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.08 Other | | 0.05445 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1675898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675898 -394.83817 -394.83817 67.064707 33.239334 17.951507 150.00328 -394.83817 0 1675900 -394.83818 -394.83818 -10.740069 -9.0856234 -8.4996937 -14.63489 -394.83818 0 1676000 -394.83829 -394.83829 4.5627406 4.6448474 3.758273 5.2851013 -394.83829 0 1676100 -394.83829 -394.83829 -0.17805441 -0.75488427 0.40155498 -0.18083393 -394.83829 0 1676200 -394.83829 -394.83829 -0.29282557 -0.90953695 -0.25959984 0.29066006 -394.83829 0 1676300 -394.83829 -394.83829 -0.1462836 -0.48790825 0.1747864 -0.12572894 -394.83829 0 1676331 -394.83829 -394.83829 -0.0036379018 0.013270903 0.049253383 -0.073437991 -394.83829 0 Loop time of 0.425539 on 1 procs for 433 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 = -394.838166297 -394.838291678 -394.838291678 Force two-norm initial, final = 0.186908 0.000109061 Force max component initial, final = 0.180364 8.82983e-05 Final line search alpha, max atom move = 1 8.82983e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36359 | 0.36359 | 0.36359 | 0.0 | 85.44 Neigh | 0.018557 | 0.018557 | 0.018557 | 0.0 | 4.36 Comm | 0.011532 | 0.011532 | 0.011532 | 0.0 | 2.71 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.02 Modify | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.09 Other | | 0.0314 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 45 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 : 1676331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676331 -394.84212 -394.84212 34.030424 -7.2375181 31.211451 78.11734 -394.84212 0 1676400 -394.84218 -394.84218 -0.31028505 -0.052897791 -0.245942 -0.63201534 -394.84218 0 1676500 -394.84218 -394.84218 -0.53416216 -0.75946755 -0.40649136 -0.43652758 -394.84218 0 1676600 -394.84218 -394.84218 -0.32499462 -0.11615153 -0.42783547 -0.43099686 -394.84218 0 1676700 -394.84218 -394.84218 -0.19322971 -0.30668197 -0.22740776 -0.045599405 -394.84218 0 1676800 -394.84218 -394.84218 0.13523256 0.32822819 0.027249103 0.05022039 -394.84218 0 1676900 -394.84218 -394.84218 0.0026779622 0.00013655423 0.0048536406 0.0030436919 -394.84218 0 1677000 -394.84218 -394.84218 0.00028576763 -0.00020111347 0.00069469316 0.00036372321 -394.84218 0 1677100 -394.84218 -394.84218 1.3777146e-07 9.1671709e-08 -2.9131014e-07 6.1295282e-07 -394.84218 0 1677200 -394.84218 -394.84218 -1.958566e-10 9.4921634e-09 -7.6420381e-09 -2.4376951e-09 -394.84218 0 Loop time of 1.41199 on 1 procs for 869 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.842119431 -394.842177262 -394.842177262 Force two-norm initial, final = 0.103998 1.71518e-11 Force max component initial, final = 0.0939381 1.14156e-11 Final line search alpha, max atom move = 1 1.14156e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2547 | 1.2547 | 1.2547 | 0.0 | 88.86 Neigh | 0.0081162 | 0.0081162 | 0.0081162 | 0.0 | 0.57 Comm | 0.033565 | 0.033565 | 0.033565 | 0.0 | 2.38 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.1145 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1677200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677200 -394.85716 -394.85716 0.3682722 -45.364377 45.925323 0.54387109 -394.85716 0 1677300 -394.85732 -394.85732 -1.6348009 -0.68368384 -1.8096921 -2.4110269 -394.85732 0 1677400 -394.85732 -394.85732 -0.23753763 -0.14501235 -0.36812824 -0.19947228 -394.85732 0 1677500 -394.85732 -394.85732 -0.25184835 -0.65372325 -0.14425302 0.042431232 -394.85732 0 1677600 -394.85732 -394.85732 -0.018119834 -0.012212261 -0.022720954 -0.019426288 -394.85732 0 1677700 -394.85732 -394.85732 -0.0025404577 -0.0042920071 -0.001180614 -0.002148752 -394.85732 0 1677800 -394.85732 -394.85732 -0.00035182403 0.00038281641 -0.00097895958 -0.00045932892 -394.85732 0 1677900 -394.85732 -394.85732 -0.00032246419 0.00034579514 -0.0010475003 -0.00026568741 -394.85732 0 1678000 -394.85732 -394.85732 -6.4657623e-09 -7.1433431e-08 -1.4817064e-08 6.6853208e-08 -394.85732 0 1678034 -394.85732 -394.85732 -2.4182229e-10 8.0390036e-10 -9.2866606e-10 -6.0070116e-10 -394.85732 0 Loop time of 0.847947 on 1 procs for 834 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 = -394.857164372 -394.857323172 -394.857323172 Force two-norm initial, final = 0.0879475 1.038e-11 Force max component initial, final = 0.0552283 2.1617e-12 Final line search alpha, max atom move = 1 2.1617e-12 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75019 | 0.75019 | 0.75019 | 0.0 | 88.47 Neigh | 0.0042479 | 0.0042479 | 0.0042479 | 0.0 | 0.50 Comm | 0.021781 | 0.021781 | 0.021781 | 0.0 | 2.57 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.10 Other | | 0.07076 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1678034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678034 -394.88117 -394.88117 -17.739565 -56.975485 68.196035 -64.439245 -394.88117 0 1678100 -394.88151 -394.88151 2.7945453 3.124398 8.0263181 -2.7670803 -394.88151 0 1678200 -394.88151 -394.88151 0.95908066 1.7504325 1.1363093 -0.009499875 -394.88151 0 1678300 -394.88151 -394.88151 -0.38713624 -0.57601872 0.056720496 -0.64211048 -394.88151 0 1678400 -394.88151 -394.88151 -0.013070889 -0.00023860418 -0.016952179 -0.022021885 -394.88151 0 1678500 -394.88151 -394.88151 -0.0017055829 0.0054599142 -0.029923388 0.019346726 -394.88151 0 1678600 -394.88151 -394.88151 -0.0013976947 -0.0023571749 -0.0023390419 0.00050313274 -394.88151 0 1678700 -394.88151 -394.88151 -0.00028900077 0.00014173723 0.00069574272 -0.0017044823 -394.88151 0 1678800 -394.88151 -394.88151 -4.5042806e-07 3.4274849e-07 3.6361919e-06 -5.3302245e-06 -394.88151 0 1678900 -394.88151 -394.88151 5.4736719e-11 -1.0535261e-09 -3.3214127e-10 1.5498776e-09 -394.88151 0 1679000 -394.88151 -394.88151 4.3536945e-10 9.1357048e-10 1.1519667e-09 -7.5942886e-10 -394.88151 0 1679023 -394.88151 -394.88151 1.0327473e-09 -1.4301494e-10 1.050435e-10 3.1362134e-09 -394.88151 0 Loop time of 1.14356 on 1 procs for 989 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.881166342 -394.881514379 -394.881514379 Force two-norm initial, final = 0.143658 3.91382e-12 Force max component initial, final = 0.0820078 3.77144e-12 Final line search alpha, max atom move = 1 3.77144e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99446 | 0.99446 | 0.99446 | 0.0 | 86.96 Neigh | 0.024025 | 0.024025 | 0.024025 | 0.0 | 2.10 Comm | 0.026435 | 0.026435 | 0.026435 | 0.0 | 2.31 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.02 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.08 Other | | 0.0975 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1679023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679023 -394.91129 -394.91129 -21.281552 -43.956786 97.509868 -117.39774 -394.91129 0 1679100 -394.91184 -394.91184 -1.385628 -1.2437473 -3.3736927 0.46055598 -394.91184 0 1679200 -394.91184 -394.91184 -0.18204801 -0.40631273 0.22919885 -0.36903015 -394.91184 0 1679300 -394.91184 -394.91184 -0.26441113 -0.040494602 -0.9263358 0.17359701 -394.91184 0 1679400 -394.91184 -394.91184 -0.01990136 -0.046260813 0.010130514 -0.023573782 -394.91184 0 1679500 -394.91184 -394.91184 0.05478629 -0.030946594 0.078869637 0.11643583 -394.91184 0 1679600 -394.91184 -394.91184 0.097184513 0.12166517 0.058860841 0.11102753 -394.91184 0 1679700 -394.91184 -394.91184 0.014957591 0.030882786 -0.012929276 0.026919263 -394.91184 0 1679800 -394.91184 -394.91184 -0.0021576764 -0.0013063992 -0.0022703966 -0.0028962333 -394.91184 0 1679900 -394.91184 -394.91184 7.0324363e-05 6.8038941e-05 8.3667382e-05 5.9266765e-05 -394.91184 0 1680000 -394.91184 -394.91184 -2.7584851e-08 -3.1369365e-07 -2.6660208e-07 4.9754118e-07 -394.91184 0 1680100 -394.91184 -394.91184 -1.4087803e-07 -1.7192121e-07 -1.5146457e-07 -9.9248304e-08 -394.91184 0 1680103 -394.91184 -394.91184 1.5644959e-07 1.6606241e-07 1.7250741e-07 1.3077894e-07 -394.91184 0 Loop time of 1.26721 on 1 procs for 1080 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.911294156 -394.911844902 -394.911844902 Force two-norm initial, final = 0.202496 3.29368e-10 Force max component initial, final = 0.141165 2.07378e-10 Final line search alpha, max atom move = 1 2.07378e-10 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0937 | 1.0937 | 1.0937 | 0.0 | 86.31 Neigh | 0.018897 | 0.018897 | 0.018897 | 0.0 | 1.49 Comm | 0.039554 | 0.039554 | 0.039554 | 0.0 | 3.12 Output | 0.010057 | 0.010057 | 0.010057 | 0.0 | 0.79 Modify | 0.0011024 | 0.0011024 | 0.0011024 | 0.0 | 0.09 Other | | 0.1039 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1680103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680103 -394.94486 -394.94486 -28.82711 -29.452785 119.84496 -176.87351 -394.94486 0 1680200 -394.94573 -394.94573 -2.8858503 -0.38958419 -6.1415368 -2.1264298 -394.94573 0 1680300 -394.94574 -394.94574 -0.31663654 -0.017542697 -0.34665411 -0.58571282 -394.94574 0 1680400 -394.94574 -394.94574 -0.10845728 -0.08346327 -0.075836819 -0.16607176 -394.94574 0 1680500 -394.94574 -394.94574 -0.080538499 -0.11530717 0.025332652 -0.15164098 -394.94574 0 1680600 -394.94574 -394.94574 -0.016553504 -0.034816585 -0.00025747557 -0.014586451 -394.94574 0 1680700 -394.94574 -394.94574 -0.0049170928 -0.01200262 -0.0032708627 0.00052220451 -394.94574 0 1680800 -394.94574 -394.94574 -0.0045532465 -0.0055046002 -0.0066113363 -0.0015438028 -394.94574 0 1680900 -394.94574 -394.94574 9.4201175e-05 7.7247101e-05 5.6224262e-05 0.00014913216 -394.94574 0 1680923 -394.94574 -394.94574 -0.00093738554 -0.0010197531 -0.0008592889 -0.00093311457 -394.94574 0 Loop time of 0.824307 on 1 procs for 820 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 = -394.944855703 -394.945742552 -394.945742552 Force two-norm initial, final = 0.27129 1.96433e-06 Force max component initial, final = 0.212663 1.22602e-06 Final line search alpha, max atom move = 1 1.22602e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71442 | 0.71442 | 0.71442 | 0.0 | 86.67 Neigh | 0.019577 | 0.019577 | 0.019577 | 0.0 | 2.37 Comm | 0.022127 | 0.022127 | 0.022127 | 0.0 | 2.68 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.10 Other | | 0.06717 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1680923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680923 -394.98113 -394.98113 -72.249085 -42.001786 105.74806 -280.49353 -394.98113 0 1681000 -394.98296 -394.98296 0.98126541 2.3499076 -2.8016785 3.3955671 -394.98296 0 1681100 -394.983 -394.983 1.4815493 2.2350329 2.2905352 -0.08092029 -394.983 0 1681200 -394.983 -394.983 -0.0327717 -0.016554714 -0.13221596 0.050455569 -394.983 0 1681300 -394.983 -394.983 -0.18966231 -0.025129975 -0.28496699 -0.25888996 -394.983 0 1681400 -394.983 -394.983 -0.025858895 -0.025280112 -0.026650005 -0.025646567 -394.983 0 1681500 -394.983 -394.983 -4.7572775e-06 0.00013271443 4.7687839e-05 -0.0001946741 -394.983 0 1681600 -394.983 -394.983 -9.8662426e-07 -1.1898915e-06 -9.2476197e-07 -8.4521933e-07 -394.983 0 1681700 -394.983 -394.983 1.1820553e-09 -1.6394724e-10 7.2664076e-10 2.9834725e-09 -394.983 0 1681739 -394.983 -394.983 -8.3849068e-09 -1.0455686e-08 -9.7531862e-09 -4.9458484e-09 -394.983 0 Loop time of 1.06638 on 1 procs for 816 steps with 116 atoms 73.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.981127544 -394.982999243 -394.982999243 Force two-norm initial, final = 0.37934 1.84055e-11 Force max component initial, final = 0.337211 1.25675e-11 Final line search alpha, max atom move = 1 1.25675e-11 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9493 | 0.9493 | 0.9493 | 0.0 | 89.02 Neigh | 0.028569 | 0.028569 | 0.028569 | 0.0 | 2.68 Comm | 0.022133 | 0.022133 | 0.022133 | 0.0 | 2.08 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.08 Other | | 0.06542 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1681739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681739 -395.02152 -395.02152 -93.851183 -21.139578 61.893319 -322.30729 -395.02152 0 1681800 -395.02346 -395.02346 12.157935 22.435835 1.7414253 12.296546 -395.02346 0 1681900 -395.02355 -395.02355 1.0047254 1.0134281 0.8296014 1.1711467 -395.02355 0 1682000 -395.02355 -395.02355 0.25722194 -0.091048319 0.21572702 0.64698713 -395.02355 0 1682100 -395.02355 -395.02355 -1.2601436 -0.90980138 -1.1016536 -1.7689758 -395.02355 0 1682200 -395.02355 -395.02355 -0.056381735 -0.059384407 -0.054082773 -0.055678025 -395.02355 0 1682300 -395.02355 -395.02355 -0.022178843 -0.07433909 -0.012746497 0.020549057 -395.02355 0 1682400 -395.02355 -395.02355 -0.00069355481 -0.00013092397 -0.0012019151 -0.00074782533 -395.02355 0 1682500 -395.02355 -395.02355 1.2214834e-05 5.4421356e-05 -2.980066e-05 1.2023804e-05 -395.02355 0 1682600 -395.02355 -395.02355 5.2265795e-08 5.2135912e-08 3.6598626e-08 6.8062848e-08 -395.02355 0 1682700 -395.02355 -395.02355 -9.2329274e-09 -6.6935144e-09 -1.6245747e-08 -4.7595205e-09 -395.02355 0 1682763 -395.02355 -395.02355 1.3614375e-09 5.3130732e-10 -1.5049275e-10 3.7034979e-09 -395.02355 0 Loop time of 1.08449 on 1 procs for 1024 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.021524654 -395.023549272 -395.023549272 Force two-norm initial, final = 0.411483 6.19667e-12 Force max component initial, final = 0.387395 4.45231e-12 Final line search alpha, max atom move = 1 4.45231e-12 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9095 | 0.9095 | 0.9095 | 0.0 | 83.86 Neigh | 0.067292 | 0.067292 | 0.067292 | 0.0 | 6.20 Comm | 0.027474 | 0.027474 | 0.027474 | 0.0 | 2.53 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.02 Modify | 0.00097203 | 0.00097203 | 0.00097203 | 0.0 | 0.09 Other | | 0.07905 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682763 -395.05961 -395.05961 -50.084262 73.928067 13.663074 -237.84393 -395.05961 0 1682800 -395.06052 -395.06052 0.039419688 4.7480567 19.45496 -24.084757 -395.06052 0 1682900 -395.06059 -395.06059 -1.3395397 -3.9367488 0.65419788 -0.73606827 -395.06059 0 1683000 -395.06059 -395.06059 -0.13643746 -0.32494577 -0.48979213 0.40542553 -395.06059 0 1683100 -395.06059 -395.06059 -0.38499452 -0.48764272 -0.22581918 -0.44152167 -395.06059 0 1683200 -395.06059 -395.06059 -0.00010942926 0.00042118033 2.7918265e-05 -0.00077738637 -395.06059 0 1683300 -395.06059 -395.06059 -8.7699776e-05 -4.749341e-05 -8.7489702e-05 -0.00012811622 -395.06059 0 1683400 -395.06059 -395.06059 -0.00014238915 -0.00017315444 -0.00011440127 -0.00013961174 -395.06059 0 1683500 -395.06059 -395.06059 2.3288419e-06 3.3460205e-06 1.567767e-06 2.0727381e-06 -395.06059 0 1683600 -395.06059 -395.06059 3.5872519e-09 2.2181799e-09 3.6226999e-09 4.9208759e-09 -395.06059 0 1683700 -395.06059 -395.06059 4.120868e-09 3.9603441e-09 3.2290947e-09 5.1731652e-09 -395.06059 0 1683800 -395.06059 -395.06059 1.3403232e-09 4.5660983e-09 -1.0092399e-09 4.6411124e-10 -395.06059 0 1683813 -395.06059 -395.06059 -6.174548e-10 -1.8477297e-09 -1.0502088e-09 1.0455741e-09 -395.06059 0 Loop time of 0.974671 on 1 procs for 1050 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 = -395.059608014 -395.060587567 -395.060587567 Force two-norm initial, final = 0.310376 2.93503e-12 Force max component initial, final = 0.285809 2.21966e-12 Final line search alpha, max atom move = 1 2.21966e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84212 | 0.84212 | 0.84212 | 0.0 | 86.40 Neigh | 0.026917 | 0.026917 | 0.026917 | 0.0 | 2.76 Comm | 0.026494 | 0.026494 | 0.026494 | 0.0 | 2.72 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.10 Other | | 0.07798 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1683813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683813 -395.08748 -395.08748 -0.53156527 185.27426 -23.250661 -163.6183 -395.08748 0 1683900 -395.08795 -395.08795 2.9392279 3.6265598 7.3235814 -2.1324575 -395.08795 0 1684000 -395.08795 -395.08795 -0.1198634 -0.90448014 -0.085458718 0.63034867 -395.08795 0 1684100 -395.08795 -395.08795 0.07352238 0.47234265 0.10421096 -0.35598647 -395.08795 0 1684200 -395.08795 -395.08795 0.094698501 0.19842596 0.1317318 -0.046062256 -395.08795 0 1684300 -395.08795 -395.08795 -0.17402247 -0.11596108 -0.14710109 -0.25900524 -395.08795 0 1684400 -395.08795 -395.08795 0.00017565969 5.3014953e-05 9.0651029e-05 0.00038331308 -395.08795 0 1684500 -395.08795 -395.08795 -7.6908928e-06 9.6415353e-06 -4.6177054e-06 -2.8096508e-05 -395.08795 0 1684600 -395.08795 -395.08795 -1.2203225e-08 -3.2666204e-08 -1.0775157e-08 6.8316867e-09 -395.08795 0 1684672 -395.08795 -395.08795 7.5299923e-10 -5.3826461e-10 1.342265e-09 1.4549973e-09 -395.08795 0 Loop time of 0.833841 on 1 procs for 859 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 = -395.087481428 -395.087954856 -395.087954856 Force two-norm initial, final = 0.302617 4.27109e-12 Force max component initial, final = 0.222608 1.74855e-12 Final line search alpha, max atom move = 1 1.74855e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71015 | 0.71015 | 0.71015 | 0.0 | 85.17 Neigh | 0.031183 | 0.031183 | 0.031183 | 0.0 | 3.74 Comm | 0.023208 | 0.023208 | 0.023208 | 0.0 | 2.78 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00079179 | 0.00079179 | 0.00079179 | 0.0 | 0.09 Other | | 0.06835 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 1684672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684672 -395.10432 -395.10432 20.952826 210.36875 -33.157799 -114.35247 -395.10432 0 1684700 -395.10454 -395.10454 7.3143404 2.6846333 20.253451 -0.99506281 -395.10454 0 1684800 -395.10457 -395.10457 0.015376446 1.7678598 6.0364278 -7.7581583 -395.10457 0 1684900 -395.10457 -395.10457 -0.12458921 -0.10172939 -0.10145213 -0.17058611 -395.10457 0 1685000 -395.10457 -395.10457 0.013464296 0.022098092 0.0059883947 0.012306402 -395.10457 0 1685100 -395.10457 -395.10457 0.0010401384 0.00061962713 -0.00033221815 0.0028330063 -395.10457 0 1685200 -395.10457 -395.10457 -0.00081937682 -0.0007926615 -0.00082743551 -0.00083803347 -395.10457 0 1685300 -395.10457 -395.10457 2.381978e-07 1.8114974e-06 -1.3581552e-06 2.6125113e-07 -395.10457 0 1685366 -395.10457 -395.10457 6.8677361e-07 4.2550226e-07 8.6307633e-07 7.7174223e-07 -395.10457 0 Loop time of 0.682324 on 1 procs for 694 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 = -395.104321315 -395.104568673 -395.104568673 Force two-norm initial, final = 0.292068 1.48372e-09 Force max component initial, final = 0.252745 1.03706e-09 Final line search alpha, max atom move = 1 1.03706e-09 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57524 | 0.57524 | 0.57524 | 0.0 | 84.31 Neigh | 0.030126 | 0.030126 | 0.030126 | 0.0 | 4.42 Comm | 0.019773 | 0.019773 | 0.019773 | 0.0 | 2.90 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.02 Modify | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.10 Other | | 0.05637 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685366 -395.11429 -395.11429 12.906204 141.40928 -27.988887 -74.701777 -395.11429 0 1685400 -395.11437 -395.11437 2.2738128 1.6378683 3.3405955 1.8429748 -395.11437 0 1685500 -395.11438 -395.11438 -0.12110415 -0.92879248 0.64960983 -0.084129813 -395.11438 0 1685600 -395.11438 -395.11438 0.00021744537 0.29947984 -0.34374033 0.044912832 -395.11438 0 1685700 -395.11438 -395.11438 -0.0338053 -0.04693327 -0.019957483 -0.034525145 -395.11438 0 1685800 -395.11438 -395.11438 0.00047452005 0.00025396552 0.0011066292 6.2965417e-05 -395.11438 0 1685900 -395.11438 -395.11438 0.00015226708 0.00017850935 0.00015691879 0.00012137309 -395.11438 0 1686000 -395.11438 -395.11438 0.0001300754 0.00014931766 5.7684483e-05 0.00018322407 -395.11438 0 1686100 -395.11438 -395.11438 -4.0881996e-06 -1.1105019e-05 -2.0392901e-06 8.7970988e-07 -395.11438 0 1686163 -395.11438 -395.11438 -2.4888541e-08 -8.5776712e-08 2.3942558e-09 8.7168335e-09 -395.11438 0 Loop time of 0.73654 on 1 procs for 797 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 = -395.114291328 -395.114381679 -395.114381679 Force two-norm initial, final = 0.195684 1.05695e-10 Force max component initial, final = 0.169891 1.03029e-10 Final line search alpha, max atom move = 1 1.03029e-10 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63838 | 0.63838 | 0.63838 | 0.0 | 86.67 Neigh | 0.015115 | 0.015115 | 0.015115 | 0.0 | 2.05 Comm | 0.020836 | 0.020836 | 0.020836 | 0.0 | 2.83 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.001565 | 0.001565 | 0.001565 | 0.0 | 0.21 Other | | 0.0605 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1686163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686163 -395.12068 -395.12068 -0.41993985 45.781951 -21.411345 -25.630426 -395.12068 0 1686200 -395.12069 -395.12069 -1.0665622 -0.46381718 -1.2397646 -1.4961049 -395.12069 0 1686300 -395.12069 -395.12069 0.054631198 -0.13889479 -0.039199426 0.34198781 -395.12069 0 1686400 -395.1207 -395.1207 -0.43165017 -0.53523607 -0.31333446 -0.44637997 -395.1207 0 1686500 -395.1207 -395.1207 -0.0063514311 -0.010370756 -0.022940307 0.014256769 -395.1207 0 1686574 -395.1207 -395.1207 0.0035995264 0.007311017 0.0079371493 -0.0044495872 -395.1207 0 Loop time of 0.373204 on 1 procs for 411 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 = -395.120682068 -395.120695106 -395.120695106 Force two-norm initial, final = 0.0687239 1.65001e-05 Force max component initial, final = 0.0550028 9.53611e-06 Final line search alpha, max atom move = 1 9.53611e-06 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32922 | 0.32922 | 0.32922 | 0.0 | 88.22 Neigh | 0.0021083 | 0.0021083 | 0.0021083 | 0.0 | 0.56 Comm | 0.01002 | 0.01002 | 0.01002 | 0.0 | 2.68 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.02 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.10 Other | | 0.0314 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1686574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686574 -395.12302 -395.12302 -13.506869 -51.687857 -12.714869 23.882119 -395.12302 0 1686600 -395.1231 -395.1231 -0.63613436 -0.66372832 -0.60883579 -0.63583899 -395.1231 0 1686700 -395.1231 -395.1231 0.050937834 0.64157518 -0.3245149 -0.16424678 -395.1231 0 1686800 -395.1231 -395.1231 0.013955014 -0.068533638 0.01171608 0.098682602 -395.1231 0 1686900 -395.1231 -395.1231 0.0084439927 -0.029705071 0.022485521 0.032551528 -395.1231 0 1687000 -395.1231 -395.1231 0.0049363268 0.010043772 0.004240181 0.00052502727 -395.1231 0 1687100 -395.1231 -395.1231 2.2803303e-06 -5.2700804e-06 1.1640701e-05 4.7037045e-07 -395.1231 0 1687122 -395.1231 -395.1231 1.8689659e-07 2.6718061e-06 -6.9363884e-06 4.8252721e-06 -395.1231 0 Loop time of 0.578523 on 1 procs for 548 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.123019302 -395.123100487 -395.123100487 Force two-norm initial, final = 0.0755578 2.55809e-08 Force max component initial, final = 0.0620982 8.33328e-09 Final line search alpha, max atom move = 1 8.33328e-09 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49606 | 0.49606 | 0.49606 | 0.0 | 85.75 Neigh | 0.0057931 | 0.0057931 | 0.0057931 | 0.0 | 1.00 Comm | 0.020613 | 0.020613 | 0.020613 | 0.0 | 3.56 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.02 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.09 Other | | 0.05542 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1687122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687122 -395.11704 -395.11704 -31.72872 -147.22456 -5.7269323 57.765332 -395.11704 0 1687200 -395.11725 -395.11725 -0.080731189 -0.0043736335 -0.48415432 0.24633438 -395.11725 0 1687300 -395.11725 -395.11725 0.95699853 1.4087388 1.1512852 0.31097162 -395.11725 0 1687400 -395.11725 -395.11725 -0.098961005 0.24522773 -0.2983969 -0.24371384 -395.11725 0 1687500 -395.11725 -395.11725 -0.00075171287 -0.0051330023 0.0002548099 0.0026230538 -395.11725 0 1687600 -395.11725 -395.11725 -1.3523228e-05 -0.00015470397 -2.3307239e-05 0.00013744152 -395.11725 0 1687700 -395.11725 -395.11725 5.5376937e-05 6.6647605e-05 6.5089345e-05 3.4393861e-05 -395.11725 0 1687800 -395.11725 -395.11725 -6.983896e-06 -4.9000531e-07 -7.2147105e-06 -1.3246972e-05 -395.11725 0 1687900 -395.11725 -395.11725 1.8489958e-08 1.7640859e-08 1.6585591e-08 2.1243425e-08 -395.11725 0 1688000 -395.11725 -395.11725 -1.5967101e-09 3.9723236e-10 -3.6909033e-09 -1.4964595e-09 -395.11725 0 1688094 -395.11725 -395.11725 1.7186081e-09 7.4816325e-10 2.6730022e-09 1.7346588e-09 -395.11725 0 Loop time of 0.956454 on 1 procs for 972 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 = -395.117042443 -395.11725071 -395.11725071 Force two-norm initial, final = 0.195206 4.64151e-12 Force max component initial, final = 0.176877 3.21105e-12 Final line search alpha, max atom move = 1 3.21105e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84219 | 0.84219 | 0.84219 | 0.0 | 88.05 Neigh | 0.009892 | 0.009892 | 0.009892 | 0.0 | 1.03 Comm | 0.025356 | 0.025356 | 0.025356 | 0.0 | 2.65 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.000911 | 0.000911 | 0.000911 | 0.0 | 0.10 Other | | 0.07791 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1688094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688094 -395.09764 -395.09764 -46.892155 -209.73089 -20.027979 89.082404 -395.09764 0 1688100 -395.09791 -395.09791 -136.56147 -239.07594 -43.583517 -127.02496 -395.09791 0 1688200 -395.09799 -395.09799 0.68689166 1.2436628 0.29523045 0.52178171 -395.09799 0 1688300 -395.09799 -395.09799 -0.32606164 -0.61114369 0.047629027 -0.41467024 -395.09799 0 1688400 -395.09799 -395.09799 0.013122905 0.021335053 0.019534128 -0.0015004659 -395.09799 0 1688477 -395.09799 -395.09799 -0.00030819446 0.00029549919 0.0011685742 -0.0023886567 -395.09799 0 Loop time of 0.361473 on 1 procs for 383 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 = -395.097644284 -395.097990262 -395.097990262 Force two-norm initial, final = 0.280704 5.55918e-06 Force max component initial, final = 0.251966 2.86906e-06 Final line search alpha, max atom move = 1 2.86906e-06 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30998 | 0.30998 | 0.30998 | 0.0 | 85.75 Neigh | 0.010979 | 0.010979 | 0.010979 | 0.0 | 3.04 Comm | 0.010922 | 0.010922 | 0.010922 | 0.0 | 3.02 Output | 7.6532e-05 | 7.6532e-05 | 7.6532e-05 | 0.0 | 0.02 Modify | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.10 Other | | 0.02916 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 26 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 : 1688477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688477 -395.06431 -395.06431 -2.2423336 -137.90071 -46.536306 177.71002 -395.06431 0 1688500 -395.06504 -395.06504 2.1346998 0.9846786 1.8190362 3.6003847 -395.06504 0 1688600 -395.06508 -395.06508 4.7842886 2.6210581 6.7162392 5.0155685 -395.06508 0 1688700 -395.06509 -395.06509 -0.31875706 -0.33930649 -0.43766689 -0.17929781 -395.06509 0 1688800 -395.06509 -395.06509 0.10495427 0.13024272 0.066480023 0.11814006 -395.06509 0 1688900 -395.06509 -395.06509 -0.00077721935 -0.00041923192 -0.00067794513 -0.001234481 -395.06509 0 1689000 -395.06509 -395.06509 -0.00057943148 -0.00050987373 -0.0014228253 0.00019440454 -395.06509 0 1689100 -395.06509 -395.06509 7.2195242e-06 -0.00032075452 0.00024779088 9.4622208e-05 -395.06509 0 1689200 -395.06509 -395.06509 2.1498882e-06 8.7261758e-06 1.0159065e-05 -1.2435576e-05 -395.06509 0 1689300 -395.06509 -395.06509 -1.085017e-08 5.7143068e-07 2.6448233e-07 -8.6846352e-07 -395.06509 0 1689400 -395.06509 -395.06509 1.3473901e-08 2.9044881e-08 3.4907351e-09 7.8860875e-09 -395.06509 0 1689415 -395.06509 -395.06509 -1.6975336e-08 -2.2132957e-08 -1.3368367e-08 -1.5424685e-08 -395.06509 0 Loop time of 0.948251 on 1 procs for 938 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 = -395.064310413 -395.065086085 -395.065086085 Force two-norm initial, final = 0.288986 3.81568e-11 Force max component initial, final = 0.213487 2.65948e-11 Final line search alpha, max atom move = 1 2.65948e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.813 | 0.813 | 0.813 | 0.0 | 85.74 Neigh | 0.026881 | 0.026881 | 0.026881 | 0.0 | 2.83 Comm | 0.026496 | 0.026496 | 0.026496 | 0.0 | 2.79 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.10 Other | | 0.08072 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 58 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 : 1689415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689415 -395.10536 -395.10536 -43.013402 -47.987958 109.01652 -190.06876 -395.10536 0 1689500 -395.1058 -395.1058 0.075936066 4.7775461 0.44294124 -4.9926792 -395.1058 0 1689600 -395.10581 -395.10581 -0.83353652 -0.34647485 -0.14340677 -2.0107279 -395.10581 0 1689700 -395.10581 -395.10581 -0.19041698 -0.53668919 -0.37155998 0.33699822 -395.10581 0 1689800 -395.10581 -395.10581 0.0037114386 0.0041231692 -0.057822567 0.064833714 -395.10581 0 1689900 -395.10581 -395.10581 0.002682618 0.0020728514 0.00099640972 0.0049785929 -395.10581 0 1690000 -395.10581 -395.10581 0.0011769358 -0.001708344 0.0043737203 0.00086543111 -395.10581 0 1690100 -395.10581 -395.10581 0.00030845421 8.5229365e-05 0.00039457104 0.00044556224 -395.10581 0 1690200 -395.10581 -395.10581 -2.6035096e-08 -4.0786305e-08 -1.7612552e-08 -1.9706432e-08 -395.10581 0 1690300 -395.10581 -395.10581 -6.0902401e-09 -2.7933013e-09 -9.1291705e-09 -6.3482485e-09 -395.10581 0 1690400 -395.10581 -395.10581 -3.040003e-09 -5.8157712e-09 -2.4578097e-09 -8.4642798e-10 -395.10581 0 1690414 -395.10581 -395.10581 2.4309586e-09 1.7349291e-09 3.4025682e-09 2.1553786e-09 -395.10581 0 Loop time of 0.93523 on 1 procs for 999 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 = -395.105359968 -395.105811403 -395.105811403 Force two-norm initial, final = 0.275451 5.37014e-12 Force max component initial, final = 0.228338 4.08662e-12 Final line search alpha, max atom move = 1 4.08662e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81337 | 0.81337 | 0.81337 | 0.0 | 86.97 Neigh | 0.018792 | 0.018792 | 0.018792 | 0.0 | 2.01 Comm | 0.025853 | 0.025853 | 0.025853 | 0.0 | 2.76 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.10 Other | | 0.07606 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1690414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690414 -395.06635 -395.06635 61.025866 -34.597866 -54.116225 271.79169 -395.06635 0 1690500 -395.06772 -395.06772 -1.5174403 7.5643478 -5.2169984 -6.8996704 -395.06772 0 1690600 -395.06773 -395.06773 3.5918303 3.0319957 4.7038882 3.0396072 -395.06773 0 1690700 -395.06773 -395.06773 -0.28395788 0.75977074 -0.34744365 -1.2642007 -395.06773 0 1690800 -395.06773 -395.06773 -0.012928056 -0.022804245 0.013561642 -0.029541564 -395.06773 0 1690891 -395.06773 -395.06773 0.0018306739 0.011979069 -0.0052907571 -0.0011962907 -395.06773 0 Loop time of 0.479685 on 1 procs for 477 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 = -395.066346434 -395.067727837 -395.067727837 Force two-norm initial, final = 0.353263 1.64363e-05 Force max component initial, final = 0.326496 1.4393e-05 Final line search alpha, max atom move = 1 1.4393e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40233 | 0.40233 | 0.40233 | 0.0 | 83.87 Neigh | 0.024106 | 0.024106 | 0.024106 | 0.0 | 5.03 Comm | 0.014148 | 0.014148 | 0.014148 | 0.0 | 2.95 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.09 Other | | 0.03858 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1690891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690891 -395.02399 -395.02399 99.31927 23.201726 -81.364899 356.12098 -395.02399 0 1690900 -395.02558 -395.02558 23.632841 29.816264 25.246093 15.836165 -395.02558 0 1691000 -395.02606 -395.02606 7.1192954 12.556701 -7.5774716 16.378657 -395.02606 0 1691100 -395.02607 -395.02607 -0.025088846 -0.01555592 0.22421615 -0.28392677 -395.02607 0 1691200 -395.02607 -395.02607 -0.11464747 -0.18425512 -0.0092004896 -0.15048681 -395.02607 0 1691300 -395.02607 -395.02607 -0.019750076 -0.0066409001 -0.012104763 -0.040504566 -395.02607 0 1691400 -395.02607 -395.02607 -0.018802125 -0.041836986 -0.011545978 -0.003023411 -395.02607 0 1691500 -395.02607 -395.02607 -0.016656047 -0.02909906 -0.0093058113 -0.011563268 -395.02607 0 1691600 -395.02607 -395.02607 0.0001104885 0.0082804928 -0.003832324 -0.0041167033 -395.02607 0 1691660 -395.02607 -395.02607 -0.0053168631 -0.0048724032 -0.0071407225 -0.0039374636 -395.02607 0 Loop time of 0.710971 on 1 procs for 769 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 = -395.023986857 -395.026074955 -395.026074955 Force two-norm initial, final = 0.459382 1.20519e-05 Force max component initial, final = 0.427843 8.58179e-06 Final line search alpha, max atom move = 1 8.58179e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60188 | 0.60188 | 0.60188 | 0.0 | 84.66 Neigh | 0.033645 | 0.033645 | 0.033645 | 0.0 | 4.73 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 2.81 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.02 Modify | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.10 Other | | 0.05467 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1691660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691660 -394.98219 -394.98219 74.141812 16.491411 -93.692208 299.62623 -394.98219 0 1691700 -394.98347 -394.98347 -21.649646 11.508399 -38.191052 -38.266285 -394.98347 0 1691800 -394.98354 -394.98354 -1.1539961 -1.5581448 -0.81396498 -1.0898784 -394.98354 0 1691900 -394.98354 -394.98354 0.4424544 0.37824585 0.39598198 0.55313536 -394.98354 0 1692000 -394.98354 -394.98354 0.24638234 0.64494878 0.62257399 -0.52837574 -394.98354 0 1692100 -394.98354 -394.98354 -0.046577701 0.0057032344 -0.030343248 -0.11509309 -394.98354 0 1692200 -394.98354 -394.98354 -0.029890859 -0.019419444 -0.049675664 -0.020577468 -394.98354 0 1692300 -394.98354 -394.98354 -0.04585911 0.020285227 -0.10119435 -0.056668206 -394.98354 0 1692400 -394.98354 -394.98354 -0.01525333 -0.02036169 0.0011725428 -0.026570844 -394.98354 0 1692500 -394.98354 -394.98354 -0.093745706 -0.081685544 -0.073522566 -0.12602901 -394.98354 0 1692600 -394.98354 -394.98354 -0.032503258 -0.035066637 -0.036792226 -0.025650911 -394.98354 0 1692700 -394.98354 -394.98354 -0.0014402959 -0.00089193959 -0.0014630067 -0.0019659414 -394.98354 0 1692800 -394.98354 -394.98354 -3.6286143e-06 -4.2179927e-06 -2.6722521e-06 -3.9955979e-06 -394.98354 0 1692813 -394.98354 -394.98354 3.5903224e-06 2.0996955e-05 -1.986566e-06 -8.2394222e-06 -394.98354 0 Loop time of 1.09082 on 1 procs for 1153 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982187732 -394.983537487 -394.983537487 Force two-norm initial, final = 0.392603 2.88574e-08 Force max component initial, final = 0.360028 2.52329e-08 Final line search alpha, max atom move = 1 2.52329e-08 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94057 | 0.94057 | 0.94057 | 0.0 | 86.23 Neigh | 0.029422 | 0.029422 | 0.029422 | 0.0 | 2.70 Comm | 0.030261 | 0.030261 | 0.030261 | 0.0 | 2.77 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.02 Modify | 0.0011444 | 0.0011444 | 0.0011444 | 0.0 | 0.10 Other | | 0.08919 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1692813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692813 -394.93949 -394.93949 71.470868 23.982007 -71.028651 261.45925 -394.93949 0 1692900 -394.94044 -394.94044 2.9403642 14.887813 -0.3634232 -5.7032972 -394.94044 0 1693000 -394.94044 -394.94044 -0.27925439 -0.27999938 -0.4988312 -0.058932613 -394.94044 0 1693100 -394.94045 -394.94045 -0.074944744 -0.12771223 -0.015534486 -0.081587514 -394.94045 0 1693200 -394.94045 -394.94045 0.050543179 0.069786713 0.1872318 -0.10538897 -394.94045 0 1693300 -394.94045 -394.94045 0.021274559 0.00019776584 -0.014327829 0.07795374 -394.94045 0 1693400 -394.94045 -394.94045 0.077269059 0.062589378 0.062980461 0.10623734 -394.94045 0 1693500 -394.94045 -394.94045 0.00080674288 -0.043039116 0.033264901 0.012194443 -394.94045 0 1693600 -394.94045 -394.94045 -0.0016801856 -0.0031810138 -0.00069254001 -0.001167003 -394.94045 0 1693700 -394.94045 -394.94045 -0.00031135526 -0.0025706778 0.00068438053 0.00095223151 -394.94045 0 1693783 -394.94045 -394.94045 5.7075853e-05 5.685969e-05 -5.0037012e-05 0.00016440488 -394.94045 0 Loop time of 0.885754 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 = -394.939492162 -394.940445055 -394.940445055 Force two-norm initial, final = 0.338424 2.21276e-07 Force max component initial, final = 0.314205 1.97545e-07 Final line search alpha, max atom move = 1 1.97545e-07 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76676 | 0.76676 | 0.76676 | 0.0 | 86.57 Neigh | 0.022722 | 0.022722 | 0.022722 | 0.0 | 2.57 Comm | 0.024041 | 0.024041 | 0.024041 | 0.0 | 2.71 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00091743 | 0.00091743 | 0.00091743 | 0.0 | 0.10 Other | | 0.07115 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1693783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693783 -394.89886 -394.89886 85.031429 47.514302 -39.35664 246.93663 -394.89886 0 1693800 -394.89953 -394.89953 -82.984643 -116.87654 -93.282581 -38.794805 -394.89953 0 1693900 -394.89965 -394.89965 -0.23808046 0.68373287 -0.25326703 -1.1447072 -394.89965 0 1694000 -394.89965 -394.89965 0.027263724 0.1760338 0.0021654216 -0.096408044 -394.89965 0 1694100 -394.89965 -394.89965 0.10659527 0.075180232 0.085818042 0.15878754 -394.89965 0 1694200 -394.89965 -394.89965 -0.0012387766 0.0045253521 -0.005462115 -0.0027795668 -394.89965 0 1694300 -394.89965 -394.89965 -3.7670755e-05 -3.8468558e-05 -4.1910304e-05 -3.2633402e-05 -394.89965 0 1694305 -394.89965 -394.89965 1.0492937e-05 6.7683417e-05 0.00014920944 -0.00018541404 -394.89965 0 Loop time of 0.507935 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 = -394.898863216 -394.899651849 -394.899651849 Force two-norm initial, final = 0.315348 3.002e-07 Force max component initial, final = 0.296788 2.22827e-07 Final line search alpha, max atom move = 1 2.22827e-07 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42855 | 0.42855 | 0.42855 | 0.0 | 84.37 Neigh | 0.023734 | 0.023734 | 0.023734 | 0.0 | 4.67 Comm | 0.014157 | 0.014157 | 0.014157 | 0.0 | 2.79 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.02 Modify | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.20 Other | | 0.04039 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 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 : 1694305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694305 -394.8643 -394.8643 97.091446 68.836618 -13.816888 236.25461 -394.8643 0 1694400 -394.86492 -394.86492 1.5640679 4.0710472 3.3878611 -2.7667045 -394.86492 0 1694500 -394.86493 -394.86493 1.4873011 1.2776287 1.6340977 1.5501769 -394.86493 0 1694600 -394.86493 -394.86493 -0.38950876 -0.7874216 -0.52275923 0.14165453 -394.86493 0 1694700 -394.86493 -394.86493 0.13923335 0.2999693 0.21149186 -0.093761129 -394.86493 0 1694800 -394.86493 -394.86493 -0.059465511 -0.10350039 -0.054723211 -0.020172934 -394.86493 0 1694900 -394.86493 -394.86493 -0.01561027 -0.0093336594 -0.024349075 -0.013148075 -394.86493 0 1695000 -394.86493 -394.86493 -0.0020130904 -0.004501467 0.0006495343 -0.0021873384 -394.86493 0 Loop time of 0.719012 on 1 procs for 695 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 = -394.864295243 -394.864931653 -394.864931653 Force two-norm initial, final = 0.303123 6.29191e-06 Force max component initial, final = 0.28399 5.4115e-06 Final line search alpha, max atom move = 1 5.4115e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.609 | 0.609 | 0.609 | 0.0 | 84.70 Neigh | 0.029862 | 0.029862 | 0.029862 | 0.0 | 4.15 Comm | 0.020117 | 0.020117 | 0.020117 | 0.0 | 2.80 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.02 Modify | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.10 Other | | 0.05918 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1695000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695000 -394.83919 -394.83919 95.966883 70.570803 1.1685338 216.16131 -394.83919 0 1695100 -394.83962 -394.83962 6.0026326 2.23252 13.541142 2.2342355 -394.83962 0 1695200 -394.83962 -394.83962 -0.1486972 0.29569724 0.25831965 -1.0001085 -394.83962 0 1695300 -394.83962 -394.83962 -0.25539754 -0.29575553 0.051920905 -0.52235799 -394.83962 0 1695400 -394.83962 -394.83962 0.062869435 0.077955301 0.045834889 0.064818114 -394.83962 0 1695500 -394.83962 -394.83962 -0.00049308668 0.00077016975 -0.014315107 0.012065677 -394.83962 0 1695600 -394.83962 -394.83962 -0.0053465076 -0.014458886 0.016465601 -0.018046238 -394.83962 0 1695700 -394.83962 -394.83962 0.0038967325 0.00026846103 0.0052680696 0.0061536667 -394.83962 0 1695783 -394.83962 -394.83962 0.0007239963 -0.0018164372 0.0025583914 0.0014300347 -394.83962 0 Loop time of 0.777211 on 1 procs for 783 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 = -394.839190038 -394.839620864 -394.839620864 Force two-norm initial, final = 0.277363 4.18636e-06 Force max component initial, final = 0.259879 3.0766e-06 Final line search alpha, max atom move = 1 3.0766e-06 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66999 | 0.66999 | 0.66999 | 0.0 | 86.20 Neigh | 0.021735 | 0.021735 | 0.021735 | 0.0 | 2.80 Comm | 0.021627 | 0.021627 | 0.021627 | 0.0 | 2.78 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.10 Other | | 0.06298 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1695783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695783 -394.82562 -394.82562 79.267287 50.97046 11.534681 175.29672 -394.82562 0 1695800 -394.82576 -394.82576 -42.555862 -60.684371 -27.879924 -39.103292 -394.82576 0 1695900 -394.82582 -394.82582 0.0062488626 -1.0383157 1.1487957 -0.091733425 -394.82582 0 1696000 -394.82582 -394.82582 -0.19364184 0.066618789 -0.37206678 -0.27547754 -394.82582 0 1696100 -394.82582 -394.82582 -0.023574463 0.00055497932 -0.041865507 -0.029412862 -394.82582 0 1696164 -394.82582 -394.82582 -0.010533385 -0.0039270121 -0.015509439 -0.012163705 -394.82582 0 Loop time of 0.391315 on 1 procs for 381 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 = -394.825615278 -394.825821178 -394.825821178 Force two-norm initial, final = 0.221521 2.92986e-05 Force max component initial, final = 0.210783 1.86527e-05 Final line search alpha, max atom move = 1 1.86527e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32841 | 0.32841 | 0.32841 | 0.0 | 83.92 Neigh | 0.020851 | 0.020851 | 0.020851 | 0.0 | 5.33 Comm | 0.010941 | 0.010941 | 0.010941 | 0.0 | 2.80 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.02 Modify | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.09 Other | | 0.0307 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 50 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 : 1696164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696164 -394.82412 -394.82412 46.915266 11.522323 21.577382 107.64609 -394.82412 0 1696200 -394.82418 -394.82418 -1.04088 -4.1072497 -0.13928241 1.1238922 -394.82418 0 1696300 -394.82419 -394.82419 0.18972701 0.12273073 0.17208692 0.27436338 -394.82419 0 1696400 -394.82419 -394.82419 -0.14741667 0.0372699 -0.42008809 -0.059431826 -394.82419 0 1696500 -394.82419 -394.82419 -0.051017052 0.014502985 -0.067519943 -0.1000342 -394.82419 0 1696600 -394.82419 -394.82419 -0.0012807273 -0.0012367593 0.0032939785 -0.005899401 -394.82419 0 1696700 -394.82419 -394.82419 -0.003120255 -0.0031805982 -0.0040952277 -0.0020849391 -394.82419 0 1696800 -394.82419 -394.82419 -0.0011171299 -0.0025787818 0.00064822642 -0.0014208342 -394.82419 0 1696900 -394.82419 -394.82419 -0.0011173112 -0.0037772553 0.0006243645 -0.0001990427 -394.82419 0 1697000 -394.82419 -394.82419 9.3195085e-07 -5.938623e-06 3.6145566e-07 8.3730199e-06 -394.82419 0 1697100 -394.82419 -394.82419 -3.7047997e-09 -1.1654323e-08 1.3312403e-09 -7.9131674e-10 -394.82419 0 1697157 -394.82419 -394.82419 4.1104099e-09 5.0242202e-09 3.4881345e-09 3.818875e-09 -394.82419 0 Loop time of 0.946593 on 1 procs for 993 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 = -394.824123612 -394.824187226 -394.824187226 Force two-norm initial, final = 0.133785 9.23807e-12 Force max component initial, final = 0.129454 6.04261e-12 Final line search alpha, max atom move = 1 6.04261e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82992 | 0.82992 | 0.82992 | 0.0 | 87.67 Neigh | 0.01346 | 0.01346 | 0.01346 | 0.0 | 1.42 Comm | 0.025584 | 0.025584 | 0.025584 | 0.0 | 2.70 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00092602 | 0.00092602 | 0.00092602 | 0.0 | 0.10 Other | | 0.07648 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 34 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 : 1697157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697157 -394.834 -394.834 8.3196935 -33.775744 32.558787 26.176037 -394.834 0 1697200 -394.8341 -394.8341 3.771961 3.4560497 2.126761 5.7330724 -394.8341 0 1697300 -394.8341 -394.8341 0.894641 0.76674369 1.7291873 0.18799202 -394.8341 0 1697400 -394.8341 -394.8341 0.42709138 0.86535327 0.45111794 -0.035197078 -394.8341 0 1697500 -394.8341 -394.8341 0.17246108 0.17998231 0.022255087 0.31514585 -394.8341 0 1697600 -394.8341 -394.8341 -0.17249395 -0.16470748 -0.16532952 -0.18744484 -394.8341 0 1697700 -394.8341 -394.8341 -0.091144201 -0.14081362 -0.12837716 -0.0042418229 -394.8341 0 1697800 -394.8341 -394.8341 -0.0036520185 -0.0045666603 -0.0040253335 -0.0023640619 -394.8341 0 1697900 -394.8341 -394.8341 -0.0054270585 -0.0046737868 -0.0069339783 -0.0046734103 -394.8341 0 1698000 -394.8341 -394.8341 -5.8039984e-05 -7.2739591e-05 -4.7143548e-05 -5.4236812e-05 -394.8341 0 1698100 -394.8341 -394.8341 2.1279819e-08 4.3080144e-09 3.8150853e-08 2.138059e-08 -394.8341 0 1698200 -394.8341 -394.8341 1.1561072e-08 -1.0064277e-09 -1.8075147e-08 5.3764791e-08 -394.8341 0 1698219 -394.8341 -394.8341 -1.438125e-08 -3.4484788e-08 3.1937857e-09 -1.1852749e-08 -394.8341 0 Loop time of 0.992681 on 1 procs for 1062 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 = -394.834002279 -394.834104759 -394.834104759 Force two-norm initial, final = 0.0730033 4.47086e-11 Force max component initial, final = 0.0406209 4.14764e-11 Final line search alpha, max atom move = 1 4.14764e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87746 | 0.87746 | 0.87746 | 0.0 | 88.39 Neigh | 0.0061061 | 0.0061061 | 0.0061061 | 0.0 | 0.62 Comm | 0.026926 | 0.026926 | 0.026926 | 0.0 | 2.71 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.02 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.10 Other | | 0.08103 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698219 -394.85377 -394.85377 -19.158291 -58.872314 48.715159 -47.317717 -394.85377 0 1698300 -394.85406 -394.85406 -0.72934609 -0.092639154 -0.39727702 -1.6981221 -394.85406 0 1698400 -394.85406 -394.85406 -0.30371884 -0.39083632 0.081575222 -0.60189543 -394.85406 0 1698500 -394.85406 -394.85406 -0.39493171 0.06208868 -0.41526057 -0.83162325 -394.85406 0 1698600 -394.85406 -394.85406 -0.021852024 -0.031468797 -0.0080382855 -0.026048989 -394.85406 0 1698700 -394.85406 -394.85406 -0.0071508123 -0.0055458423 -0.008144759 -0.0077618355 -394.85406 0 1698703 -394.85406 -394.85406 0.034897743 0.0012609847 0.05771292 0.045719325 -394.85406 0 Loop time of 0.460553 on 1 procs for 484 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 = -394.853769299 -394.854058773 -394.854058773 Force two-norm initial, final = 0.120267 8.86905e-05 Force max component initial, final = 0.0708026 6.93972e-05 Final line search alpha, max atom move = 1 6.93972e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40313 | 0.40313 | 0.40313 | 0.0 | 87.53 Neigh | 0.0095267 | 0.0095267 | 0.0095267 | 0.0 | 2.07 Comm | 0.012018 | 0.012018 | 0.012018 | 0.0 | 2.61 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.09 Other | | 0.03536 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1698703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698703 -394.88122 -394.88122 -28.269583 -52.815729 73.390158 -105.38318 -394.88122 0 1698800 -394.88173 -394.88173 1.2232789 1.5195455 1.2938491 0.85644194 -394.88173 0 1698900 -394.88173 -394.88173 -0.041946644 0.057131169 0.038203725 -0.22117483 -394.88173 0 1699000 -394.88173 -394.88173 -0.10263739 0.041212575 0.011955639 -0.36108039 -394.88173 0 1699100 -394.88173 -394.88173 -0.01178954 -0.0024157618 -0.013028663 -0.019924195 -394.88173 0 1699200 -394.88173 -394.88173 -0.00041358816 -0.00049755606 -0.00033582359 -0.00040738484 -394.88173 0 1699300 -394.88173 -394.88173 -7.0975388e-05 -0.00013264501 -6.4150276e-05 -1.613088e-05 -394.88173 0 1699400 -394.88173 -394.88173 -2.4510147e-07 -3.4231885e-07 -4.0212043e-08 -3.5277353e-07 -394.88173 0 1699500 -394.88173 -394.88173 3.1502007e-08 6.0603766e-08 1.4108105e-08 1.979415e-08 -394.88173 0 1699508 -394.88173 -394.88173 6.0192978e-09 9.0674498e-09 2.0182332e-09 6.9722105e-09 -394.88173 0 Loop time of 0.949017 on 1 procs for 805 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.881224067 -394.881733414 -394.881733414 Force two-norm initial, final = 0.179485 1.55572e-11 Force max component initial, final = 0.12673 1.09043e-11 Final line search alpha, max atom move = 1 1.09043e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79186 | 0.79186 | 0.79186 | 0.0 | 83.44 Neigh | 0.036265 | 0.036265 | 0.036265 | 0.0 | 3.82 Comm | 0.04504 | 0.04504 | 0.04504 | 0.0 | 4.75 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.08 Other | | 0.07493 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1699508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699508 -394.91377 -394.91377 -29.602288 -32.236107 100.02849 -156.59925 -394.91377 0 1699600 -394.91452 -394.91452 -1.1093922 -0.69474135 0.32792019 -2.9613555 -394.91452 0 1699700 -394.91453 -394.91453 -0.83809894 -0.65144727 -1.5706472 -0.29220235 -394.91453 0 1699800 -394.91453 -394.91453 -0.42155726 -0.16340514 -0.20492867 -0.89633796 -394.91453 0 1699900 -394.91453 -394.91453 0.34165256 0.37999621 0.38837848 0.25658297 -394.91453 0 1700000 -394.91453 -394.91453 -0.071287903 -0.12150894 -0.059138152 -0.033216615 -394.91453 0 1700100 -394.91453 -394.91453 -0.075150562 -0.074528741 -0.052904605 -0.09801834 -394.91453 0 1700200 -394.91453 -394.91453 -0.0092997062 0.0075081559 -0.016050325 -0.019356949 -394.91453 0 1700290 -394.91453 -394.91453 0.0031062694 -0.00039740797 -0.001338079 0.011054295 -394.91453 0 Loop time of 0.768648 on 1 procs for 782 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 = -394.913774385 -394.914526911 -394.914526911 Force two-norm initial, final = 0.239132 1.66796e-05 Force max component initial, final = 0.188303 1.32938e-05 Final line search alpha, max atom move = 1 1.32938e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66189 | 0.66189 | 0.66189 | 0.0 | 86.11 Neigh | 0.021686 | 0.021686 | 0.021686 | 0.0 | 2.82 Comm | 0.021356 | 0.021356 | 0.021356 | 0.0 | 2.78 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.10 Other | | 0.06283 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 48 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 : 1700290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700290 -394.9495 -394.9495 -44.207591 -23.160637 115.18835 -224.65049 -394.9495 0 1700300 -394.95049 -394.95049 -76.280631 -6.8344028 27.58519 -249.59268 -394.95049 0 1700400 -394.95077 -394.95077 -1.2103192 -0.71771509 -2.0221157 -0.89112671 -394.95077 0 1700500 -394.95077 -394.95077 -0.25135702 -0.069844174 -1.1595164 0.47528951 -394.95077 0 1700600 -394.95077 -394.95077 -0.11172022 -0.15398553 -0.2227192 0.041544078 -394.95077 0 1700700 -394.95077 -394.95077 0.00099574282 0.014313385 -0.0059721044 -0.0053540522 -394.95077 0 1700800 -394.95077 -394.95077 0.00020639335 0.00017402481 0.00025525539 0.00018989984 -394.95077 0 1700900 -394.95077 -394.95077 2.9787614e-08 6.9480075e-08 5.0903727e-08 -3.1020959e-08 -394.95077 0 1700965 -394.95077 -394.95077 -2.9516907e-09 -2.9074014e-09 -6.1587283e-09 2.1105751e-10 -394.95077 0 Loop time of 0.776308 on 1 procs for 675 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.949504588 -394.950771124 -394.950771124 Force two-norm initial, final = 0.318224 1.137e-11 Force max component initial, final = 0.270103 7.40206e-12 Final line search alpha, max atom move = 1 7.40206e-12 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66075 | 0.66075 | 0.66075 | 0.0 | 85.11 Neigh | 0.031154 | 0.031154 | 0.031154 | 0.0 | 4.01 Comm | 0.018352 | 0.018352 | 0.018352 | 0.0 | 2.36 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.08 Other | | 0.06528 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700965 -394.98896 -394.98896 -91.63486 -38.439476 92.631979 -329.09708 -394.98896 0 1701000 -394.99109 -394.99109 14.171971 12.569821 16.315623 13.630468 -394.99109 0 1701100 -394.99129 -394.99129 11.484225 14.624202 14.449397 5.3790757 -394.99129 0 1701200 -394.9913 -394.9913 -0.17773888 0.22785695 -0.58215216 -0.17892143 -394.9913 0 1701300 -394.9913 -394.9913 -0.14818105 -0.13227948 -0.83626773 0.52400407 -394.9913 0 1701400 -394.9913 -394.9913 -0.09764463 -0.091468033 -0.055499394 -0.14596646 -394.9913 0 1701500 -394.9913 -394.9913 -0.049063917 -0.077604969 -0.0489137 -0.020673082 -394.9913 0 1701587 -394.9913 -394.9913 0.010150025 0.015754561 0.01029845 0.0043970654 -394.9913 0 Loop time of 0.673496 on 1 procs for 622 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988957365 -394.991296244 -394.991296244 Force two-norm initial, final = 0.430441 2.4357e-05 Force max component initial, final = 0.395619 1.89342e-05 Final line search alpha, max atom move = 1 1.89342e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56029 | 0.56029 | 0.56029 | 0.0 | 83.19 Neigh | 0.028338 | 0.028338 | 0.028338 | 0.0 | 4.21 Comm | 0.017547 | 0.017547 | 0.017547 | 0.0 | 2.61 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.02 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.09 Other | | 0.06663 | | | 9.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1701587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701587 -395.03181 -395.03181 -74.704276 25.501699 50.362566 -299.97709 -395.03181 0 1701600 -395.03315 -395.03315 -33.761812 -33.413668 -39.884705 -27.987064 -395.03315 0 1701700 -395.03345 -395.03345 -0.75048525 -1.9999354 -0.33902836 0.087508055 -395.03345 0 1701800 -395.03345 -395.03345 -0.92439728 -0.29261996 -1.2539962 -1.2265757 -395.03345 0 1701900 -395.03345 -395.03345 -0.15263608 -0.40350625 0.24358175 -0.29798374 -395.03345 0 1702000 -395.03345 -395.03345 -0.035897387 0.044814906 0.027095405 -0.17960247 -395.03345 0 1702100 -395.03345 -395.03345 0.018691133 0.00037486059 0.076320523 -0.020621985 -395.03345 0 1702200 -395.03345 -395.03345 0.0076039011 -0.0033513503 0.015996811 0.010166243 -395.03345 0 1702300 -395.03345 -395.03345 -0.0026288311 -0.003250194 -0.0032890979 -0.0013472013 -395.03345 0 1702400 -395.03345 -395.03345 8.2097249e-06 8.3559764e-05 2.8560707e-06 -6.178666e-05 -395.03345 0 1702500 -395.03345 -395.03345 5.1642438e-06 -1.9563799e-05 2.7462312e-05 7.5942186e-06 -395.03345 0 1702600 -395.03345 -395.03345 1.1445283e-08 -6.4253468e-09 2.1323529e-08 1.9437666e-08 -395.03345 0 1702700 -395.03345 -395.03345 -6.076267e-09 4.4461602e-09 -1.7330918e-09 -2.0941869e-08 -395.03345 0 1702800 -395.03345 -395.03345 -4.2803808e-09 -3.1223957e-09 -6.9882238e-09 -2.730523e-09 -395.03345 0 1702900 -395.03345 -395.03345 -2.6345169e-09 2.9017215e-09 -4.6844391e-09 -6.1208331e-09 -395.03345 0 1703000 -395.03345 -395.03345 -8.6388007e-10 1.9493826e-09 -3.6012538e-09 -9.3976907e-10 -395.03345 0 1703021 -395.03345 -395.03345 9.9098758e-10 1.4283383e-09 1.342693e-09 2.0193146e-10 -395.03345 0 Loop time of 1.38707 on 1 procs for 1434 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 = -395.03181202 -395.033449548 -395.033449548 Force two-norm initial, final = 0.381291 2.59343e-12 Force max component initial, final = 0.36052 1.7161e-12 Final line search alpha, max atom move = 1 1.7161e-12 Iterations, force evaluations = 1434 2868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.199 | 1.199 | 1.199 | 0.0 | 86.44 Neigh | 0.04163 | 0.04163 | 0.04163 | 0.0 | 3.00 Comm | 0.036808 | 0.036808 | 0.036808 | 0.0 | 2.65 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.0013561 | 0.0013561 | 0.0013561 | 0.0 | 0.10 Other | | 0.108 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 1703021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703021 -395.06872 -395.06872 -20.827489 138.68992 7.3266176 -208.49901 -395.06872 0 1703100 -395.06945 -395.06945 -1.009873 -1.7690599 -0.56284768 -0.69771136 -395.06945 0 1703200 -395.06946 -395.06946 0.091385944 -0.027110981 0.33864239 -0.037373575 -395.06946 0 1703300 -395.06946 -395.06946 0.17341472 -0.59382775 0.214865 0.89920691 -395.06946 0 1703400 -395.06946 -395.06946 0.20768668 0.25238559 0.17599149 0.19468295 -395.06946 0 1703500 -395.06946 -395.06946 -1.235954e-05 0.004061075 -0.0021099324 -0.0019882212 -395.06946 0 1703600 -395.06946 -395.06946 -0.00038205872 0.001672725 -0.0024755937 -0.00034330744 -395.06946 0 1703700 -395.06946 -395.06946 -0.00067450236 -0.0011792365 -0.00065210243 -0.00019216811 -395.06946 0 1703800 -395.06946 -395.06946 1.9614446e-05 -2.5580968e-05 9.3260327e-05 -8.8360218e-06 -395.06946 0 1703900 -395.06946 -395.06946 5.4594889e-08 -2.9511447e-07 5.8719733e-08 4.001794e-07 -395.06946 0 1703990 -395.06946 -395.06946 -5.9638397e-10 -4.8705801e-09 3.0720528e-09 9.3753739e-12 -395.06946 0 Loop time of 0.925621 on 1 procs for 969 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 = -395.068719908 -395.069459921 -395.069459921 Force two-norm initial, final = 0.308658 8.95152e-12 Force max component initial, final = 0.250533 5.85048e-12 Final line search alpha, max atom move = 1 5.85048e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80029 | 0.80029 | 0.80029 | 0.0 | 86.46 Neigh | 0.024148 | 0.024148 | 0.024148 | 0.0 | 2.61 Comm | 0.025228 | 0.025228 | 0.025228 | 0.0 | 2.73 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.02 Modify | 0.00092649 | 0.00092649 | 0.00092649 | 0.0 | 0.10 Other | | 0.07486 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 52 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 : 1703990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703990 -395.09433 -395.09433 15.641576 212.2899 -19.443971 -145.9212 -395.09433 0 1704000 -395.09463 -395.09463 68.921324 72.935786 78.889256 54.938931 -395.09463 0 1704100 -395.09471 -395.09471 1.4109653 1.3737358 2.4507922 0.40836796 -395.09471 0 1704200 -395.09472 -395.09472 -0.34075905 0.017042016 -0.014857846 -1.0244613 -395.09472 0 1704300 -395.09472 -395.09472 -0.18712075 -0.17369505 -0.16582128 -0.22184594 -395.09472 0 1704400 -395.09472 -395.09472 -0.012283419 -0.01495714 -0.010706402 -0.011186715 -395.09472 0 1704500 -395.09472 -395.09472 0.0029414406 0.0010896268 -0.0045311542 0.012265849 -395.09472 0 1704600 -395.09472 -395.09472 -0.0029497667 2.8474515e-05 -0.0055403521 -0.0033374226 -395.09472 0 1704700 -395.09472 -395.09472 -0.00044498396 0.0039708488 0.0027704093 -0.0080762099 -395.09472 0 1704800 -395.09472 -395.09472 -5.1317399e-06 5.7082628e-06 -3.217791e-05 1.1074428e-05 -395.09472 0 1704900 -395.09472 -395.09472 9.5360514e-07 2.89776e-06 7.0490311e-07 -7.4184765e-07 -395.09472 0 1704935 -395.09472 -395.09472 2.5757015e-06 1.852626e-06 3.9172257e-06 1.9572528e-06 -395.09472 0 Loop time of 0.903339 on 1 procs for 945 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 = -395.094328695 -395.094715287 -395.094715287 Force two-norm initial, final = 0.313399 6.71088e-09 Force max component initial, final = 0.255065 4.70694e-09 Final line search alpha, max atom move = 1 4.70694e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79045 | 0.79045 | 0.79045 | 0.0 | 87.50 Neigh | 0.015465 | 0.015465 | 0.015465 | 0.0 | 1.71 Comm | 0.024215 | 0.024215 | 0.024215 | 0.0 | 2.68 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.10 Other | | 0.07212 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1704935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704935 -395.11063 -395.11063 13.106832 169.84044 -20.673463 -109.84649 -395.11063 0 1705000 -395.11084 -395.11084 -2.5516817 -0.75094102 -2.832011 -4.0720931 -395.11084 0 1705100 -395.11084 -395.11084 0.015120952 0.0060254557 -0.050487452 0.089824854 -395.11084 0 1705200 -395.11084 -395.11084 -0.10085541 0.0025558169 -0.1208592 -0.18426284 -395.11084 0 1705300 -395.11084 -395.11084 -0.45957455 -0.71306372 -0.48450171 -0.18115821 -395.11084 0 1705400 -395.11084 -395.11084 0.065544334 0.021721302 0.087838533 0.087073166 -395.11084 0 1705500 -395.11084 -395.11084 0.0038621476 -0.010001171 0.0046379212 0.016949693 -395.11084 0 1705600 -395.11084 -395.11084 0.00098296689 0.0057578329 -0.011938142 0.00912921 -395.11084 0 1705700 -395.11084 -395.11084 -0.00095952391 0.00042622563 -0.0028322209 -0.0004725765 -395.11084 0 1705800 -395.11084 -395.11084 -9.2573967e-06 -3.1153979e-05 -2.8265305e-05 3.1647094e-05 -395.11084 0 1705900 -395.11084 -395.11084 -3.5942165e-06 -2.69666e-06 -3.389093e-06 -4.6968966e-06 -395.11084 0 1706000 -395.11084 -395.11084 -1.5877373e-09 8.3505573e-08 -3.5759832e-07 2.6932953e-07 -395.11084 0 1706093 -395.11084 -395.11084 6.7295586e-10 5.7033616e-09 9.6747425e-10 -4.6519682e-09 -395.11084 0 Loop time of 1.35747 on 1 procs for 1158 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110629358 -395.110843747 -395.110843747 Force two-norm initial, final = 0.245968 9.19194e-12 Force max component initial, final = 0.204055 6.85024e-12 Final line search alpha, max atom move = 1 6.85024e-12 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 86.61 Neigh | 0.015289 | 0.015289 | 0.015289 | 0.0 | 1.13 Comm | 0.061384 | 0.061384 | 0.061384 | 0.0 | 4.52 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.08 Other | | 0.1037 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1706093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706093 -395.12211 -395.12211 -1.8576462 79.355457 -14.603176 -70.325219 -395.12211 0 1706100 -395.12214 -395.12214 1.7906083 4.6057849 -7.1589244 7.9249644 -395.12214 0 1706200 -395.12217 -395.12217 0.1113861 1.1173798 0.54626819 -1.3294897 -395.12217 0 1706300 -395.12217 -395.12217 -0.047709484 0.039290169 0.00014000604 -0.18255863 -395.12217 0 1706400 -395.12217 -395.12217 -0.0024280947 -0.035647153 0.018633861 0.0097290085 -395.12217 0 1706500 -395.12217 -395.12217 0.01232048 -0.0023659717 0.0094895969 0.029837816 -395.12217 0 1706600 -395.12217 -395.12217 6.8174885e-06 6.3747498e-05 2.9871708e-05 -7.3166741e-05 -395.12217 0 1706700 -395.12217 -395.12217 3.8907755e-05 3.973341e-06 2.7079074e-05 8.5670849e-05 -395.12217 0 1706800 -395.12217 -395.12217 4.6340782e-09 -4.2715381e-08 2.0181822e-08 3.6435794e-08 -395.12217 0 1706900 -395.12217 -395.12217 -1.087356e-09 -1.0917978e-09 -1.9666646e-09 -2.0360569e-10 -395.12217 0 1706982 -395.12217 -395.12217 -1.5171511e-09 -1.5616205e-09 -2.0580662e-09 -9.3176646e-10 -395.12217 0 Loop time of 0.945796 on 1 procs for 889 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122105223 -395.12216752 -395.12216752 Force two-norm initial, final = 0.129334 5.23638e-12 Force max component initial, final = 0.09534 2.47267e-12 Final line search alpha, max atom move = 1 2.47267e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85132 | 0.85132 | 0.85132 | 0.0 | 90.01 Neigh | 0.003948 | 0.003948 | 0.003948 | 0.0 | 0.42 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 2.28 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.09 Other | | 0.06792 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1706982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706982 -395.13029 -395.13029 -14.700457 -18.631948 -7.1340618 -18.33536 -395.13029 0 1707000 -395.1303 -395.1303 -0.074915761 -2.4838113 1.1056408 1.1534233 -395.1303 0 1707100 -395.1303 -395.1303 -0.06235186 -0.081251934 -0.079565657 -0.026237991 -395.1303 0 1707200 -395.1303 -395.1303 -0.12721998 -0.031270204 -0.13564853 -0.21474122 -395.1303 0 1707300 -395.1303 -395.1303 -0.0022367676 -0.009948815 -0.0053031739 0.0085416861 -395.1303 0 1707400 -395.1303 -395.1303 -0.00071464792 -0.00051737845 -0.00040080189 -0.0012257634 -395.1303 0 1707500 -395.1303 -395.1303 4.3321787e-05 8.1596332e-05 2.8341463e-05 2.0027565e-05 -395.1303 0 1707600 -395.1303 -395.1303 -7.5454183e-06 -9.2375848e-06 -1.5171953e-05 1.7732831e-06 -395.1303 0 1707700 -395.1303 -395.1303 2.0840287e-08 -1.8697736e-06 1.1334208e-06 7.9887367e-07 -395.1303 0 1707800 -395.1303 -395.1303 4.1286847e-08 6.7333795e-08 2.9662071e-08 2.6864676e-08 -395.1303 0 1707869 -395.1303 -395.1303 3.6303157e-10 6.5162328e-10 3.2338546e-10 1.1408598e-10 -395.1303 0 Loop time of 0.838412 on 1 procs for 887 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 = -395.130290684 -395.130304905 -395.130304905 Force two-norm initial, final = 0.0347835 1.36637e-12 Force max component initial, final = 0.0223844 7.82859e-13 Final line search alpha, max atom move = 1 7.82859e-13 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74261 | 0.74261 | 0.74261 | 0.0 | 88.57 Neigh | 0.0021787 | 0.0021787 | 0.0021787 | 0.0 | 0.26 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 2.64 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.11 Other | | 0.07041 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1707869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707869 -395.13266 -395.13266 -26.715119 -112.24823 2.4587002 29.644173 -395.13266 0 1707900 -395.13277 -395.13277 -0.52586412 -3.1315912 2.6302813 -1.0762824 -395.13277 0 1708000 -395.13277 -395.13277 -0.091285609 -0.15281096 -0.049943434 -0.071102433 -395.13277 0 1708100 -395.13277 -395.13277 0.016442207 0.036939056 0.012722816 -0.00033524956 -395.13277 0 1708200 -395.13277 -395.13277 0.11483297 0.10600578 0.16630235 0.072190788 -395.13277 0 1708300 -395.13277 -395.13277 0.013326725 0.010795972 0.016293615 0.012890588 -395.13277 0 1708400 -395.13277 -395.13277 -0.0001515299 -0.00032024351 -0.0001726275 3.8281321e-05 -395.13277 0 1708500 -395.13277 -395.13277 2.8247664e-05 0.0001196998 4.7920759e-05 -8.2877568e-05 -395.13277 0 1708600 -395.13277 -395.13277 -2.4625369e-07 8.07616e-06 -5.3030694e-06 -3.5118517e-06 -395.13277 0 1708700 -395.13277 -395.13277 -8.0060524e-08 -1.6176575e-07 -2.5030197e-08 -5.3385621e-08 -395.13277 0 1708764 -395.13277 -395.13277 -2.6184695e-09 -3.0568329e-09 -2.2371866e-09 -2.5613891e-09 -395.13277 0 Loop time of 1.24817 on 1 procs for 895 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.132663554 -395.13277115 -395.13277115 Force two-norm initial, final = 0.143066 6.50141e-12 Force max component initial, final = 0.134853 3.67294e-12 Final line search alpha, max atom move = 1 3.67294e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0906 | 1.0906 | 1.0906 | 0.0 | 87.37 Neigh | 0.0067835 | 0.0067835 | 0.0067835 | 0.0 | 0.54 Comm | 0.035738 | 0.035738 | 0.035738 | 0.0 | 2.86 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0096436 | 0.0096436 | 0.0096436 | 0.0 | 0.77 Other | | 0.1052 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1708764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708764 -395.12382 -395.12382 -40.543412 -190.40174 3.5922622 65.179247 -395.12382 0 1708800 -395.12406 -395.12406 0.69642446 2.8197489 -0.16050403 -0.56997145 -395.12406 0 1708900 -395.12407 -395.12407 -0.027623464 -0.038068505 -0.008268552 -0.036533334 -395.12407 0 1708947 -395.12407 -395.12407 -0.026170939 -0.061785435 -0.015866934 -0.00086044692 -395.12407 0 Loop time of 0.173909 on 1 procs for 183 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 = -395.123822448 -395.124066573 -395.124066573 Force two-norm initial, final = 0.246389 9.7244e-05 Force max component initial, final = 0.228741 7.42448e-05 Final line search alpha, max atom move = 1 7.42448e-05 Iterations, force evaluations = 183 366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14901 | 0.14901 | 0.14901 | 0.0 | 85.68 Neigh | 0.0064237 | 0.0064237 | 0.0064237 | 0.0 | 3.69 Comm | 0.004822 | 0.004822 | 0.004822 | 0.0 | 2.77 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.03 Modify | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.11 Other | | 0.01341 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1708947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708947 -395.10007 -395.10007 -24.988632 -177.66298 -19.51425 122.21134 -395.10007 0 1709000 -395.10052 -395.10052 -10.316531 10.031133 -18.06018 -22.920545 -395.10052 0 1709100 -395.10053 -395.10053 -0.69063064 -1.6364642 -0.23352713 -0.20190054 -395.10053 0 1709200 -395.10053 -395.10053 -0.18388358 0.023069452 0.36320287 -0.93792307 -395.10053 0 1709300 -395.10053 -395.10053 0.047708224 -0.22387305 0.64935179 -0.28235407 -395.10053 0 1709400 -395.10053 -395.10053 0.13208006 0.18142629 -0.053152611 0.26796651 -395.10053 0 1709500 -395.10053 -395.10053 0.0045094534 0.0081106572 -0.0002523137 0.0056700166 -395.10053 0 1709600 -395.10053 -395.10053 0.0010587875 0.0013492993 0.00064727342 0.0011797897 -395.10053 0 1709700 -395.10053 -395.10053 8.6511576e-05 0.00012563882 0.00015029724 -1.6401335e-05 -395.10053 0 1709800 -395.10053 -395.10053 4.2933302e-06 1.4657473e-05 -1.6040282e-05 1.4262799e-05 -395.10053 0 1709900 -395.10053 -395.10053 3.0765474e-06 2.1446633e-06 3.0782373e-06 4.0067417e-06 -395.10053 0 1710000 -395.10053 -395.10053 6.212428e-08 6.2487148e-08 1.093985e-07 1.4487189e-08 -395.10053 0 1710100 -395.10053 -395.10053 -5.9026203e-09 1.5413823e-08 -1.1761187e-08 -2.1360497e-08 -395.10053 0 1710115 -395.10053 -395.10053 2.9665895e-12 -5.6793139e-10 -2.9195383e-10 8.6878499e-10 -395.10053 0 Loop time of 1.32335 on 1 procs for 1168 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.100069133 -395.100532623 -395.100532623 Force two-norm initial, final = 0.268618 4.6065e-12 Force max component initial, final = 0.213428 1.1056e-12 Final line search alpha, max atom move = 1 1.1056e-12 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1211 | 1.1211 | 1.1211 | 0.0 | 84.72 Neigh | 0.046319 | 0.046319 | 0.046319 | 0.0 | 3.50 Comm | 0.041347 | 0.041347 | 0.041347 | 0.0 | 3.12 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.02 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.08 Other | | 0.1131 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1710115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710115 -395.0636 -395.0636 32.808519 -79.178682 -50.152983 227.75722 -395.0636 0 1710200 -395.06466 -395.06466 -0.86437515 -1.0220077 -0.58818178 -0.982936 -395.06466 0 1710300 -395.06468 -395.06468 0.11894 0.042685821 0.14447345 0.16966072 -395.06468 0 1710400 -395.06468 -395.06468 -0.21664686 -0.079008782 -0.62080958 0.049877777 -395.06468 0 1710500 -395.06468 -395.06468 -0.043591007 -0.043584373 -0.029204711 -0.057983937 -395.06468 0 1710600 -395.06468 -395.06468 -0.0012277446 -0.0075950984 0.0058779255 -0.001966061 -395.06468 0 1710700 -395.06468 -395.06468 -0.0027390747 -0.012568272 -0.0036349756 0.0079860232 -395.06468 0 1710800 -395.06468 -395.06468 -0.00083820682 0.0022698394 -0.00075095764 -0.0040335022 -395.06468 0 1710900 -395.06468 -395.06468 -1.0854484e-05 -1.1704149e-05 -1.0194585e-05 -1.0664718e-05 -395.06468 0 1711000 -395.06468 -395.06468 1.3724943e-07 1.6132982e-07 1.1026389e-07 1.4015457e-07 -395.06468 0 1711092 -395.06468 -395.06468 4.1080148e-10 1.8455245e-09 6.3657495e-09 -6.9788696e-09 -395.06468 0 Loop time of 0.918037 on 1 procs for 977 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 = -395.063601249 -395.064676331 -395.064676331 Force two-norm initial, final = 0.312133 1.27218e-11 Force max component initial, final = 0.273602 8.38206e-12 Final line search alpha, max atom move = 1 8.38206e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7972 | 0.7972 | 0.7972 | 0.0 | 86.84 Neigh | 0.022039 | 0.022039 | 0.022039 | 0.0 | 2.40 Comm | 0.024748 | 0.024748 | 0.024748 | 0.0 | 2.70 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.02 Modify | 0.00090003 | 0.00090003 | 0.00090003 | 0.0 | 0.10 Other | | 0.07297 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 54 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 : 1711092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711092 -395.02124 -395.02124 90.38167 2.1235268 -73.93867 342.96015 -395.02124 0 1711100 -395.02284 -395.02284 -11.445883 1.9245868 -10.501372 -25.760864 -395.02284 0 1711200 -395.02332 -395.02332 -4.9347032 -5.5329604 0.95084042 -10.22199 -395.02332 0 1711300 -395.02333 -395.02333 -0.47464727 -0.10412577 -0.4599897 -0.85982632 -395.02333 0 1711400 -395.02333 -395.02333 -0.40540934 -0.5972408 0.13898479 -0.75797202 -395.02333 0 1711500 -395.02333 -395.02333 0.075044679 0.10945089 0.072270665 0.043412484 -395.02333 0 1711600 -395.02333 -395.02333 0.043463788 0.054298754 0.037359291 0.038733318 -395.02333 0 1711700 -395.02333 -395.02333 0.022599365 0.009791639 0.046913465 0.011092992 -395.02333 0 1711800 -395.02333 -395.02333 0.0094783493 0.011833676 0.01467923 0.0019221414 -395.02333 0 1711900 -395.02333 -395.02333 -0.0001824819 -0.00041784931 0.00038412769 -0.00051372409 -395.02333 0 1712000 -395.02333 -395.02333 -7.5283249e-06 -8.1283969e-06 -7.6219807e-06 -6.8345971e-06 -395.02333 0 1712100 -395.02333 -395.02333 -5.0658897e-08 -5.9307801e-07 2.2864963e-07 2.1245169e-07 -395.02333 0 1712182 -395.02333 -395.02333 5.5847841e-09 7.5864977e-09 7.41934e-09 1.7485144e-09 -395.02333 0 Loop time of 1.04281 on 1 procs for 1090 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 = -395.021244236 -395.023331526 -395.023331526 Force two-norm initial, final = 0.441965 2.00456e-11 Force max component initial, final = 0.412022 9.11605e-12 Final line search alpha, max atom move = 1 9.11605e-12 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89207 | 0.89207 | 0.89207 | 0.0 | 85.54 Neigh | 0.039266 | 0.039266 | 0.039266 | 0.0 | 3.77 Comm | 0.028472 | 0.028472 | 0.028472 | 0.0 | 2.73 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.02 Modify | 0.0010395 | 0.0010395 | 0.0010395 | 0.0 | 0.10 Other | | 0.08174 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1712182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712182 -394.97962 -394.97962 86.103383 14.851459 -87.302945 330.76163 -394.97962 0 1712200 -394.98118 -394.98118 -75.618535 -75.229924 -98.53491 -53.090771 -394.98118 0 1712300 -394.98136 -394.98136 -0.68505892 -0.58029842 -0.051922473 -1.4229559 -394.98136 0 1712400 -394.98136 -394.98136 0.47754971 0.055659836 1.2798441 0.09714515 -394.98136 0 1712500 -394.98136 -394.98136 0.2560075 -0.2746591 0.49660989 0.54607171 -394.98136 0 1712600 -394.98136 -394.98136 0.10000857 0.098219794 0.093279807 0.1085261 -394.98136 0 1712700 -394.98136 -394.98136 0.024140657 0.022665435 0.021310114 0.028446423 -394.98136 0 1712800 -394.98136 -394.98136 0.0016117812 0.0015130778 0.0014185979 0.0019036677 -394.98136 0 1712900 -394.98136 -394.98136 -0.00030393487 -9.8167907e-05 -0.00022584374 -0.00058779296 -394.98136 0 1713000 -394.98136 -394.98136 -1.4914141e-08 2.3699925e-06 -2.5132444e-06 9.8509511e-08 -394.98136 0 1713100 -394.98136 -394.98136 -1.5996066e-09 8.0744437e-09 -9.3372235e-10 -1.1939541e-08 -394.98136 0 1713176 -394.98136 -394.98136 5.2822445e-09 -1.0981519e-09 1.1438448e-08 5.5064376e-09 -394.98136 0 Loop time of 1.22298 on 1 procs for 994 steps with 116 atoms 75.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.979619437 -394.981359111 -394.981359111 Force two-norm initial, final = 0.429144 1.54197e-11 Force max component initial, final = 0.39743 1.37482e-11 Final line search alpha, max atom move = 1 1.37482e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0793 | 1.0793 | 1.0793 | 0.0 | 88.25 Neigh | 0.031555 | 0.031555 | 0.031555 | 0.0 | 2.58 Comm | 0.025132 | 0.025132 | 0.025132 | 0.0 | 2.05 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.07 Other | | 0.08586 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1713176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713176 -394.93768 -394.93768 75.459411 14.881136 -70.659034 282.15613 -394.93768 0 1713200 -394.93873 -394.93873 -104.18871 -77.181388 -67.493821 -167.89092 -394.93873 0 1713300 -394.93884 -394.93884 -6.4295298 -6.3632622 -9.4816381 -3.4436891 -394.93884 0 1713400 -394.93884 -394.93884 -0.075563392 0.066087867 -0.032853175 -0.25992487 -394.93884 0 1713500 -394.93884 -394.93884 -0.12332551 -0.38036335 0.033019865 -0.022633053 -394.93884 0 1713600 -394.93884 -394.93884 0.030420529 0.050919517 -0.13312537 0.17346744 -394.93884 0 1713700 -394.93884 -394.93884 0.085034847 0.0493343 0.11347371 0.092296527 -394.93884 0 1713800 -394.93884 -394.93884 0.0039278285 -0.00042771148 0.0043888689 0.007822328 -394.93884 0 1713900 -394.93884 -394.93884 0.00085907366 0.0012963754 0.00083956051 0.00044128512 -394.93884 0 1714000 -394.93884 -394.93884 -1.6389309e-05 -3.7759212e-05 -1.4998311e-05 3.5895967e-06 -394.93884 0 1714100 -394.93884 -394.93884 4.5084821e-07 2.6820741e-07 9.7620976e-07 1.0812747e-07 -394.93884 0 1714200 -394.93884 -394.93884 -7.1033535e-09 -1.458682e-08 -1.280168e-08 6.0784395e-09 -394.93884 0 1714300 -394.93884 -394.93884 1.3125906e-09 4.6940256e-09 4.9720576e-09 -5.7283115e-09 -394.93884 0 1714346 -394.93884 -394.93884 2.471637e-10 8.3758438e-10 2.2385553e-10 -3.1994879e-10 -394.93884 0 Loop time of 1.77223 on 1 procs for 1170 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.937677811 -394.938841394 -394.938841394 Force two-norm initial, final = 0.363485 1.33423e-12 Force max component initial, final = 0.339076 1.00669e-12 Final line search alpha, max atom move = 1 1.00669e-12 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6063 | 1.6063 | 1.6063 | 0.0 | 90.64 Neigh | 0.018981 | 0.018981 | 0.018981 | 0.0 | 1.07 Comm | 0.039201 | 0.039201 | 0.039201 | 0.0 | 2.21 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.0011587 | 0.0011587 | 0.0011587 | 0.0 | 0.07 Other | | 0.1063 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1714346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714346 -394.8967 -394.8967 86.666965 38.270903 -42.906562 264.63655 -394.8967 0 1714400 -394.89761 -394.89761 -2.7599626 3.5777034 -6.0612182 -5.7963729 -394.89761 0 1714500 -394.89765 -394.89765 -2.1473312 -2.4516463 -2.525987 -1.4643603 -394.89765 0 1714600 -394.89765 -394.89765 0.071771522 0.058049112 0.17318104 -0.01591559 -394.89765 0 1714700 -394.89765 -394.89765 0.6002595 0.99303078 0.19515625 0.61259148 -394.89765 0 1714800 -394.89765 -394.89765 -0.034239414 -0.017284699 -0.037077598 -0.048355945 -394.89765 0 1714900 -394.89765 -394.89765 -0.0012003511 0.0056168683 -0.004641004 -0.0045769174 -394.89765 0 1715000 -394.89765 -394.89765 9.0913099e-06 1.0933135e-05 3.0051524e-05 -1.371073e-05 -394.89765 0 1715100 -394.89765 -394.89765 -4.039296e-06 -3.9719157e-06 -4.2192352e-06 -3.9267372e-06 -394.89765 0 1715200 -394.89765 -394.89765 2.1889742e-09 1.4533169e-08 -5.4570116e-09 -2.5092345e-09 -394.89765 0 1715249 -394.89765 -394.89765 -1.6115396e-09 -1.3081213e-09 -3.2310919e-09 -2.9540573e-10 -394.89765 0 Loop time of 1.23335 on 1 procs for 903 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.896699565 -394.897651722 -394.897651722 Force two-norm initial, final = 0.336637 4.92747e-12 Force max component initial, final = 0.318063 3.88444e-12 Final line search alpha, max atom move = 1 3.88444e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 83.93 Neigh | 0.031127 | 0.031127 | 0.031127 | 0.0 | 2.52 Comm | 0.059969 | 0.059969 | 0.059969 | 0.0 | 4.86 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.08 Other | | 0.1059 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1715249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715249 -394.86028 -394.86028 99.261087 65.193872 -18.208438 250.79783 -394.86028 0 1715300 -394.86103 -394.86103 17.712588 11.659593 6.7116227 34.766547 -394.86103 0 1715400 -394.86107 -394.86107 -2.4964118 -7.3124661 -4.8785322 4.701763 -394.86107 0 1715500 -394.86107 -394.86107 0.50983918 0.13185039 0.73205575 0.66561139 -394.86107 0 1715600 -394.86107 -394.86107 -0.037110627 -0.28957684 -0.015907057 0.19415202 -394.86107 0 1715700 -394.86107 -394.86107 -0.014355511 0.0063714077 -0.023100427 -0.026337515 -394.86107 0 1715800 -394.86107 -394.86107 -0.00028420877 -0.00036862251 -0.00030825079 -0.00017575302 -394.86107 0 1715900 -394.86107 -394.86107 -0.00024316274 -0.00030734285 6.0033613e-05 -0.00048217897 -394.86107 0 1716000 -394.86107 -394.86107 -5.7472448e-07 3.0381505e-05 -3.8814663e-05 6.708985e-06 -394.86107 0 1716100 -394.86107 -394.86107 -7.7724707e-09 -9.0058338e-09 -4.5297842e-09 -9.7817941e-09 -394.86107 0 1716160 -394.86107 -394.86107 -1.0226066e-09 -3.502217e-09 -7.6088998e-10 1.1952871e-09 -394.86107 0 Loop time of 1.15175 on 1 procs for 911 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.86028481 -394.86106984 -394.86106984 Force two-norm initial, final = 0.320931 6.15455e-12 Force max component initial, final = 0.301475 4.21033e-12 Final line search alpha, max atom move = 1 4.21033e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97447 | 0.97447 | 0.97447 | 0.0 | 84.61 Neigh | 0.054748 | 0.054748 | 0.054748 | 0.0 | 4.75 Comm | 0.029838 | 0.029838 | 0.029838 | 0.0 | 2.59 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.09 Other | | 0.09145 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1716160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716160 -394.83189 -394.83189 104.0998 79.950888 -0.91698658 233.26549 -394.83189 0 1716200 -394.83241 -394.83241 14.764416 29.136053 24.143086 -8.9858913 -394.83241 0 1716300 -394.83246 -394.83246 -0.54397287 -0.40513736 -0.044696783 -1.1820845 -394.83246 0 1716400 -394.83246 -394.83246 0.42227827 0.2166832 0.97407921 0.076072396 -394.83246 0 1716500 -394.83246 -394.83246 0.29787269 0.18565518 0.0081184139 0.69984449 -394.83246 0 1716600 -394.83246 -394.83246 0.17683247 0.032783934 0.41015693 0.087556537 -394.83246 0 1716700 -394.83246 -394.83246 0.01559506 0.057137076 -0.036605209 0.026253313 -394.83246 0 1716800 -394.83246 -394.83246 0.0011158964 0.00070370491 0.001691652 0.00095233239 -394.83246 0 1716900 -394.83246 -394.83246 -4.5916121e-07 -1.137288e-06 1.2518849e-06 -1.4920805e-06 -394.83246 0 1717000 -394.83246 -394.83246 -2.6103775e-07 -1.150098e-06 7.9395044e-07 -4.269657e-07 -394.83246 0 1717100 -394.83246 -394.83246 1.7193363e-08 2.2062027e-08 1.9386187e-08 1.0131875e-08 -394.83246 0 1717200 -394.83246 -394.83246 -5.6649757e-10 -5.8847496e-10 -6.8959906e-10 -4.214187e-10 -394.83246 0 1717212 -394.83246 -394.83246 -1.5122096e-09 1.8621457e-13 -1.8051809e-09 -2.731634e-09 -394.83246 0 Loop time of 1.23846 on 1 procs for 1052 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 = -394.831886721 -394.832464406 -394.832464406 Force two-norm initial, final = 0.302122 3.98651e-12 Force max component initial, final = 0.280446 3.28405e-12 Final line search alpha, max atom move = 1 3.28405e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0715 | 1.0715 | 1.0715 | 0.0 | 86.52 Neigh | 0.027491 | 0.027491 | 0.027491 | 0.0 | 2.22 Comm | 0.03303 | 0.03303 | 0.03303 | 0.0 | 2.67 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.02 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.10 Other | | 0.1049 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1717212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717212 -394.81394 -394.81394 91.348594 68.21844 7.5815629 198.24578 -394.81394 0 1717300 -394.81425 -394.81425 -3.6954552 1.1681539 -2.3525578 -9.9019616 -394.81425 0 1717400 -394.81426 -394.81426 -0.50698474 -1.0798649 -0.29136986 -0.14971949 -394.81426 0 1717500 -394.81426 -394.81426 0.06706582 -0.025571177 -0.64540031 0.87216895 -394.81426 0 1717600 -394.81426 -394.81426 -0.027616361 -0.31113724 0.27211522 -0.043827068 -394.81426 0 1717700 -394.81426 -394.81426 -0.054030514 -0.072238427 -0.050291805 -0.039561311 -394.81426 0 1717800 -394.81426 -394.81426 -0.046613756 -0.048575622 -0.040441901 -0.050823744 -394.81426 0 1717900 -394.81426 -394.81426 -0.038510961 -0.033209156 -0.04321746 -0.039106267 -394.81426 0 1718000 -394.81426 -394.81426 0.0055609934 -0.018887733 0.031808534 0.0037621798 -394.81426 0 1718100 -394.81426 -394.81426 7.9200726e-05 -0.00013858144 -5.0610289e-05 0.00042679391 -394.81426 0 1718200 -394.81426 -394.81426 4.2449385e-07 -2.7616064e-06 -6.2498416e-06 1.028493e-05 -394.81426 0 1718262 -394.81426 -394.81426 2.7477992e-07 3.9157227e-07 4.755533e-07 -4.2785818e-08 -394.81426 0 Loop time of 1.5209 on 1 procs for 1050 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.81393745 -394.814256979 -394.814256979 Force two-norm initial, final = 0.25499 1.06967e-09 Force max component initial, final = 0.238385 5.71972e-10 Final line search alpha, max atom move = 1 5.71972e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2917 | 1.2917 | 1.2917 | 0.0 | 84.93 Neigh | 0.027741 | 0.027741 | 0.027741 | 0.0 | 1.82 Comm | 0.034172 | 0.034172 | 0.034172 | 0.0 | 2.25 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.02 Modify | 0.001272 | 0.001272 | 0.001272 | 0.0 | 0.08 Other | | 0.1658 | | | 10.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1718262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718262 -394.80743 -394.80743 61.22612 32.543476 14.562174 136.57271 -394.80743 0 1718300 -394.80752 -394.80752 0.6927143 1.1505532 0.82134773 0.10624198 -394.80752 0 1718400 -394.80754 -394.80754 -0.12788733 -0.040073565 -0.11271466 -0.23087376 -394.80754 0 1718500 -394.80754 -394.80754 -0.044520198 -0.10074844 -0.13872255 0.1059104 -394.80754 0 1718600 -394.80754 -394.80754 0.0081463469 0.020842179 0.0040792439 -0.00048238207 -394.80754 0 1718700 -394.80754 -394.80754 0.0001722769 0.00011117656 0.00037670673 2.8947414e-05 -394.80754 0 1718800 -394.80754 -394.80754 1.5182319e-05 -8.3943206e-05 -5.9223114e-06 0.00013541248 -394.80754 0 1718900 -394.80754 -394.80754 1.929615e-06 6.5552149e-07 4.0842881e-06 1.0490354e-06 -394.80754 0 1719000 -394.80754 -394.80754 -2.5161399e-08 8.0730015e-08 -7.515479e-08 -8.1059421e-08 -394.80754 0 1719100 -394.80754 -394.80754 -2.4372907e-09 -2.6752712e-09 -4.3862808e-09 -2.5032016e-10 -394.80754 0 1719200 -394.80754 -394.80754 -3.5771535e-09 -1.4111228e-09 -6.933542e-10 -8.6269835e-09 -394.80754 0 1719284 -394.80754 -394.80754 -5.7455273e-10 -5.6683613e-10 -3.6657661e-10 -7.9024546e-10 -394.80754 0 Loop time of 1.2587 on 1 procs for 1022 steps with 116 atoms 93.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.807431277 -394.807535555 -394.807535555 Force two-norm initial, final = 0.170615 1.67137e-12 Force max component initial, final = 0.16425 9.50355e-13 Final line search alpha, max atom move = 1 9.50355e-13 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0864 | 1.0864 | 1.0864 | 0.0 | 86.31 Neigh | 0.013511 | 0.013511 | 0.013511 | 0.0 | 1.07 Comm | 0.032256 | 0.032256 | 0.032256 | 0.0 | 2.56 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.10 Other | | 0.1251 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1719284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719284 -394.81214 -394.81214 20.126638 -16.440026 22.262457 54.557484 -394.81214 0 1719300 -394.81219 -394.81219 -15.208402 -22.341124 -9.3083814 -13.9757 -394.81219 0 1719400 -394.8122 -394.8122 0.95209902 0.15463555 2.331897 0.36976452 -394.8122 0 1719500 -394.8122 -394.8122 0.2492224 0.20637689 0.21646494 0.32482537 -394.8122 0 1719600 -394.8122 -394.8122 0.17870776 0.19188154 0.20186717 0.14237456 -394.8122 0 1719700 -394.8122 -394.8122 0.11893915 0.10072765 0.071845376 0.1842444 -394.8122 0 1719800 -394.8122 -394.8122 0.028201658 -0.05692826 0.16460669 -0.023073454 -394.8122 0 1719900 -394.8122 -394.8122 0.083437253 0.0053430114 0.14174371 0.10322504 -394.8122 0 1720000 -394.8122 -394.8122 -0.053521813 -0.067019902 -0.038291268 -0.055254269 -394.8122 0 1720054 -394.8122 -394.8122 -0.0014016415 -0.00078022523 0.0025515207 -0.0059762199 -394.8122 0 Loop time of 0.925819 on 1 procs for 770 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.812137221 -394.812197758 -394.812197758 Force two-norm initial, final = 0.0777807 1.12935e-05 Force max component initial, final = 0.0656198 7.18764e-06 Final line search alpha, max atom move = 1 7.18764e-06 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81621 | 0.81621 | 0.81621 | 0.0 | 88.16 Neigh | 0.0088553 | 0.0088553 | 0.0088553 | 0.0 | 0.96 Comm | 0.0234 | 0.0234 | 0.0234 | 0.0 | 2.53 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00090408 | 0.00090408 | 0.00090408 | 0.0 | 0.10 Other | | 0.07627 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1720054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720054 -394.82712 -394.82712 -16.102105 -54.671319 33.187004 -26.822001 -394.82712 0 1720100 -394.82733 -394.82733 1.9475798 0.93488189 1.9008974 3.0069601 -394.82733 0 1720200 -394.82734 -394.82734 -0.054607529 -0.17529116 0.025245685 -0.013777111 -394.82734 0 1720300 -394.82734 -394.82734 -0.12646117 -0.11089682 0.00032793103 -0.26881463 -394.82734 0 1720400 -394.82734 -394.82734 -0.059449824 -0.099062685 -0.06596078 -0.013326005 -394.82734 0 1720500 -394.82734 -394.82734 -0.0038936209 -0.050683314 0.018199005 0.020803446 -394.82734 0 1720600 -394.82734 -394.82734 0.0035921656 0.016009058 -0.013244735 0.0080121731 -394.82734 0 1720700 -394.82734 -394.82734 -0.038950321 -0.050532165 -0.039338023 -0.026980775 -394.82734 0 1720800 -394.82734 -394.82734 -0.021940381 -0.019155222 -0.029830496 -0.016835423 -394.82734 0 1720900 -394.82734 -394.82734 -0.00041960117 7.3622023e-05 -0.0007420948 -0.00059033073 -394.82734 0 1721000 -394.82734 -394.82734 -9.5856425e-05 0.00023364749 -0.00052405768 2.8409067e-06 -394.82734 0 1721100 -394.82734 -394.82734 -1.615924e-05 -1.0932433e-05 -4.3988641e-05 6.4433519e-06 -394.82734 0 1721200 -394.82734 -394.82734 -7.6565435e-09 1.6188165e-08 -2.0679232e-08 -1.8478563e-08 -394.82734 0 1721269 -394.82734 -394.82734 1.5260495e-08 4.4965187e-09 2.6793012e-08 1.4491953e-08 -394.82734 0 Loop time of 1.29618 on 1 procs for 1215 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 = -394.827118163 -394.827335466 -394.827335466 Force two-norm initial, final = 0.0955316 3.84656e-11 Force max component initial, final = 0.0657574 3.22221e-11 Final line search alpha, max atom move = 1 3.22221e-11 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1467 | 1.1467 | 1.1467 | 0.0 | 88.47 Neigh | 0.0062206 | 0.0062206 | 0.0062206 | 0.0 | 0.48 Comm | 0.03326 | 0.03326 | 0.03326 | 0.0 | 2.57 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0012891 | 0.0012891 | 0.0012891 | 0.0 | 0.10 Other | | 0.1084 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1721269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721269 -394.85087 -394.85087 -33.562299 -60.102247 52.569159 -93.153808 -394.85087 0 1721300 -394.85131 -394.85131 -6.968309 -13.525311 1.6969412 -9.0765569 -394.85131 0 1721400 -394.85133 -394.85133 -0.50529198 -0.54294076 -0.39476807 -0.57816711 -394.85133 0 1721500 -394.85133 -394.85133 -0.20571822 -0.098285889 -0.29131591 -0.22755287 -394.85133 0 1721600 -394.85133 -394.85133 0.26395187 0.28356268 0.38358619 0.12470674 -394.85133 0 1721700 -394.85133 -394.85133 0.04464219 -0.026122345 0.11074397 0.049304942 -394.85133 0 1721800 -394.85133 -394.85133 0.003129743 0.0028011096 -0.00054651197 0.0071346315 -394.85133 0 1721900 -394.85133 -394.85133 0.0072837738 0.0056172968 0.0136377 0.0025963251 -394.85133 0 1722000 -394.85133 -394.85133 6.1340554e-06 -7.3458837e-05 0.00017232388 -8.0462878e-05 -394.85133 0 1722100 -394.85133 -394.85133 -1.8013056e-08 2.6994441e-09 -8.2992191e-09 -4.8439394e-08 -394.85133 0 1722200 -394.85133 -394.85133 -4.1757492e-08 -3.6769021e-08 -7.7917289e-08 -1.0586167e-08 -394.85133 0 1722292 -394.85133 -394.85133 3.1157684e-09 1.0486539e-09 2.7970825e-09 5.5015687e-09 -394.85133 0 Loop time of 1.17548 on 1 procs for 1023 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.850873105 -394.851332767 -394.851332767 Force two-norm initial, final = 0.160531 7.81451e-12 Force max component initial, final = 0.112036 6.61677e-12 Final line search alpha, max atom move = 1 6.61677e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0552 | 1.0552 | 1.0552 | 0.0 | 89.77 Neigh | 0.014472 | 0.014472 | 0.014472 | 0.0 | 1.23 Comm | 0.025707 | 0.025707 | 0.025707 | 0.0 | 2.19 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00098777 | 0.00098777 | 0.00098777 | 0.0 | 0.08 Other | | 0.07887 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 36 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 : 1722292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722292 -394.88129 -394.88129 -37.052534 -41.417662 76.165978 -145.90592 -394.88129 0 1722300 -394.88182 -394.88182 0.84628531 -15.543317 0.22073106 17.861442 -394.88182 0 1722400 -394.88199 -394.88199 -0.4171441 -1.5274863 -1.9982416 2.2742956 -394.88199 0 1722500 -394.882 -394.882 -0.0592717 -0.62687633 0.18906803 0.2599932 -394.882 0 1722600 -394.882 -394.882 0.43915453 0.5330835 0.51420018 0.2701799 -394.882 0 1722700 -394.882 -394.882 0.14078409 0.026231017 0.12632675 0.2697945 -394.882 0 1722788 -394.882 -394.882 0.042930422 0.068970806 0.04568035 0.014140109 -394.882 0 Loop time of 0.470065 on 1 procs for 496 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 = -394.881291168 -394.881995726 -394.881995726 Force two-norm initial, final = 0.217275 0.000106326 Force max component initial, final = 0.175464 8.29396e-05 Final line search alpha, max atom move = 1 8.29396e-05 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39953 | 0.39953 | 0.39953 | 0.0 | 84.99 Neigh | 0.020106 | 0.020106 | 0.020106 | 0.0 | 4.28 Comm | 0.013111 | 0.013111 | 0.013111 | 0.0 | 2.79 Output | 9.4652e-05 | 9.4652e-05 | 9.4652e-05 | 0.0 | 0.02 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.09 Other | | 0.03678 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1722788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722788 -394.91628 -394.91628 -40.571092 -20.233935 97.30317 -198.78251 -394.91628 0 1722800 -394.91713 -394.91713 -28.251937 -33.179472 -33.58984 -17.986497 -394.91713 0 1722900 -394.9173 -394.9173 -0.18590959 -0.20525822 -0.26243832 -0.090032226 -394.9173 0 1723000 -394.91731 -394.91731 3.9805405 1.7082093 3.0037595 7.2296527 -394.91731 0 1723100 -394.91731 -394.91731 -0.021157951 -0.015442089 0.17884778 -0.22687954 -394.91731 0 1723200 -394.91731 -394.91731 -0.090579874 -0.116296 -0.14195925 -0.013484366 -394.91731 0 1723300 -394.91731 -394.91731 -0.024819056 0.070822041 -0.11265876 -0.032620449 -394.91731 0 1723400 -394.91731 -394.91731 0.0099310264 0.009379243 0.0056890524 0.014724784 -394.91731 0 1723500 -394.91731 -394.91731 -9.5598444e-05 -0.00011048977 -7.7551933e-05 -9.8753633e-05 -394.91731 0 1723600 -394.91731 -394.91731 -3.8900042e-07 -6.0117617e-07 -2.2984023e-07 -3.3598487e-07 -394.91731 0 1723700 -394.91731 -394.91731 7.2399923e-09 1.0648538e-08 8.3612375e-09 2.7102016e-09 -394.91731 0 1723786 -394.91731 -394.91731 1.967119e-09 5.5421976e-10 5.7190034e-09 -3.7186632e-10 -394.91731 0 Loop time of 1.06096 on 1 procs for 998 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 = -394.916281996 -394.917306196 -394.917306196 Force two-norm initial, final = 0.280523 7.30548e-12 Force max component initial, final = 0.239025 6.87467e-12 Final line search alpha, max atom move = 1 6.87467e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91358 | 0.91358 | 0.91358 | 0.0 | 86.11 Neigh | 0.024175 | 0.024175 | 0.024175 | 0.0 | 2.28 Comm | 0.027437 | 0.027437 | 0.027437 | 0.0 | 2.59 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.09 Other | | 0.09457 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1723786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723786 -394.95487 -394.95487 -66.652355 -23.63318 104.00436 -280.32825 -394.95487 0 1723800 -394.95635 -394.95635 -11.727497 -30.512829 -34.812082 30.142422 -394.95635 0 1723900 -394.95667 -394.95667 17.689764 11.634579 30.206515 11.228197 -394.95667 0 1724000 -394.95669 -394.95669 0.37599966 0.35811483 0.057059998 0.71282414 -394.95669 0 1724100 -394.95669 -394.95669 -0.22610425 -0.52523064 0.15050221 -0.30358433 -394.95669 0 1724200 -394.95669 -394.95669 -0.017057944 -0.1183592 0.062840491 0.0043448716 -394.95669 0 1724300 -394.95669 -394.95669 -0.096522193 -0.11729831 -0.099696703 -0.072571563 -394.95669 0 1724400 -394.95669 -394.95669 -0.024849856 0.015962316 -0.047217676 -0.043294207 -394.95669 0 1724500 -394.95669 -394.95669 0.0093232099 0.0091433098 0.011598334 0.007227986 -394.95669 0 1724539 -394.95669 -394.95669 0.021665944 0.00027476289 0.036616327 0.028106744 -394.95669 0 Loop time of 1.60489 on 1 procs for 753 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.954866935 -394.956694448 -394.956694448 Force two-norm initial, final = 0.375815 5.56563e-05 Force max component initial, final = 0.337033 4.40046e-05 Final line search alpha, max atom move = 1 4.40046e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.364 | 1.364 | 1.364 | 0.0 | 84.99 Neigh | 0.044025 | 0.044025 | 0.044025 | 0.0 | 2.74 Comm | 0.034543 | 0.034543 | 0.034543 | 0.0 | 2.15 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.020837 | 0.020837 | 0.020837 | 0.0 | 1.30 Other | | 0.1413 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1724539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724539 -394.99845 -394.99845 -96.658471 -16.708663 78.64516 -351.91191 -394.99845 0 1724600 -395.00078 -395.00078 -10.813996 -11.890815 -8.4520178 -12.099155 -395.00078 0 1724700 -395.00089 -395.00089 2.1248801 0.93191867 3.1676482 2.2750734 -395.00089 0 1724800 -395.00089 -395.00089 0.84517906 1.7620141 -0.22312032 0.99664342 -395.00089 0 1724900 -395.0009 -395.0009 0.11526563 0.0094877304 0.43457384 -0.098264692 -395.0009 0 1725000 -395.0009 -395.0009 -0.89773024 -0.83246473 -0.91358029 -0.94714569 -395.0009 0 1725100 -395.0009 -395.0009 -0.010887138 -0.060797941 0.012399986 0.01573654 -395.0009 0 1725200 -395.0009 -395.0009 0.012155378 -0.0065202553 0.021194642 0.021791748 -395.0009 0 1725300 -395.0009 -395.0009 0.0005165752 0.00062239532 0.00049124623 0.00043608405 -395.0009 0 1725400 -395.0009 -395.0009 8.349392e-05 3.8526927e-06 0.00013651705 0.00011011202 -395.0009 0 1725500 -395.0009 -395.0009 3.6612881e-06 2.8596449e-05 -7.015025e-06 -1.0597559e-05 -395.0009 0 1725600 -395.0009 -395.0009 2.9505454e-06 1.2661313e-06 6.103743e-06 1.481762e-06 -395.0009 0 1725700 -395.0009 -395.0009 -1.8238682e-08 -4.5910615e-08 1.9101898e-09 -1.0715621e-08 -395.0009 0 1725737 -395.0009 -395.0009 -8.0987908e-09 -6.8333894e-09 -3.5215087e-09 -1.3941474e-08 -395.0009 0 Loop time of 1.37441 on 1 procs for 1198 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.998453784 -395.000901162 -395.000901162 Force two-norm initial, final = 0.451086 1.97235e-11 Force max component initial, final = 0.423006 1.67617e-11 Final line search alpha, max atom move = 1 1.67617e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1963 | 1.1963 | 1.1963 | 0.0 | 87.04 Neigh | 0.035358 | 0.035358 | 0.035358 | 0.0 | 2.57 Comm | 0.034349 | 0.034349 | 0.034349 | 0.0 | 2.50 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.04 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.09 Other | | 0.1066 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1725737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725737 -395.04302 -395.04302 -47.747059 85.377595 41.860507 -270.47928 -395.04302 0 1725800 -395.04424 -395.04424 2.7818379 1.8539198 -0.15474731 6.6463414 -395.04424 0 1725900 -395.04428 -395.04428 2.2959137 -0.27093786 0.40229603 6.7563828 -395.04428 0 1726000 -395.04428 -395.04428 1.0935751 0.92192639 0.72397465 1.6348243 -395.04428 0 1726100 -395.04428 -395.04428 0.075826794 0.066153916 0.043241305 0.11808516 -395.04428 0 1726200 -395.04428 -395.04428 0.0041701311 0.0033378707 0.0057282916 0.0034442311 -395.04428 0 1726300 -395.04428 -395.04428 0.0081363628 0.011508665 0.00050925614 0.012391167 -395.04428 0 1726400 -395.04428 -395.04428 0.00031297755 0.00029756242 0.00018485485 0.00045651538 -395.04428 0 1726500 -395.04428 -395.04428 3.1887095e-06 1.1971604e-06 6.4932976e-06 1.8756707e-06 -395.04428 0 1726600 -395.04428 -395.04428 -5.1765374e-08 -9.2008615e-08 2.3370106e-08 -8.6657613e-08 -395.04428 0 1726700 -395.04428 -395.04428 -1.1408776e-09 -7.976484e-10 -3.3758049e-09 7.5082064e-10 -395.04428 0 1726731 -395.04428 -395.04428 3.7142305e-09 9.3390101e-09 2.0913381e-09 -2.8765671e-10 -395.04428 0 Loop time of 1.05709 on 1 procs for 994 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 = -395.043017093 -395.044277685 -395.044277685 Force two-norm initial, final = 0.356442 1.1536e-11 Force max component initial, final = 0.325039 1.12192e-11 Final line search alpha, max atom move = 1 1.12192e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89597 | 0.89597 | 0.89597 | 0.0 | 84.76 Neigh | 0.039236 | 0.039236 | 0.039236 | 0.0 | 3.71 Comm | 0.029759 | 0.029759 | 0.029759 | 0.0 | 2.82 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0010836 | 0.0010836 | 0.0010836 | 0.0 | 0.10 Other | | 0.09084 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1726731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726731 -395.07866 -395.07866 7.105189 196.86733 6.7639234 -182.31569 -395.07866 0 1726800 -395.07922 -395.07922 -32.292549 -47.613682 -41.067977 -8.1959878 -395.07922 0 1726900 -395.07923 -395.07923 -1.5251789 0.89587762 -4.2261675 -1.245247 -395.07923 0 1727000 -395.07923 -395.07923 -0.44598499 -0.41085649 -0.33328959 -0.59380888 -395.07923 0 1727100 -395.07923 -395.07923 0.001463783 0.043662989 -0.0054577369 -0.033813903 -395.07923 0 1727200 -395.07923 -395.07923 2.3716053e-05 -9.2147333e-06 6.9446607e-05 1.0916284e-05 -395.07923 0 1727300 -395.07923 -395.07923 2.0443918e-06 1.1712595e-05 2.2496064e-05 -2.8075483e-05 -395.07923 0 1727400 -395.07923 -395.07923 9.9154919e-08 2.5204356e-08 1.7537973e-07 9.6880676e-08 -395.07923 0 1727500 -395.07923 -395.07923 -1.0640297e-09 8.0522393e-11 -1.3679586e-09 -1.9046528e-09 -395.07923 0 1727514 -395.07923 -395.07923 -7.6634839e-09 3.7185176e-09 -1.7141744e-08 -9.5672253e-09 -395.07923 0 Loop time of 0.929314 on 1 procs for 783 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.0786621 -395.079234696 -395.079234696 Force two-norm initial, final = 0.327615 2.43464e-11 Force max component initial, final = 0.236546 2.05972e-11 Final line search alpha, max atom move = 1 2.05972e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80439 | 0.80439 | 0.80439 | 0.0 | 86.56 Neigh | 0.030959 | 0.030959 | 0.030959 | 0.0 | 3.33 Comm | 0.022994 | 0.022994 | 0.022994 | 0.0 | 2.47 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.09 Other | | 0.06997 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1727514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727514 -395.10321 -395.10321 13.759296 191.65985 -9.5871504 -140.79482 -395.10321 0 1727600 -395.10356 -395.10356 0.296113 -0.41463125 2.1465365 -0.84356626 -395.10356 0 1727700 -395.10356 -395.10356 0.036300436 0.07893159 0.12334438 -0.09337466 -395.10356 0 1727800 -395.10356 -395.10356 -0.077360411 -0.18512342 -0.11344212 0.066484308 -395.10356 0 1727900 -395.10356 -395.10356 -0.14938385 -0.11820097 -0.16689726 -0.16305332 -395.10356 0 1728000 -395.10356 -395.10356 0.030060364 -0.014378922 0.023521603 0.08103841 -395.10356 0 1728100 -395.10356 -395.10356 -0.0049433681 -0.0082452357 -0.0056823789 -0.00090248967 -395.10356 0 1728200 -395.10356 -395.10356 -3.0190326e-05 -2.7035273e-05 -1.2148505e-05 -5.1387199e-05 -395.10356 0 1728300 -395.10356 -395.10356 -5.6595341e-09 -6.8562554e-08 -1.2214785e-07 1.737318e-07 -395.10356 0 1728400 -395.10356 -395.10356 -2.8305834e-09 -1.7417146e-08 1.2294136e-08 -3.3687399e-09 -395.10356 0 1728437 -395.10356 -395.10356 4.1669959e-09 7.5562356e-09 -4.2599044e-09 9.2046566e-09 -395.10356 0 Loop time of 1.06825 on 1 procs for 923 steps with 116 atoms 88.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103206333 -395.10356264 -395.10356264 Force two-norm initial, final = 0.288885 1.59588e-11 Force max component initial, final = 0.230278 1.10619e-11 Final line search alpha, max atom move = 1 1.10619e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90333 | 0.90333 | 0.90333 | 0.0 | 84.56 Neigh | 0.030222 | 0.030222 | 0.030222 | 0.0 | 2.83 Comm | 0.027335 | 0.027335 | 0.027335 | 0.0 | 2.56 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00093198 | 0.00093198 | 0.00093198 | 0.0 | 0.09 Other | | 0.1062 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1728437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728437 -395.12067 -395.12067 -1.5344786 111.26015 -5.8592234 -110.00436 -395.12067 0 1728500 -395.12085 -395.12085 5.4216294 9.3663555 4.1609273 2.7376053 -395.12085 0 1728600 -395.12086 -395.12086 0.67340668 0.48995655 0.028749096 1.5015144 -395.12086 0 1728700 -395.12086 -395.12086 -0.36974705 -0.22475633 -0.21389083 -0.67059398 -395.12086 0 1728800 -395.12086 -395.12086 -0.07508821 -0.089675062 -0.063802103 -0.071787465 -395.12086 0 1728859 -395.12086 -395.12086 0.024653227 0.041974195 0.017764718 0.014220767 -395.12086 0 Loop time of 0.469215 on 1 procs for 422 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120667478 -395.120862135 -395.120862135 Force two-norm initial, final = 0.190261 6.24068e-05 Force max component initial, final = 0.133675 5.04187e-05 Final line search alpha, max atom move = 1 5.04187e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37792 | 0.37792 | 0.37792 | 0.0 | 80.54 Neigh | 0.036757 | 0.036757 | 0.036757 | 0.0 | 7.83 Comm | 0.014646 | 0.014646 | 0.014646 | 0.0 | 3.12 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.02 Modify | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.10 Other | | 0.03933 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 76 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 : 1728859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728859 -395.13449 -395.13449 -17.71105 12.998624 0.46353323 -66.595306 -395.13449 0 1728900 -395.13453 -395.13453 1.8672531 -0.3672931 4.3820613 1.586991 -395.13453 0 1729000 -395.13454 -395.13454 0.065355705 0.14386128 0.12168461 -0.069478778 -395.13454 0 1729100 -395.13454 -395.13454 -0.26788743 -0.33177589 -0.18699849 -0.28488792 -395.13454 0 1729200 -395.13454 -395.13454 0.048716143 0.010437845 0.01573073 0.11997985 -395.13454 0 1729300 -395.13454 -395.13454 -0.0075058129 -0.016645155 0.00024594284 -0.006118226 -395.13454 0 1729400 -395.13454 -395.13454 -0.0052617582 -0.010172545 -0.0040145203 -0.0015982092 -395.13454 0 1729418 -395.13454 -395.13454 -0.0013530647 -0.00037827926 -0.0015772682 -0.0021036466 -395.13454 0 Loop time of 0.544022 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 = -395.134491086 -395.134536592 -395.134536592 Force two-norm initial, final = 0.0824697 4.1383e-06 Force max component initial, final = 0.0800082 2.52745e-06 Final line search alpha, max atom move = 1 2.52745e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47526 | 0.47526 | 0.47526 | 0.0 | 87.36 Neigh | 0.0061758 | 0.0061758 | 0.0061758 | 0.0 | 1.14 Comm | 0.014813 | 0.014813 | 0.014813 | 0.0 | 2.72 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.10 Other | | 0.04712 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1729418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729418 -395.14414 -395.14414 -28.750698 -82.901869 8.6329728 -11.983199 -395.14414 0 1729500 -395.14416 -395.14416 0.18023502 0.22190818 0.1977617 0.12103517 -395.14416 0 1729600 -395.14416 -395.14416 0.12178888 0.18378505 0.0528836 0.128698 -395.14416 0 1729700 -395.14416 -395.14416 0.04419682 -0.079387467 0.10997713 0.10200079 -395.14416 0 1729800 -395.14416 -395.14416 -0.069167076 -0.10244588 -0.10503741 -1.7931484e-05 -395.14416 0 1729900 -395.14416 -395.14416 -0.1019799 0.0078421526 -0.18838154 -0.12540032 -395.14416 0 1729990 -395.14416 -395.14416 -0.061302766 -0.13756128 -0.0027882333 -0.043558786 -395.14416 0 Loop time of 0.926849 on 1 procs for 572 steps with 116 atoms 64.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.144136751 -395.144162346 -395.144162346 Force two-norm initial, final = 0.102304 0.000193954 Force max component initial, final = 0.0995948 0.000165273 Final line search alpha, max atom move = 1 0.000165273 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79936 | 0.79936 | 0.79936 | 0.0 | 86.24 Neigh | 0.0031037 | 0.0031037 | 0.0031037 | 0.0 | 0.33 Comm | 0.02921 | 0.02921 | 0.02921 | 0.0 | 3.15 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.07 Other | | 0.09443 | | | 10.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1729990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729990 -395.14532 -395.14532 -36.608318 -164.66088 17.936385 36.899536 -395.14532 0 1730000 -395.14544 -395.14544 -3.2940917 -3.3084395 -5.9797505 -0.59408505 -395.14544 0 1730100 -395.14546 -395.14546 -0.21889543 0.075334298 -1.7275104 0.99548978 -395.14546 0 1730200 -395.14546 -395.14546 0.10002481 0.26703484 0.024095122 0.0089444788 -395.14546 0 1730300 -395.14546 -395.14546 0.020891608 0.019044669 0.0089966829 0.034633471 -395.14546 0 1730400 -395.14546 -395.14546 -0.0016626849 -0.0030717456 -0.0026959677 0.00077965857 -395.14546 0 1730500 -395.14546 -395.14546 1.461159e-05 2.1219531e-05 1.7357261e-05 5.2579793e-06 -395.14546 0 1730600 -395.14546 -395.14546 2.0735956e-07 3.6234627e-07 2.1334528e-06 -1.8737204e-06 -395.14546 0 1730651 -395.14546 -395.14546 -1.4745494e-07 -7.9470115e-07 7.5561301e-07 -4.0327668e-07 -395.14546 0 Loop time of 0.605982 on 1 procs for 661 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 = -395.14531819 -395.145459795 -395.145459795 Force two-norm initial, final = 0.206887 1.41396e-09 Force max component initial, final = 0.197811 9.54894e-10 Final line search alpha, max atom move = 1 9.54894e-10 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53222 | 0.53222 | 0.53222 | 0.0 | 87.83 Neigh | 0.0083356 | 0.0083356 | 0.0083356 | 0.0 | 1.38 Comm | 0.015916 | 0.015916 | 0.015916 | 0.0 | 2.63 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.02 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.11 Other | | 0.04872 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1730651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730651 -395.13258 -395.13258 -33.308077 -194.98134 10.61698 84.440127 -395.13258 0 1730700 -395.13288 -395.13288 -1.9278623 -3.8175723 1.5438478 -3.5098624 -395.13288 0 1730800 -395.13288 -395.13288 -1.5693655 -2.2341184 -1.399449 -1.074529 -395.13288 0 1730900 -395.13288 -395.13288 0.11318855 0.077866413 0.069273951 0.19242529 -395.13288 0 1731000 -395.13288 -395.13288 -3.9839527e-05 -0.0012559299 0.0047530987 -0.0036166874 -395.13288 0 1731100 -395.13288 -395.13288 0.022883843 0.029062277 0.012161234 0.027428019 -395.13288 0 1731200 -395.13288 -395.13288 -0.0026647377 -0.0012145978 -0.0015044194 -0.0052751958 -395.13288 0 1731300 -395.13288 -395.13288 3.401856e-05 -0.00042059385 0.00020502774 0.00031762179 -395.13288 0 1731314 -395.13288 -395.13288 0.00021211221 0.0003515285 0.00031665185 -3.1843719e-05 -395.13288 0 Loop time of 0.70154 on 1 procs for 663 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.132576904 -395.132881137 -395.132881137 Force two-norm initial, final = 0.261077 6.97629e-07 Force max component initial, final = 0.234227 4.22395e-07 Final line search alpha, max atom move = 1 4.22395e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61539 | 0.61539 | 0.61539 | 0.0 | 87.72 Neigh | 0.016763 | 0.016763 | 0.016763 | 0.0 | 2.39 Comm | 0.016982 | 0.016982 | 0.016982 | 0.0 | 2.42 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.02 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.09 Other | | 0.05164 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1731314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731314 -395.10465 -395.10465 9.1196849 -118.19744 -19.727266 165.28376 -395.10465 0 1731400 -395.10528 -395.10528 -1.0250344 2.1261947 -1.7241254 -3.4771725 -395.10528 0 1731500 -395.10528 -395.10528 -1.5583093 -2.6284664 -2.4499581 0.4034966 -395.10528 0 1731600 -395.10529 -395.10529 -0.29924442 -0.23818985 -0.69562391 0.036080507 -395.10529 0 1731700 -395.10529 -395.10529 0.047158303 0.026823867 0.066602905 0.048048138 -395.10529 0 1731800 -395.10529 -395.10529 0.031630303 0.067818285 0.026738903 0.00033372254 -395.10529 0 1731900 -395.10529 -395.10529 0.076673481 0.072110385 0.003749308 0.15416075 -395.10529 0 1731972 -395.10529 -395.10529 0.029278427 0.050198866 0.04486268 -0.0072262638 -395.10529 0 Loop time of 0.827079 on 1 procs for 658 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104647319 -395.105285687 -395.105285687 Force two-norm initial, final = 0.257613 9.40452e-05 Force max component initial, final = 0.198546 6.03142e-05 Final line search alpha, max atom move = 1 6.03142e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70551 | 0.70551 | 0.70551 | 0.0 | 85.30 Neigh | 0.020053 | 0.020053 | 0.020053 | 0.0 | 2.42 Comm | 0.021056 | 0.021056 | 0.021056 | 0.0 | 2.55 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.08 Other | | 0.07974 | | | 9.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1731972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731972 -395.14694 -395.14694 -66.27314 -59.46845 67.311101 -206.66207 -395.14694 0 1732000 -395.14739 -395.14739 -77.706639 -66.660176 -121.3218 -45.137944 -395.14739 0 1732100 -395.14746 -395.14746 0.74600114 1.7660279 -0.097064893 0.56904044 -395.14746 0 1732200 -395.14746 -395.14746 -0.055532929 -0.1492377 -0.0091659834 -0.0081951051 -395.14746 0 1732300 -395.14746 -395.14746 -0.15699767 -0.1987308 -0.06542587 -0.20683634 -395.14746 0 1732400 -395.14746 -395.14746 -0.21089497 -0.45813242 -0.30463013 0.13007763 -395.14746 0 1732446 -395.14746 -395.14746 -0.057112843 -0.1282889 -0.0040883447 -0.03896129 -395.14746 0 Loop time of 0.473878 on 1 procs for 474 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 = -395.146940461 -395.147464313 -395.147464313 Force two-norm initial, final = 0.278029 0.000169896 Force max component initial, final = 0.248258 0.0001541 Final line search alpha, max atom move = 1 0.0001541 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38958 | 0.38958 | 0.38958 | 0.0 | 82.21 Neigh | 0.032129 | 0.032129 | 0.032129 | 0.0 | 6.78 Comm | 0.013957 | 0.013957 | 0.013957 | 0.0 | 2.95 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.02 Modify | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.09 Other | | 0.03767 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1732446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732446 -395.11085 -395.11085 62.440221 -28.514144 -29.226741 245.06155 -395.11085 0 1732500 -395.1119 -395.1119 -8.8079311 -19.940708 4.3284864 -10.811572 -395.1119 0 1732600 -395.11193 -395.11193 0.27704375 0.17380102 0.59370413 0.063626106 -395.11193 0 1732700 -395.11193 -395.11193 0.24623399 0.14292189 0.65792065 -0.062140565 -395.11193 0 1732800 -395.11193 -395.11193 -0.15892706 0.064756405 0.25940819 -0.80094576 -395.11193 0 1732900 -395.11193 -395.11193 -0.027773342 -0.046263783 -0.038741878 0.0016856344 -395.11193 0 1733000 -395.11193 -395.11193 -0.074780261 -0.059513475 -0.1839963 0.019168997 -395.11193 0 1733100 -395.11193 -395.11193 -0.060486726 0.10130273 -0.15238961 -0.1303733 -395.11193 0 1733200 -395.11193 -395.11193 0.0075131605 -0.048512918 -0.046755418 0.11780782 -395.11193 0 1733300 -395.11193 -395.11193 -0.0033679764 -0.012939718 0.00097204955 0.0018637391 -395.11193 0 1733400 -395.11193 -395.11193 -0.0032077209 -0.016353555 0.0067676458 -3.725384e-05 -395.11193 0 1733418 -395.11193 -395.11193 0.00012627028 0.0026114438 -0.0038748818 0.0016422488 -395.11193 0 Loop time of 1.59066 on 1 procs for 972 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110853594 -395.111930955 -395.111930955 Force two-norm initial, final = 0.31445 8.41251e-06 Force max component initial, final = 0.294359 4.65507e-06 Final line search alpha, max atom move = 1 4.65507e-06 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3473 | 1.3473 | 1.3473 | 0.0 | 84.70 Neigh | 0.045819 | 0.045819 | 0.045819 | 0.0 | 2.88 Comm | 0.059464 | 0.059464 | 0.059464 | 0.0 | 3.74 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.06 Other | | 0.1369 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 54 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 : 1733418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733418 -395.06835 -395.06835 102.51178 31.062801 -66.626276 343.0988 -395.06835 0 1733500 -395.07024 -395.07024 -2.0040821 -3.6855565 0.68676598 -3.0134559 -395.07024 0 1733600 -395.07026 -395.07026 -0.31883414 -0.0030400289 -1.3285992 0.37513682 -395.07026 0 1733700 -395.07026 -395.07026 -0.28953558 -0.25816552 -0.26739192 -0.34304931 -395.07026 0 1733800 -395.07026 -395.07026 -0.23169108 -0.46382391 -0.00042780701 -0.23082153 -395.07026 0 1733900 -395.07026 -395.07026 -0.02385357 0.063989838 -0.043410345 -0.092140205 -395.07026 0 1734000 -395.07026 -395.07026 -0.0027958057 -0.01034242 -0.0033694387 0.0053244415 -395.07026 0 1734100 -395.07026 -395.07026 -0.0001202201 -5.7753194e-05 -0.00036750248 6.4595376e-05 -395.07026 0 1734200 -395.07026 -395.07026 1.3336508e-06 1.0826485e-06 -2.3026194e-06 5.2209232e-06 -395.07026 0 1734300 -395.07026 -395.07026 6.70005e-09 2.522886e-09 1.2826635e-08 4.750629e-09 -395.07026 0 1734344 -395.07026 -395.07026 1.8139639e-08 1.9757355e-08 1.883424e-08 1.5827323e-08 -395.07026 0 Loop time of 0.867117 on 1 procs for 926 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 = -395.06834879 -395.070262381 -395.070262381 Force two-norm initial, final = 0.440103 4.19852e-11 Force max component initial, final = 0.412158 2.37382e-11 Final line search alpha, max atom move = 1 2.37382e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74863 | 0.74863 | 0.74863 | 0.0 | 86.34 Neigh | 0.023342 | 0.023342 | 0.023342 | 0.0 | 2.69 Comm | 0.023833 | 0.023833 | 0.023833 | 0.0 | 2.75 Output | 0.00017166 | 0.00017166 | 0.00017166 | 0.0 | 0.02 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.10 Other | | 0.07026 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1734344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734344 -395.02579 -395.02579 84.599686 37.966478 -94.196065 310.02864 -395.02579 0 1734400 -395.02717 -395.02717 31.375674 30.320997 24.141294 39.664733 -395.02717 0 1734500 -395.02721 -395.02721 2.3297396 0.49618228 2.7135024 3.779534 -395.02721 0 1734600 -395.02721 -395.02721 1.6087758 3.6301663 0.97836534 0.21779566 -395.02721 0 1734700 -395.02721 -395.02721 0.049877304 0.18178126 0.29218749 -0.32433684 -395.02721 0 1734800 -395.02721 -395.02721 0.49932511 -0.098884713 0.66048862 0.93637143 -395.02721 0 1734900 -395.02721 -395.02721 -0.31759976 -0.64768852 -0.028968533 -0.27614221 -395.02721 0 1735000 -395.02721 -395.02721 -0.07088213 -0.22709281 -0.076856894 0.091303311 -395.02721 0 1735100 -395.02721 -395.02721 -0.037080584 -0.028739932 -0.029965708 -0.052536114 -395.02721 0 1735200 -395.02721 -395.02721 -0.013487157 -0.023560999 -0.0012623183 -0.015638152 -395.02721 0 1735300 -395.02721 -395.02721 -0.0034241411 -0.0036356962 -0.0033353253 -0.0033014019 -395.02721 0 1735400 -395.02721 -395.02721 -0.0028248129 -0.003376203 0.0011811277 -0.0062793633 -395.02721 0 1735478 -395.02721 -395.02721 -0.0037418429 -0.0012658565 -0.004488016 -0.0054716563 -395.02721 0 Loop time of 1.7078 on 1 procs for 1134 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.02578587 -395.027211024 -395.027211024 Force two-norm initial, final = 0.406935 8.71911e-06 Force max component initial, final = 0.372492 6.57286e-06 Final line search alpha, max atom move = 1 6.57286e-06 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4627 | 1.4627 | 1.4627 | 0.0 | 85.65 Neigh | 0.090565 | 0.090565 | 0.090565 | 0.0 | 5.30 Comm | 0.030474 | 0.030474 | 0.030474 | 0.0 | 1.78 Output | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.01 Modify | 0.0011065 | 0.0011065 | 0.0011065 | 0.0 | 0.06 Other | | 0.1227 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1735478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735478 -394.98208 -394.98208 58.101923 25.584854 -94.642357 243.36327 -394.98208 0 1735500 -394.98279 -394.98279 -11.807626 -48.232552 -19.551545 32.361218 -394.98279 0 1735600 -394.98289 -394.98289 1.5848482 2.1221817 1.3504465 1.2819165 -394.98289 0 1735700 -394.98289 -394.98289 -0.00097912964 0.033582223 -0.22359506 0.18707544 -394.98289 0 1735800 -394.98289 -394.98289 0.031486254 0.021332921 0.055224686 0.017901154 -394.98289 0 1735900 -394.98289 -394.98289 0.00076008188 0.010473887 -0.0014924196 -0.0067012215 -394.98289 0 1736000 -394.98289 -394.98289 0.0092794334 0.0054715151 0.010221872 0.012144913 -394.98289 0 1736100 -394.98289 -394.98289 -0.001957562 -0.0012786377 -0.0021396556 -0.0024543926 -394.98289 0 1736200 -394.98289 -394.98289 -4.0718023e-05 -2.7614018e-05 -5.9212127e-05 -3.5327925e-05 -394.98289 0 1736300 -394.98289 -394.98289 -6.675475e-08 -1.0802728e-06 1.3467325e-06 -4.6672392e-07 -394.98289 0 1736395 -394.98289 -394.98289 -3.3435851e-09 -4.6530339e-09 -2.5772952e-09 -2.8004263e-09 -394.98289 0 Loop time of 1.29266 on 1 procs for 917 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.982079246 -394.982890909 -394.982890909 Force two-norm initial, final = 0.325434 9.18056e-12 Force max component initial, final = 0.292432 5.59156e-12 Final line search alpha, max atom move = 1 5.59156e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1027 | 1.1027 | 1.1027 | 0.0 | 85.30 Neigh | 0.033442 | 0.033442 | 0.033442 | 0.0 | 2.59 Comm | 0.040159 | 0.040159 | 0.040159 | 0.0 | 3.11 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.017063 | 0.017063 | 0.017063 | 0.0 | 1.32 Other | | 0.09916 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1736395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736395 -394.93921 -394.93921 66.414922 38.048608 -62.749336 223.9455 -394.93921 0 1736400 -394.93943 -394.93943 10.184938 -98.963433 -190.66093 320.17917 -394.93943 0 1736500 -394.93983 -394.93983 2.0774393 8.6304481 -0.36278872 -2.0353414 -394.93983 0 1736600 -394.93983 -394.93983 0.83165843 0.74103032 0.86566478 0.88828019 -394.93983 0 1736700 -394.93983 -394.93983 0.27970013 0.31578266 0.33855328 0.18476445 -394.93983 0 1736800 -394.93983 -394.93983 -0.0012154275 0.0041169481 0.00048128314 -0.0082445137 -394.93983 0 1736900 -394.93983 -394.93983 0.0001594626 0.00020600402 -0.00023640273 0.00050878652 -394.93983 0 1737000 -394.93983 -394.93983 5.2856795e-06 -2.6881944e-05 2.0548747e-05 2.2190235e-05 -394.93983 0 1737100 -394.93983 -394.93983 1.8502074e-05 2.5316249e-05 2.5257567e-05 4.9324062e-06 -394.93983 0 1737200 -394.93983 -394.93983 6.0447985e-09 2.0980937e-08 4.789645e-10 -3.3255057e-09 -394.93983 0 1737266 -394.93983 -394.93983 4.6443212e-09 3.1913325e-09 4.331361e-09 6.41027e-09 -394.93983 0 Loop time of 0.863755 on 1 procs for 871 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.939205314 -394.939833915 -394.939833915 Force two-norm initial, final = 0.291212 1.18817e-11 Force max component initial, final = 0.269124 7.70267e-12 Final line search alpha, max atom move = 1 7.70267e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73392 | 0.73392 | 0.73392 | 0.0 | 84.97 Neigh | 0.026942 | 0.026942 | 0.026942 | 0.0 | 3.12 Comm | 0.03794 | 0.03794 | 0.03794 | 0.0 | 4.39 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.10 Other | | 0.06397 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 1737266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737266 -394.90177 -394.90177 80.613791 52.977758 -29.568346 218.43196 -394.90177 0 1737300 -394.90225 -394.90225 -8.948466 -13.845734 -4.3031825 -8.6964817 -394.90225 0 1737400 -394.90229 -394.90229 1.2497188 1.208756 0.93423935 1.606161 -394.90229 0 1737500 -394.90229 -394.90229 -0.021669964 -0.0014732003 -0.025441199 -0.038095492 -394.90229 0 1737600 -394.90229 -394.90229 -0.02061191 -0.15215154 0.056626686 0.033689126 -394.90229 0 1737700 -394.90229 -394.90229 0.005111528 0.0050236947 0.0057128794 0.00459801 -394.90229 0 1737800 -394.90229 -394.90229 -0.001314288 -6.2863327e-05 -0.001197898 -0.0026821027 -394.90229 0 1737900 -394.90229 -394.90229 8.0451692e-05 2.7218042e-05 -0.001056719 0.001270856 -394.90229 0 1738000 -394.90229 -394.90229 -4.0020657e-06 -5.5101547e-06 -6.0311363e-06 -4.6490594e-07 -394.90229 0 1738100 -394.90229 -394.90229 -1.6042505e-08 -2.1198242e-08 -2.7248936e-08 3.1966238e-10 -394.90229 0 1738129 -394.90229 -394.90229 1.6609176e-07 1.7996903e-07 1.4972862e-07 1.6857764e-07 -394.90229 0 Loop time of 0.960691 on 1 procs for 863 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.901769456 -394.902288911 -394.902288911 Force two-norm initial, final = 0.278381 3.48075e-10 Force max component initial, final = 0.262527 2.16317e-10 Final line search alpha, max atom move = 1 2.16317e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84763 | 0.84763 | 0.84763 | 0.0 | 88.23 Neigh | 0.025128 | 0.025128 | 0.025128 | 0.0 | 2.62 Comm | 0.022352 | 0.022352 | 0.022352 | 0.0 | 2.33 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.08 Other | | 0.06463 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1738129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738129 -394.87384 -394.87384 84.476953 54.65465 -7.308715 206.08492 -394.87384 0 1738200 -394.87421 -394.87421 0.66137783 0.26150026 -11.407118 13.129752 -394.87421 0 1738300 -394.87422 -394.87422 0.72277956 0.8775072 0.80934641 0.48148506 -394.87422 0 1738400 -394.87422 -394.87422 0.23844845 0.23109611 0.18218866 0.30206057 -394.87422 0 1738500 -394.87422 -394.87422 -0.0003097606 -0.01470176 0.020149151 -0.0063766734 -394.87422 0 1738600 -394.87422 -394.87422 0.0001836053 0.0012823446 -0.0021865569 0.0014550282 -394.87422 0 1738700 -394.87422 -394.87422 0.00013398696 0.00014374231 0.00019294568 6.5272886e-05 -394.87422 0 1738800 -394.87422 -394.87422 1.0794258e-05 -7.9042954e-06 8.4379535e-06 3.1849116e-05 -394.87422 0 1738900 -394.87422 -394.87422 -7.1876391e-09 -8.9047222e-09 -4.2716296e-09 -8.3865654e-09 -394.87422 0 1739000 -394.87422 -394.87422 1.670536e-09 3.6773637e-09 -8.5677306e-12 1.3428122e-09 -394.87422 0 1739097 -394.87422 -394.87422 6.418909e-10 1.6443422e-10 7.8555471e-10 9.7568376e-10 -394.87422 0 Loop time of 0.927278 on 1 procs for 968 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 = -394.873844431 -394.874218113 -394.874218113 Force two-norm initial, final = 0.259951 1.75387e-12 Force max component initial, final = 0.247721 1.17274e-12 Final line search alpha, max atom move = 1 1.17274e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79953 | 0.79953 | 0.79953 | 0.0 | 86.22 Neigh | 0.019295 | 0.019295 | 0.019295 | 0.0 | 2.08 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 2.67 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.09 Other | | 0.08261 | | | 8.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1739097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739097 -394.85815 -394.85815 77.339676 43.942442 11.073626 177.00296 -394.85815 0 1739100 -394.85817 -394.85817 10.020125 11.808079 10.839019 7.4132774 -394.85817 0 1739200 -394.85835 -394.85835 -3.3888339 -4.7964405 -2.1181345 -3.2519268 -394.85835 0 1739300 -394.85836 -394.85836 0.12672674 -0.03069903 0.19729665 0.2135826 -394.85836 0 1739400 -394.85836 -394.85836 0.14071101 0.34548165 -0.0063137665 0.082965155 -394.85836 0 1739500 -394.85836 -394.85836 -0.0048197811 0.011398276 -0.019939228 -0.0059183915 -394.85836 0 1739600 -394.85836 -394.85836 -7.6656577e-05 -0.00062839112 0.0003480649 5.0356492e-05 -394.85836 0 1739700 -394.85836 -394.85836 1.0748558e-06 1.7182194e-06 -5.7039505e-06 7.2102985e-06 -394.85836 0 1739800 -394.85836 -394.85836 -4.7590458e-09 1.4651519e-07 -1.4043895e-07 -2.0353377e-08 -394.85836 0 1739885 -394.85836 -394.85836 -3.4166318e-08 -2.2442595e-08 -3.6549232e-08 -4.3507127e-08 -394.85836 0 Loop time of 0.835957 on 1 procs for 788 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.858150317 -394.858355054 -394.858355054 Force two-norm initial, final = 0.221149 7.5444e-11 Force max component initial, final = 0.212793 5.23019e-11 Final line search alpha, max atom move = 1 5.23019e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73506 | 0.73506 | 0.73506 | 0.0 | 87.93 Neigh | 0.021153 | 0.021153 | 0.021153 | 0.0 | 2.53 Comm | 0.021421 | 0.021421 | 0.021421 | 0.0 | 2.56 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.02 Modify | 0.00075746 | 0.00075746 | 0.00075746 | 0.0 | 0.09 Other | | 0.05742 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 48 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 : 1739885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739885 -394.85564 -394.85564 55.281257 15.613506 28.264856 121.96541 -394.85564 0 1739900 -394.85569 -394.85569 -17.279859 7.137282 -17.864803 -41.112057 -394.85569 0 1740000 -394.85572 -394.85572 -0.038549408 0.1123057 -0.066246866 -0.16170706 -394.85572 0 1740100 -394.85572 -394.85572 0.023948344 0.056005186 0.0083342106 0.0075056342 -394.85572 0 1740200 -394.85572 -394.85572 0.0031722255 0.0078962355 -0.0022495515 0.0038699924 -394.85572 0 1740300 -394.85572 -394.85572 0.0004104524 0.00018626689 0.00056970184 0.00047538847 -394.85572 0 1740400 -394.85572 -394.85572 -1.8777597e-06 -2.4471875e-06 -2.4527528e-06 -7.3333873e-07 -394.85572 0 1740500 -394.85572 -394.85572 -6.0178378e-09 -1.0301756e-08 -3.7980657e-10 -7.3719508e-09 -394.85572 0 1740600 -394.85572 -394.85572 -6.3993029e-10 -1.9770015e-09 -1.2277486e-10 1.799855e-10 -394.85572 0 1740700 -394.85572 -394.85572 7.2011692e-11 9.5715535e-10 -6.281601e-10 -1.1296017e-10 -394.85572 0 1740800 -394.85572 -394.85572 1.5934989e-09 1.7708612e-09 8.5921607e-10 2.1504193e-09 -394.85572 0 1740810 -394.85572 -394.85572 -9.8887396e-10 -2.6261179e-10 -4.1559785e-10 -2.2884122e-09 -394.85572 0 Loop time of 1.40834 on 1 procs for 925 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.855643065 -394.85572017 -394.85572017 Force two-norm initial, final = 0.152592 2.95249e-12 Force max component initial, final = 0.146645 2.75135e-12 Final line search alpha, max atom move = 1 2.75135e-12 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2411 | 1.2411 | 1.2411 | 0.0 | 88.13 Neigh | 0.012939 | 0.012939 | 0.012939 | 0.0 | 0.92 Comm | 0.035723 | 0.035723 | 0.035723 | 0.0 | 2.54 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.07 Other | | 0.1174 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1740810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740810 -394.86549 -394.86549 24.088238 -22.613964 45.53444 49.344237 -394.86549 0 1740900 -394.86557 -394.86557 1.5904339 -0.88125472 2.9463379 2.7062186 -394.86557 0 1741000 -394.86557 -394.86557 0.28935365 0.067937882 0.45140611 0.34871697 -394.86557 0 1741100 -394.86557 -394.86557 0.081942147 -0.038920529 0.25057762 0.034169351 -394.86557 0 1741200 -394.86557 -394.86557 -0.021633238 -0.018242642 -0.027764285 -0.018892785 -394.86557 0 1741300 -394.86557 -394.86557 0.00011527822 6.0622536e-05 0.00029349 -8.2778778e-06 -394.86557 0 1741327 -394.86557 -394.86557 -0.00073862148 -0.0008587113 -0.00063463973 -0.00072251342 -394.86557 0 Loop time of 0.534161 on 1 procs for 517 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 = -394.865486074 -394.865566128 -394.865566128 Force two-norm initial, final = 0.0902773 1.55233e-06 Force max component initial, final = 0.0593336 1.03265e-06 Final line search alpha, max atom move = 1 1.03265e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45853 | 0.45853 | 0.45853 | 0.0 | 85.84 Neigh | 0.0096922 | 0.0096922 | 0.0096922 | 0.0 | 1.81 Comm | 0.013946 | 0.013946 | 0.013946 | 0.0 | 2.61 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.02 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.10 Other | | 0.05136 | | | 9.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1741327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741327 -394.88561 -394.88561 -1.6060534 -50.044505 65.931938 -20.705593 -394.88561 0 1741400 -394.88582 -394.88582 -2.1323202 -1.1874932 -2.6867077 -2.5227598 -394.88582 0 1741500 -394.88582 -394.88582 -0.087448297 -0.030338941 -0.032459409 -0.19954654 -394.88582 0 1741600 -394.88582 -394.88582 0.02750791 0.072802482 0.058482676 -0.048761428 -394.88582 0 1741700 -394.88582 -394.88582 0.00763206 0.029526464 -0.0033665875 -0.0032636959 -394.88582 0 1741800 -394.88582 -394.88582 -0.046941465 -0.055676119 -0.030235343 -0.054912931 -394.88582 0 1741900 -394.88582 -394.88582 -0.00052018279 -0.0013162562 -0.00024299664 -1.2955677e-06 -394.88582 0 1742000 -394.88582 -394.88582 0.00072221014 0.00098937631 -0.00057992367 0.0017571778 -394.88582 0 1742100 -394.88582 -394.88582 -4.1179843e-06 -4.7240027e-06 -4.636277e-06 -2.9936732e-06 -394.88582 0 1742200 -394.88582 -394.88582 3.3101837e-09 2.792148e-09 7.5268806e-09 -3.8847756e-10 -394.88582 0 1742300 -394.88582 -394.88582 2.3711532e-09 1.4399735e-09 3.3247608e-09 2.3487253e-09 -394.88582 0 1742373 -394.88582 -394.88582 -8.5181254e-10 1.8372072e-10 -1.3446552e-09 -1.3945031e-09 -394.88582 0 Loop time of 1.45979 on 1 procs for 1046 steps with 116 atoms 68.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.885611572 -394.885823474 -394.885823474 Force two-norm initial, final = 0.112625 2.51178e-12 Force max component initial, final = 0.0792805 1.67682e-12 Final line search alpha, max atom move = 1 1.67682e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2993 | 1.2993 | 1.2993 | 0.0 | 89.01 Neigh | 0.021131 | 0.021131 | 0.021131 | 0.0 | 1.45 Comm | 0.037991 | 0.037991 | 0.037991 | 0.0 | 2.60 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0097456 | 0.0097456 | 0.0097456 | 0.0 | 0.67 Other | | 0.0914 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1742373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742373 -394.9131 -394.9131 -11.097893 -50.557975 95.233121 -77.968826 -394.9131 0 1742400 -394.91346 -394.91346 3.5019425 6.9298762 3.3239392 0.25201197 -394.91346 0 1742500 -394.91348 -394.91348 -0.179093 -0.55969808 -0.24464659 0.26706567 -394.91348 0 1742600 -394.91348 -394.91348 0.052090073 -0.3131522 0.24233634 0.22708609 -394.91348 0 1742700 -394.91348 -394.91348 -0.11518726 -0.085695174 -0.12374042 -0.1361262 -394.91348 0 1742718 -394.91348 -394.91348 0.00023112642 -0.00055765117 0.0039541057 -0.0027030752 -394.91348 0 Loop time of 0.347121 on 1 procs for 345 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 = -394.913098943 -394.913483176 -394.913483176 Force two-norm initial, final = 0.170353 8.52899e-06 Force max component initial, final = 0.11451 4.75341e-06 Final line search alpha, max atom move = 1 4.75341e-06 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29628 | 0.29628 | 0.29628 | 0.0 | 85.35 Neigh | 0.012362 | 0.012362 | 0.012362 | 0.0 | 3.56 Comm | 0.0096669 | 0.0096669 | 0.0096669 | 0.0 | 2.78 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.02 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.10 Other | | 0.02837 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1742718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742718 -394.9447 -394.9447 -17.857622 -39.484866 120.9928 -135.0808 -394.9447 0 1742800 -394.94532 -394.94532 0.7516438 1.3108785 0.35800052 0.58605237 -394.94532 0 1742900 -394.94533 -394.94533 0.064992998 0.046199815 0.058353346 0.090425834 -394.94533 0 1743000 -394.94533 -394.94533 -0.42471689 -0.62849764 -0.46884953 -0.17680349 -394.94533 0 1743100 -394.94533 -394.94533 0.01685238 0.024626141 -0.0073920635 0.033323063 -394.94533 0 1743200 -394.94533 -394.94533 0.00067882905 0.0001928466 -0.00150366 0.0033473005 -394.94533 0 1743300 -394.94533 -394.94533 0.0017144567 -0.0026089899 0.0093830715 -0.0016307115 -394.94533 0 1743400 -394.94533 -394.94533 0.0034729761 0.0028839491 0.0051902795 0.0023446998 -394.94533 0 1743500 -394.94533 -394.94533 -1.2515167e-06 4.5966215e-05 -3.3828596e-05 -1.5892169e-05 -394.94533 0 1743600 -394.94533 -394.94533 2.2966199e-06 4.4457643e-06 2.9411192e-06 -4.9702375e-07 -394.94533 0 1743700 -394.94533 -394.94533 -4.3370203e-09 5.9798712e-10 -1.2884418e-08 -7.2463009e-10 -394.94533 0 1743753 -394.94533 -394.94533 -7.4881577e-10 -1.2345598e-09 2.5161145e-10 -1.2634989e-09 -394.94533 0 Loop time of 1.50939 on 1 procs for 1035 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.944698036 -394.945330596 -394.945330596 Force two-norm initial, final = 0.233846 4.63072e-12 Force max component initial, final = 0.162414 1.51934e-12 Final line search alpha, max atom move = 1 1.51934e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2983 | 1.2983 | 1.2983 | 0.0 | 86.01 Neigh | 0.015966 | 0.015966 | 0.015966 | 0.0 | 1.06 Comm | 0.049225 | 0.049225 | 0.049225 | 0.0 | 3.26 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.01 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.07 Other | | 0.1447 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1743753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743753 -394.97859 -394.97859 -53.629592 -45.332547 112.74503 -228.30126 -394.97859 0 1743800 -394.97987 -394.97987 12.487816 -27.527395 55.494815 9.4960278 -394.97987 0 1743900 -394.97995 -394.97995 4.2341829 10.356453 -3.109825 5.4559202 -394.97995 0 1744000 -394.97996 -394.97996 1.3938877 1.6975734 1.1254212 1.3586686 -394.97996 0 1744100 -394.97996 -394.97996 0.031362756 -0.013516894 -0.013457271 0.12106243 -394.97996 0 1744200 -394.97996 -394.97996 0.033781446 0.047538279 0.0089769929 0.044829067 -394.97996 0 1744300 -394.97996 -394.97996 0.02458209 0.043922444 0.0097605508 0.020063275 -394.97996 0 1744400 -394.97996 -394.97996 0.031353059 0.011192376 0.063457574 0.019409227 -394.97996 0 1744500 -394.97996 -394.97996 -0.018245942 0.0072377611 -0.017432394 -0.044543193 -394.97996 0 1744600 -394.97996 -394.97996 -0.0022924485 -0.0084319847 -0.0018345685 0.0033892077 -394.97996 0 1744700 -394.97996 -394.97996 -0.0012144165 -0.00021142312 -0.00082525085 -0.0026065756 -394.97996 0 1744800 -394.97996 -394.97996 -0.0007819274 -0.0012505427 -0.00059078769 -0.00050445184 -394.97996 0 1744900 -394.97996 -394.97996 -3.0069513e-06 -1.8169597e-06 -1.8964087e-06 -5.3074856e-06 -394.97996 0 1745000 -394.97996 -394.97996 -1.7285559e-09 -1.6178939e-09 -9.2756771e-10 -2.640206e-09 -394.97996 0 1745053 -394.97996 -394.97996 -4.501864e-10 1.7478653e-09 -3.6845215e-09 5.8609702e-10 -394.97996 0 Loop time of 1.67501 on 1 procs for 1300 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.978589982 -394.979955444 -394.979955444 Force two-norm initial, final = 0.324664 5.35886e-12 Force max component initial, final = 0.274473 4.42787e-12 Final line search alpha, max atom move = 1 4.42787e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.471 | 1.471 | 1.471 | 0.0 | 87.82 Neigh | 0.041327 | 0.041327 | 0.041327 | 0.0 | 2.47 Comm | 0.036794 | 0.036794 | 0.036794 | 0.0 | 2.20 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.0013039 | 0.0013039 | 0.0013039 | 0.0 | 0.08 Other | | 0.1243 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745053 -395.01608 -395.01608 -100.34542 -50.652574 70.539912 -320.92361 -395.01608 0 1745100 -395.01811 -395.01811 3.3631623 8.0647755 5.8522041 -3.8274927 -395.01811 0 1745200 -395.01824 -395.01824 -0.85862204 -1.426377 -0.71937437 -0.43011473 -395.01824 0 1745300 -395.01824 -395.01824 0.22687816 -0.047647093 0.31005649 0.41822509 -395.01824 0 1745400 -395.01824 -395.01824 -0.0035199127 -0.017386566 -0.0010663965 0.0078932238 -395.01824 0 1745500 -395.01824 -395.01824 -0.035433314 -0.055909295 -0.082854637 0.032463989 -395.01824 0 1745600 -395.01824 -395.01824 -0.02203268 -0.051853269 -0.020721947 0.0064771752 -395.01824 0 1745700 -395.01824 -395.01824 -0.01445973 -0.0045671539 -0.040924513 0.0021124758 -395.01824 0 1745728 -395.01824 -395.01824 -0.006899945 0.00070201735 -0.017533799 -0.0038680528 -395.01824 0 Loop time of 1.13437 on 1 procs for 675 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.016080485 -395.018239997 -395.018239997 Force two-norm initial, final = 0.416339 2.21734e-05 Force max component initial, final = 0.385759 2.10667e-05 Final line search alpha, max atom move = 1 2.10667e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94388 | 0.94388 | 0.94388 | 0.0 | 83.21 Neigh | 0.038521 | 0.038521 | 0.038521 | 0.0 | 3.40 Comm | 0.036015 | 0.036015 | 0.036015 | 0.0 | 3.17 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.07 Other | | 0.1151 | | | 10.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1745728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745728 -395.0541 -395.0541 -72.85971 23.223648 18.990623 -260.7934 -395.0541 0 1745800 -395.05528 -395.05528 6.504651 28.261185 -19.291141 10.543909 -395.05528 0 1745900 -395.05532 -395.05532 5.7063348 9.3235234 -4.2576039 12.053085 -395.05532 0 1746000 -395.05532 -395.05532 0.1122017 0.21489909 0.01809424 0.10361178 -395.05532 0 1746100 -395.05532 -395.05532 0.0028164433 0.086733787 -0.01708494 -0.061199517 -395.05532 0 1746200 -395.05532 -395.05532 0.034194065 -0.0033594977 0.0084331123 0.097508579 -395.05532 0 1746300 -395.05532 -395.05532 0.011977654 0.012548997 0.024007511 -0.00062354635 -395.05532 0 1746400 -395.05532 -395.05532 0.01677897 0.0095825192 0.033659592 0.0070947985 -395.05532 0 1746436 -395.05532 -395.05532 -0.00036753087 0.0025376816 -0.0022127918 -0.0014274824 -395.05532 0 Loop time of 0.945769 on 1 procs for 708 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.054096118 -395.055319011 -395.055319011 Force two-norm initial, final = 0.32832 7.7229e-06 Force max component initial, final = 0.313403 3.04871e-06 Final line search alpha, max atom move = 1 3.04871e-06 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79594 | 0.79594 | 0.79594 | 0.0 | 84.16 Neigh | 0.041746 | 0.041746 | 0.041746 | 0.0 | 4.41 Comm | 0.024058 | 0.024058 | 0.024058 | 0.0 | 2.54 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.02 Modify | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.09 Other | | 0.08304 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 1746436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746436 -395.0836 -395.0836 -27.603894 127.10473 -25.065154 -184.85126 -395.0836 0 1746500 -395.08417 -395.08417 -0.25900404 -2.0080422 3.3911091 -2.1600791 -395.08417 0 1746600 -395.08419 -395.08419 0.21680783 0.025319953 -0.20113245 0.82623598 -395.08419 0 1746700 -395.08419 -395.08419 -0.056187528 -0.062624711 -0.050701897 -0.055235977 -395.08419 0 1746800 -395.08419 -395.08419 0.014283781 0.15000936 0.15095396 -0.25811198 -395.08419 0 1746900 -395.08419 -395.08419 0.051126296 0.09574222 -0.041065402 0.09870207 -395.08419 0 1747000 -395.08419 -395.08419 0.077471027 -0.066775439 0.1337704 0.16541812 -395.08419 0 1747091 -395.08419 -395.08419 -0.0061197129 -0.015180039 0.0067657742 -0.0099448737 -395.08419 0 Loop time of 1.1159 on 1 procs for 655 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.083597881 -395.084192184 -395.084192184 Force two-norm initial, final = 0.277827 2.35739e-05 Force max component initial, final = 0.222103 1.82329e-05 Final line search alpha, max atom move = 1 1.82329e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96205 | 0.96205 | 0.96205 | 0.0 | 86.21 Neigh | 0.026885 | 0.026885 | 0.026885 | 0.0 | 2.41 Comm | 0.036417 | 0.036417 | 0.036417 | 0.0 | 3.26 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.07 Other | | 0.08966 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1747091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747091 -395.10149 -395.10149 17.720563 219.44089 -44.348881 -121.93032 -395.10149 0 1747100 -395.10169 -395.10169 6.8776211 14.906396 16.428644 -10.702176 -395.10169 0 1747200 -395.10178 -395.10178 1.1900882 -1.6529448 3.9004965 1.3227129 -395.10178 0 1747300 -395.10178 -395.10178 -0.059322645 -0.094445126 -0.15838881 0.074865998 -395.10178 0 1747400 -395.10178 -395.10178 0.069119384 0.13520233 0.057094824 0.015060993 -395.10178 0 1747500 -395.10178 -395.10178 -0.024625339 0.018787937 -0.0049501788 -0.087713776 -395.10178 0 1747600 -395.10178 -395.10178 -0.031111211 -0.024054273 -0.046884501 -0.022394859 -395.10178 0 1747700 -395.10178 -395.10178 -0.0085847073 0.0024473944 -0.022291785 -0.0059097313 -395.10178 0 1747800 -395.10178 -395.10178 -0.0035046919 -0.10011927 0.029687715 0.059917475 -395.10178 0 1747827 -395.10178 -395.10178 0.0047777458 -0.0036923268 0.017123161 0.00090240356 -395.10178 0 Loop time of 1.11976 on 1 procs for 736 steps with 116 atoms 66.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.101492629 -395.101780024 -395.101780024 Force two-norm initial, final = 0.308254 2.14029e-05 Force max component initial, final = 0.263638 2.05746e-05 Final line search alpha, max atom move = 1 2.05746e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91585 | 0.91585 | 0.91585 | 0.0 | 81.79 Neigh | 0.048532 | 0.048532 | 0.048532 | 0.0 | 4.33 Comm | 0.020935 | 0.020935 | 0.020935 | 0.0 | 1.87 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.1336 | | | 11.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 64 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 : 1747827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747827 -395.11032 -395.11032 25.550093 194.19891 -41.538286 -76.010343 -395.11032 0 1747900 -395.11043 -395.11043 -0.9265686 -0.89355279 -1.0339789 -0.85217414 -395.11043 0 1748000 -395.11044 -395.11044 0.010980937 -0.040157477 0.014651148 0.058449138 -395.11044 0 1748100 -395.11044 -395.11044 -0.09819315 -0.13555388 -0.12857549 -0.030450084 -395.11044 0 1748200 -395.11044 -395.11044 -0.21062282 -0.29391279 -0.020080684 -0.317875 -395.11044 0 1748300 -395.11044 -395.11044 -0.0047828159 -0.012531399 0.0091363277 -0.010953376 -395.11044 0 1748400 -395.11044 -395.11044 -0.00017145343 -0.00098174126 -2.8138286e-06 0.0004701948 -395.11044 0 1748500 -395.11044 -395.11044 -0.00048392639 0.0011993565 -0.00084305888 -0.0018080768 -395.11044 0 1748600 -395.11044 -395.11044 2.7968101e-06 2.8272202e-06 3.7926895e-06 1.7705207e-06 -395.11044 0 1748700 -395.11044 -395.11044 -3.1579636e-08 -4.117069e-08 -3.6813294e-08 -1.6754925e-08 -395.11044 0 1748800 -395.11044 -395.11044 5.0039289e-09 1.9886683e-09 1.5638948e-08 -2.6158299e-09 -395.11044 0 1748873 -395.11044 -395.11044 3.6216399e-09 9.6607022e-10 3.7727914e-09 6.1260582e-09 -395.11044 0 Loop time of 1.1125 on 1 procs for 1046 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110320252 -395.110435501 -395.110435501 Force two-norm initial, final = 0.256005 1.06373e-11 Force max component initial, final = 0.233305 7.36098e-12 Final line search alpha, max atom move = 1 7.36098e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99012 | 0.99012 | 0.99012 | 0.0 | 89.00 Neigh | 0.0084038 | 0.0084038 | 0.0084038 | 0.0 | 0.76 Comm | 0.025734 | 0.025734 | 0.025734 | 0.0 | 2.31 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.02 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.09 Other | | 0.08701 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1748873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748873 -395.11431 -395.11431 14.745037 108.19216 -35.875739 -28.081311 -395.11431 0 1748900 -395.11433 -395.11433 2.1201779 2.4899537 2.1261616 1.7444186 -395.11433 0 1749000 -395.11433 -395.11433 0.41148394 0.86252451 0.90724139 -0.53531407 -395.11433 0 1749100 -395.11433 -395.11433 0.34830778 0.68893492 0.57890179 -0.22291338 -395.11433 0 1749200 -395.11433 -395.11433 0.18840294 0.37013354 0.31493727 -0.11986198 -395.11433 0 1749300 -395.11433 -395.11433 -0.075809874 -0.036966781 -0.034145749 -0.15631709 -395.11433 0 1749400 -395.11433 -395.11433 -0.012003879 0.0065196294 -0.024243764 -0.018287503 -395.11433 0 1749500 -395.11433 -395.11433 -0.0030783878 -0.00324167 -0.0038149362 -0.0021785571 -395.11433 0 1749600 -395.11433 -395.11433 0.00024879999 0.00020325955 0.00018100057 0.00036213984 -395.11433 0 1749700 -395.11433 -395.11433 7.2000782e-05 8.1528266e-05 9.4995602e-05 3.9478477e-05 -395.11433 0 1749800 -395.11433 -395.11433 1.7880142e-07 -1.8513599e-06 1.7708477e-07 2.2106794e-06 -395.11433 0 1749900 -395.11433 -395.11433 1.2832596e-08 -2.5983947e-08 9.3779712e-09 5.5103763e-08 -395.11433 0 1749902 -395.11433 -395.11433 3.8014163e-08 5.0454313e-09 8.780087e-08 2.1196187e-08 -395.11433 0 Loop time of 1.43546 on 1 procs for 1029 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114306298 -395.114328872 -395.114328872 Force two-norm initial, final = 0.141267 1.13165e-10 Force max component initial, final = 0.129981 1.05494e-10 Final line search alpha, max atom move = 1 1.05494e-10 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2171 | 1.2171 | 1.2171 | 0.0 | 84.79 Neigh | 0.0022051 | 0.0022051 | 0.0022051 | 0.0 | 0.15 Comm | 0.065513 | 0.065513 | 0.065513 | 0.0 | 4.56 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.06 Other | | 0.1495 | | | 10.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1749902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749902 -395.11485 -395.11485 1.8987932 11.279276 -28.405815 22.822919 -395.11485 0 1750000 -395.11492 -395.11492 -0.72900134 0.27525782 0.011168283 -2.4734301 -395.11492 0 1750100 -395.11492 -395.11492 0.0046205056 0.0045053041 0.023136417 -0.013780204 -395.11492 0 1750200 -395.11492 -395.11492 -0.0030929718 -0.002435035 -0.0036157956 -0.0032280848 -395.11492 0 1750300 -395.11492 -395.11492 -0.00061509055 0.00037479537 -0.0068869116 0.0046668446 -395.11492 0 1750400 -395.11492 -395.11492 0.0046201224 0.003188396 0.0061129938 0.0045589775 -395.11492 0 1750500 -395.11492 -395.11492 0.0019242623 0.0015711783 0.0018258286 0.0023757801 -395.11492 0 1750600 -395.11492 -395.11492 0.0016687414 0.0017226466 0.0013779282 0.0019056494 -395.11492 0 1750700 -395.11492 -395.11492 -6.5082732e-08 2.0384511e-06 1.2040614e-06 -3.4377606e-06 -395.11492 0 1750800 -395.11492 -395.11492 -1.4229143e-08 8.1557643e-08 -4.7003107e-08 -7.7241966e-08 -395.11492 0 1750900 -395.11492 -395.11492 5.6772455e-09 4.6566317e-09 5.9267588e-09 6.448346e-09 -395.11492 0 1751000 -395.11492 -395.11492 -2.6392078e-09 7.7520148e-09 8.0678579e-09 -2.3737496e-08 -395.11492 0 1751078 -395.11492 -395.11492 -2.318246e-10 1.2125092e-10 -1.3181479e-09 5.0142319e-10 -395.11492 0 Loop time of 1.97382 on 1 procs for 1176 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114849991 -395.114923941 -395.114923941 Force two-norm initial, final = 0.0529568 1.90831e-12 Force max component initial, final = 0.034127 1.58372e-12 Final line search alpha, max atom move = 1 1.58372e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7899 | 1.7899 | 1.7899 | 0.0 | 90.68 Neigh | 0.008652 | 0.008652 | 0.008652 | 0.0 | 0.44 Comm | 0.04609 | 0.04609 | 0.04609 | 0.0 | 2.34 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.01 Modify | 0.0012085 | 0.0012085 | 0.0012085 | 0.0 | 0.06 Other | | 0.1277 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1751078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751078 -395.10939 -395.10939 -16.531642 -88.747647 -19.567317 58.720036 -395.10939 0 1751100 -395.10958 -395.10958 1.5478586 8.0807002 10.580643 -14.017768 -395.10958 0 1751200 -395.10959 -395.10959 0.25576941 -0.17374684 0.2753508 0.66570428 -395.10959 0 1751300 -395.10959 -395.10959 0.1560604 0.26885239 0.045146856 0.15418197 -395.10959 0 1751400 -395.10959 -395.10959 0.11692998 0.01403708 0.20683499 0.12991786 -395.10959 0 1751500 -395.10959 -395.10959 -0.0046146604 -0.0094300601 0.0012229929 -0.0056369141 -395.10959 0 1751600 -395.10959 -395.10959 -0.015322485 -0.013989754 -0.034722576 0.0027448747 -395.10959 0 1751700 -395.10959 -395.10959 -0.0030333827 -0.0020618643 -0.00117337 -0.0058649139 -395.10959 0 1751800 -395.10959 -395.10959 -0.00056815398 -0.00089679452 0.00082048954 -0.001628157 -395.10959 0 1751892 -395.10959 -395.10959 -3.1686289e-05 -3.0783442e-05 -1.4500526e-06 -6.2825371e-05 -395.10959 0 Loop time of 1.03693 on 1 procs for 814 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10938543 -395.109585516 -395.109585516 Force two-norm initial, final = 0.137084 2.10852e-07 Force max component initial, final = 0.106625 7.54732e-08 Final line search alpha, max atom move = 1 7.54732e-08 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91194 | 0.91194 | 0.91194 | 0.0 | 87.95 Neigh | 0.005759 | 0.005759 | 0.005759 | 0.0 | 0.56 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 1.98 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00076914 | 0.00076914 | 0.00076914 | 0.0 | 0.07 Other | | 0.09776 | | | 9.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1751892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751892 -395.09274 -395.09274 -48.233267 -195.24657 -25.321116 75.867886 -395.09274 0 1751900 -395.093 -395.093 -44.183339 -50.348532 -38.932271 -43.269215 -395.093 0 1752000 -395.09304 -395.09304 0.95607112 2.601533 -1.0359279 1.3026083 -395.09304 0 1752100 -395.09304 -395.09304 0.021968552 0.16267814 -0.0076465723 -0.089125916 -395.09304 0 1752200 -395.09304 -395.09304 -0.03295642 -0.11532488 -0.041961615 0.058417234 -395.09304 0 1752300 -395.09304 -395.09304 -0.0040344173 0.0019929129 -0.0052040015 -0.0088921633 -395.09304 0 1752400 -395.09304 -395.09304 -0.00371919 0.0010691905 -0.0049168591 -0.0073099014 -395.09304 0 1752500 -395.09304 -395.09304 -0.0012324292 -0.0034174989 0.00057152744 -0.00085131618 -395.09304 0 1752600 -395.09304 -395.09304 -0.0032417443 -0.0042476191 -0.0018079928 -0.003669621 -395.09304 0 1752700 -395.09304 -395.09304 2.213511e-05 1.7362216e-05 1.4837576e-05 3.4205539e-05 -395.09304 0 1752800 -395.09304 -395.09304 1.4943821e-08 1.0356488e-07 1.0482663e-07 -1.6356005e-07 -395.09304 0 1752900 -395.09304 -395.09304 2.4144095e-08 5.3823099e-08 -2.3794235e-08 4.2403422e-08 -395.09304 0 1752954 -395.09304 -395.09304 1.2932059e-08 -1.0246428e-08 3.2704775e-08 1.6337829e-08 -395.09304 0 Loop time of 1.26758 on 1 procs for 1062 steps with 116 atoms 79.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.09273818 -395.093038662 -395.093038662 Force two-norm initial, final = 0.25903 4.76242e-11 Force max component initial, final = 0.234578 3.92879e-11 Final line search alpha, max atom move = 1 3.92879e-11 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1139 | 1.1139 | 1.1139 | 0.0 | 87.87 Neigh | 0.005471 | 0.005471 | 0.005471 | 0.0 | 0.43 Comm | 0.026918 | 0.026918 | 0.026918 | 0.0 | 2.12 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.02 Modify | 0.0010266 | 0.0010266 | 0.0010266 | 0.0 | 0.08 Other | | 0.1201 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1752954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752954 -395.06209 -395.06209 -36.482923 -196.16659 -46.958769 133.67659 -395.06209 0 1753000 -395.06265 -395.06265 -2.0288413 -0.28736409 0.90896698 -6.7081267 -395.06265 0 1753100 -395.06266 -395.06266 -1.4889483 -1.5609863 -1.5783704 -1.3274883 -395.06266 0 1753200 -395.06266 -395.06266 -0.21361088 -0.58885666 -0.32621169 0.27423573 -395.06266 0 1753300 -395.06266 -395.06266 -0.10129608 -0.027323897 -0.16091706 -0.11564727 -395.06266 0 1753400 -395.06266 -395.06266 -0.057354952 -0.036540036 -0.1215281 -0.013996719 -395.06266 0 1753500 -395.06266 -395.06266 -0.033929889 -0.037310556 -0.021595831 -0.042883279 -395.06266 0 1753600 -395.06266 -395.06266 -0.011925197 -0.010149993 -0.016478184 -0.0091474135 -395.06266 0 1753628 -395.06266 -395.06266 -0.018477434 -0.030543506 -0.017806462 -0.0070823346 -395.06266 0 Loop time of 0.890209 on 1 procs for 674 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.062093689 -395.062661337 -395.062661337 Force two-norm initial, final = 0.299891 6.2123e-05 Force max component initial, final = 0.23567 3.67033e-05 Final line search alpha, max atom move = 1 3.67033e-05 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77483 | 0.77483 | 0.77483 | 0.0 | 87.04 Neigh | 0.019729 | 0.019729 | 0.019729 | 0.0 | 2.22 Comm | 0.024369 | 0.024369 | 0.024369 | 0.0 | 2.74 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.07 Other | | 0.07051 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1753628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753628 -395.02097 -395.02097 37.639178 -83.448475 -63.36487 259.73088 -395.02097 0 1753700 -395.02239 -395.02239 -7.6515462 -13.261386 -8.1877321 -1.5055207 -395.02239 0 1753800 -395.02243 -395.02243 0.042067963 -0.2909837 0.35157976 0.065607824 -395.02243 0 1753900 -395.02243 -395.02243 0.17380747 -0.20787864 0.32834719 0.40095387 -395.02243 0 1754000 -395.02243 -395.02243 1.864937 2.5624636 1.3614414 1.6709062 -395.02243 0 1754100 -395.02243 -395.02243 -0.026601515 -0.030447157 -0.015967504 -0.033389884 -395.02243 0 1754200 -395.02243 -395.02243 -0.011199804 -0.018268665 -0.0087693806 -0.0065613673 -395.02243 0 1754300 -395.02243 -395.02243 -0.00073427784 -0.0009766439 -0.00046679453 -0.00075939509 -395.02243 0 1754400 -395.02243 -395.02243 1.8396035e-05 0.00011142209 9.1507313e-05 -0.0001477413 -395.02243 0 1754500 -395.02243 -395.02243 2.8794028e-07 3.319439e-06 -1.0152112e-06 -1.440407e-06 -395.02243 0 1754568 -395.02243 -395.02243 3.677253e-09 1.0978263e-08 -2.6052485e-08 2.6105981e-08 -395.02243 0 Loop time of 1.43499 on 1 procs for 940 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.020974669 -395.022426201 -395.022426201 Force two-norm initial, final = 0.35495 8.92514e-11 Force max component initial, final = 0.312027 3.1356e-11 Final line search alpha, max atom move = 1 3.1356e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2224 | 1.2224 | 1.2224 | 0.0 | 85.19 Neigh | 0.028777 | 0.028777 | 0.028777 | 0.0 | 2.01 Comm | 0.037158 | 0.037158 | 0.037158 | 0.0 | 2.59 Output | 0.00026155 | 0.00026155 | 0.00026155 | 0.0 | 0.02 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.07 Other | | 0.1454 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1754568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754568 -394.97754 -394.97754 99.234551 2.9175958 -68.247409 363.03347 -394.97754 0 1754600 -394.97983 -394.97983 -27.952208 -17.356926 -34.844191 -31.655507 -394.97983 0 1754700 -394.97994 -394.97994 1.7004795 0.94483046 2.4668925 1.6897155 -394.97994 0 1754800 -394.97995 -394.97995 -0.025758851 -0.065613684 0.029241097 -0.040903965 -394.97995 0 1754900 -394.97995 -394.97995 -0.026027457 0.076426378 0.031234162 -0.18574291 -394.97995 0 1755000 -394.97995 -394.97995 -0.042271929 -0.034645328 -0.0033049988 -0.088865461 -394.97995 0 1755100 -394.97995 -394.97995 0.0041846073 -0.01385004 0.015903533 0.01050033 -394.97995 0 1755200 -394.97995 -394.97995 0.0019556033 0.0044775652 0.0048817862 -0.0034925415 -394.97995 0 1755300 -394.97995 -394.97995 0.0012306211 0.0020927563 0.0005009951 0.0010981118 -394.97995 0 1755380 -394.97995 -394.97995 -8.6817982e-09 -9.5156444e-09 -2.0748714e-08 4.2189641e-09 -394.97995 0 Loop time of 0.919165 on 1 procs for 812 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 = -394.977544815 -394.979948801 -394.979948801 Force two-norm initial, final = 0.466019 7.83045e-10 Force max component initial, final = 0.43617 1.96984e-10 Final line search alpha, max atom move = 1 1.96984e-10 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7807 | 0.7807 | 0.7807 | 0.0 | 84.94 Neigh | 0.031531 | 0.031531 | 0.031531 | 0.0 | 3.43 Comm | 0.025952 | 0.025952 | 0.025952 | 0.0 | 2.82 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.02 Modify | 0.000947 | 0.000947 | 0.000947 | 0.0 | 0.10 Other | | 0.07987 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1755380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755380 -394.93637 -394.93637 88.554647 3.9766194 -62.16081 323.84813 -394.93637 0 1755400 -394.93793 -394.93793 -8.2368489 -9.3787865 -10.409198 -4.9225625 -394.93793 0 1755500 -394.9381 -394.9381 0.24208646 3.0500736 -0.0057801804 -2.318034 -394.9381 0 1755600 -394.9381 -394.9381 0.15277906 0.17963804 0.068635829 0.2100633 -394.9381 0 1755700 -394.9381 -394.9381 0.0054146776 0.033063873 0.014682217 -0.031502057 -394.9381 0 1755800 -394.9381 -394.9381 -0.0096115628 -0.024126768 0.015497923 -0.020205843 -394.9381 0 1755900 -394.9381 -394.9381 0.00085967509 0.0055259678 -0.0013574502 -0.0015894923 -394.9381 0 1756000 -394.9381 -394.9381 7.148165e-05 0.00018986534 0.00037788818 -0.00035330857 -394.9381 0 1756100 -394.9381 -394.9381 3.5830185e-05 3.3230793e-05 3.6549182e-05 3.7710581e-05 -394.9381 0 1756200 -394.9381 -394.9381 1.4723274e-08 7.8196633e-08 2.3039275e-07 -2.6441956e-07 -394.9381 0 1756300 -394.9381 -394.9381 -3.3006547e-09 -6.3830259e-09 -2.9058177e-09 -6.1312039e-10 -394.9381 0 1756307 -394.9381 -394.9381 2.3017358e-09 1.6051841e-09 2.5533163e-09 2.7467072e-09 -394.9381 0 Loop time of 1.47959 on 1 procs for 927 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.936366855 -394.938103994 -394.938103994 Force two-norm initial, final = 0.414535 5.9499e-12 Force max component initial, final = 0.389164 3.30018e-12 Final line search alpha, max atom move = 1 3.30018e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2779 | 1.2779 | 1.2779 | 0.0 | 86.37 Neigh | 0.035261 | 0.035261 | 0.035261 | 0.0 | 2.38 Comm | 0.053421 | 0.053421 | 0.053421 | 0.0 | 3.61 Output | 0.0002234 | 0.0002234 | 0.0002234 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.07 Other | | 0.1118 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1756307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756307 -394.89561 -394.89561 88.304866 13.900628 -45.456392 296.47036 -394.89561 0 1756400 -394.89693 -394.89693 2.167034 2.2580487 1.6643505 2.5787029 -394.89693 0 1756500 -394.89693 -394.89693 -0.57159548 -0.17769061 0.14338495 -1.6804808 -394.89693 0 1756600 -394.89693 -394.89693 -0.45510225 -1.1186118 0.032278528 -0.27897348 -394.89693 0 1756700 -394.89693 -394.89693 -0.17563051 -0.13771524 0.024274957 -0.41345124 -394.89693 0 1756800 -394.89693 -394.89693 0.056926004 -0.15569425 0.096297888 0.23017437 -394.89693 0 1756900 -394.89693 -394.89693 -0.0018343377 -0.013270322 0.0010536973 0.0067136113 -394.89693 0 1757000 -394.89693 -394.89693 -0.0015037767 -0.00045975781 -0.0029295162 -0.0011220562 -394.89693 0 1757100 -394.89693 -394.89693 -0.0017749352 -0.0021757857 -0.0017719675 -0.0013770525 -394.89693 0 1757200 -394.89693 -394.89693 5.7641936e-07 -7.0410302e-07 7.4095762e-06 -4.9762151e-06 -394.89693 0 1757300 -394.89693 -394.89693 7.1456368e-09 3.0153167e-08 -3.9155782e-09 -4.8006788e-09 -394.89693 0 1757400 -394.89693 -394.89693 1.3839108e-08 5.5283966e-09 2.1153419e-08 1.4835509e-08 -394.89693 0 1757500 -394.89693 -394.89693 6.1762998e-09 6.7077702e-09 1.0808654e-08 1.0124755e-09 -394.89693 0 1757516 -394.89693 -394.89693 2.8422542e-10 1.5287784e-10 1.7325004e-11 6.8247341e-10 -394.89693 0 Loop time of 1.74366 on 1 procs for 1209 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.895612574 -394.89693106 -394.89693106 Force two-norm initial, final = 0.375486 1.11591e-12 Force max component initial, final = 0.356321 8.2015e-13 Final line search alpha, max atom move = 1 8.2015e-13 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4802 | 1.4802 | 1.4802 | 0.0 | 84.89 Neigh | 0.030204 | 0.030204 | 0.030204 | 0.0 | 1.73 Comm | 0.050972 | 0.050972 | 0.050972 | 0.0 | 2.92 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.07 Other | | 0.1809 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 72 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 : 1757516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757516 -394.85721 -394.85721 100.39396 43.695322 -26.589884 284.07643 -394.85721 0 1757600 -394.85832 -394.85832 -1.8318097 -1.221833 -3.3923574 -0.8812386 -394.85832 0 1757700 -394.85833 -394.85833 -0.0322466 0.083870041 -0.15229215 -0.028317688 -394.85833 0 1757800 -394.85833 -394.85833 0.04887317 0.04961337 0.047531984 0.049474157 -394.85833 0 1757900 -394.85833 -394.85833 0.00045409723 0.0037745612 -0.0019073689 -0.00050490055 -394.85833 0 1757941 -394.85833 -394.85833 -0.00016987999 0.0003232571 -0.0011089874 0.00027609039 -394.85833 0 Loop time of 0.524988 on 1 procs for 425 steps with 116 atoms 84.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.857212985 -394.858331901 -394.858331901 Force two-norm initial, final = 0.359054 1.43814e-06 Force max component initial, final = 0.341478 1.33344e-06 Final line search alpha, max atom move = 1 1.33344e-06 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43493 | 0.43493 | 0.43493 | 0.0 | 82.85 Neigh | 0.041463 | 0.041463 | 0.041463 | 0.0 | 7.90 Comm | 0.012973 | 0.012973 | 0.012973 | 0.0 | 2.47 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.02 Modify | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.08 Other | | 0.03507 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1757941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757941 -394.82417 -394.82417 110.10547 73.830697 -9.5290839 266.01479 -394.82417 0 1758000 -394.82504 -394.82504 -2.1495277 -2.6652255 -1.8412985 -1.9420592 -394.82504 0 1758100 -394.82507 -394.82507 -0.059723145 -0.15264652 0.0850395 -0.11156241 -394.82507 0 1758200 -394.82507 -394.82507 0.14850538 0.27134043 -0.0060829256 0.18025864 -394.82507 0 1758267 -394.82507 -394.82507 -0.035128114 -0.014769386 -0.056389124 -0.034225832 -394.82507 0 Loop time of 0.345409 on 1 procs for 326 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 = -394.824165494 -394.825071642 -394.825071642 Force two-norm initial, final = 0.341409 9.33139e-05 Force max component initial, final = 0.319823 6.7815e-05 Final line search alpha, max atom move = 1 6.7815e-05 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27995 | 0.27995 | 0.27995 | 0.0 | 81.05 Neigh | 0.027793 | 0.027793 | 0.027793 | 0.0 | 8.05 Comm | 0.010325 | 0.010325 | 0.010325 | 0.0 | 2.99 Output | 5.2691e-05 | 5.2691e-05 | 5.2691e-05 | 0.0 | 0.02 Modify | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.10 Other | | 0.02694 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 60 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 : 1758267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758267 -394.79922 -394.79922 110.82779 90.141829 2.8327246 239.50882 -394.79922 0 1758300 -394.79979 -394.79979 28.138454 10.01131 63.155259 11.248793 -394.79979 0 1758400 -394.79986 -394.79986 -0.83424374 -2.9350814 -2.3211903 2.7535405 -394.79986 0 1758500 -394.79986 -394.79986 -0.27013056 -0.46017722 0.033486125 -0.38370057 -394.79986 0 1758600 -394.79986 -394.79986 -0.8623793 -0.3503384 -1.091994 -1.1448055 -394.79986 0 1758700 -394.79986 -394.79986 -0.084796984 -0.041147382 -0.13418055 -0.079063016 -394.79986 0 1758800 -394.79986 -394.79986 -0.049013409 -0.036916109 -0.058587381 -0.051536735 -394.79986 0 1758900 -394.79986 -394.79986 -0.0024782681 -0.0049954924 -0.00016063058 -0.0022786813 -394.79986 0 1759000 -394.79986 -394.79986 -0.0032357963 -0.002463375 -0.0032017576 -0.0040422564 -394.79986 0 1759100 -394.79986 -394.79986 -2.2839673e-08 3.8776626e-07 -2.266885e-07 -2.2959677e-07 -394.79986 0 1759200 -394.79986 -394.79986 -1.4795671e-09 -1.9975475e-09 -1.532135e-09 -9.0901882e-10 -394.79986 0 1759300 -394.79986 -394.79986 -9.0696642e-10 -1.3312703e-10 -4.024151e-10 -2.1853571e-09 -394.79986 0 1759324 -394.79986 -394.79986 6.3282483e-09 8.2012783e-09 3.3445818e-09 7.4388847e-09 -394.79986 0 Loop time of 1.16501 on 1 procs for 1057 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.799222237 -394.799855882 -394.799855882 Force two-norm initial, final = 0.313747 1.39581e-11 Force max component initial, final = 0.28801 9.86312e-12 Final line search alpha, max atom move = 1 9.86312e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99412 | 0.99412 | 0.99412 | 0.0 | 85.33 Neigh | 0.046355 | 0.046355 | 0.046355 | 0.0 | 3.98 Comm | 0.027321 | 0.027321 | 0.027321 | 0.0 | 2.35 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.00096416 | 0.00096416 | 0.00096416 | 0.0 | 0.08 Other | | 0.09602 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 76 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 : 1759324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759324 -394.78416 -394.78416 91.505273 74.553726 7.2695249 192.69257 -394.78416 0 1759400 -394.78447 -394.78447 -1.1639982 -0.9752643 -0.43956648 -2.0771637 -394.78447 0 1759500 -394.78448 -394.78448 0.8604212 0.7479909 1.150187 0.68308569 -394.78448 0 1759600 -394.78448 -394.78448 0.022838624 0.033069998 0.033109529 0.0023363459 -394.78448 0 1759700 -394.78448 -394.78448 -0.0096376777 -0.013078944 -0.0016239257 -0.014210164 -394.78448 0 1759800 -394.78448 -394.78448 0.00052311024 0.003159348 0.003112947 -0.0047029642 -394.78448 0 1759877 -394.78448 -394.78448 -0.0061875474 0.0012481313 -0.0081822637 -0.01162851 -394.78448 0 Loop time of 0.716203 on 1 procs for 553 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.784164007 -394.784479398 -394.784479398 Force two-norm initial, final = 0.251452 1.79199e-05 Force max component initial, final = 0.231757 1.39857e-05 Final line search alpha, max atom move = 1 1.39857e-05 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61526 | 0.61526 | 0.61526 | 0.0 | 85.91 Neigh | 0.021214 | 0.021214 | 0.021214 | 0.0 | 2.96 Comm | 0.01551 | 0.01551 | 0.01551 | 0.0 | 2.17 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.07 Other | | 0.06358 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 52 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 : 1759877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759877 -394.77943 -394.77943 52.586989 30.234081 9.7066991 117.82019 -394.77943 0 1759900 -394.77949 -394.77949 1.3693683 4.2678535 0.41372698 -0.57347549 -394.77949 0 1760000 -394.77951 -394.77951 -0.089672997 -0.44205293 1.1458997 -0.97286579 -394.77951 0 1760100 -394.77951 -394.77951 0.49991451 1.5031889 -0.44698096 0.44353559 -394.77951 0 1760200 -394.77951 -394.77951 -0.0022773658 0.0020467523 -0.010069243 0.0011903936 -394.77951 0 1760300 -394.77951 -394.77951 -0.0014768226 -0.0011685905 -0.002155387 -0.0011064902 -394.77951 0 1760400 -394.77951 -394.77951 -4.6992831e-06 -6.4802633e-06 1.9706129e-05 -2.7323715e-05 -394.77951 0 1760500 -394.77951 -394.77951 5.3667222e-08 -4.4331855e-07 2.6249304e-06 -2.0206102e-06 -394.77951 0 1760600 -394.77951 -394.77951 3.2566072e-09 2.0300485e-08 -2.5084295e-08 1.4553632e-08 -394.77951 0 1760700 -394.77951 -394.77951 -6.9082936e-10 -4.04659e-10 -6.4954745e-10 -1.0182816e-09 -394.77951 0 1760800 -394.77951 -394.77951 1.0221018e-09 3.6357761e-10 1.8201943e-09 8.8253337e-10 -394.77951 0 1760819 -394.77951 -394.77951 1.2045289e-09 1.18706e-09 1.8700867e-09 5.5644005e-10 -394.77951 0 Loop time of 0.875824 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 = -394.779433718 -394.779513162 -394.779513162 Force two-norm initial, final = 0.147591 2.94611e-12 Force max component initial, final = 0.141728 2.24982e-12 Final line search alpha, max atom move = 1 2.24982e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76887 | 0.76887 | 0.76887 | 0.0 | 87.79 Neigh | 0.011445 | 0.011445 | 0.011445 | 0.0 | 1.31 Comm | 0.023501 | 0.023501 | 0.023501 | 0.0 | 2.68 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.10 Other | | 0.07099 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1760819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760819 -394.7847 -394.7847 6.0361558 -23.834783 13.788083 28.155168 -394.7847 0 1760900 -394.78477 -394.78477 -0.014522493 -1.0383562 0.94136285 0.053425906 -394.78477 0 1761000 -394.78477 -394.78477 -0.080307014 0.01392305 -0.1930873 -0.061756788 -394.78477 0 1761100 -394.78477 -394.78477 -0.0066064447 0.021890655 -0.0028861576 -0.038823832 -394.78477 0 1761200 -394.78477 -394.78477 0.00019251524 0.00052799503 -0.00016740682 0.00021695752 -394.78477 0 1761300 -394.78477 -394.78477 3.4274797e-05 2.9401915e-05 3.4205745e-05 3.9216731e-05 -394.78477 0 1761400 -394.78477 -394.78477 8.5168503e-10 2.2943162e-09 -1.2177248e-10 3.8251137e-10 -394.78477 0 1761491 -394.78477 -394.78477 -4.3551265e-09 -4.3089373e-09 -4.8196304e-09 -3.9368117e-09 -394.78477 0 Loop time of 0.621937 on 1 procs for 672 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 = -394.784700378 -394.784770174 -394.784770174 Force two-norm initial, final = 0.0549118 9.8473e-12 Force max component initial, final = 0.0338709 5.79793e-12 Final line search alpha, max atom move = 1 5.79793e-12 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55033 | 0.55033 | 0.55033 | 0.0 | 88.49 Neigh | 0.0032697 | 0.0032697 | 0.0032697 | 0.0 | 0.53 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 2.66 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.11 Other | | 0.05102 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1761491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761491 -394.79942 -394.79942 -30.098264 -58.67758 23.240651 -54.857863 -394.79942 0 1761500 -394.79963 -394.79963 20.803787 44.793738 6.9967634 10.620858 -394.79963 0 1761600 -394.7997 -394.7997 -5.3287673 -4.9981883 -3.3032635 -7.6848501 -394.7997 0 1761700 -394.7997 -394.7997 -0.095210218 0.17349964 -0.61833238 0.15920208 -394.7997 0 1761800 -394.7997 -394.7997 0.049200419 -0.042691165 -0.0029644267 0.19325685 -394.7997 0 1761900 -394.7997 -394.7997 0.065684708 0.087307597 0.02271741 0.087029116 -394.7997 0 1762000 -394.7997 -394.7997 0.020729774 0.004672204 0.03084717 0.026669948 -394.7997 0 1762100 -394.7997 -394.7997 0.026800277 0.02050816 0.047075677 0.012816993 -394.7997 0 1762146 -394.7997 -394.7997 0.02584669 0.01542265 0.039823105 0.022294315 -394.7997 0 Loop time of 0.788878 on 1 procs for 655 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.799417387 -394.799698858 -394.799698858 Force two-norm initial, final = 0.112714 8.98305e-05 Force max component initial, final = 0.0705888 4.79002e-05 Final line search alpha, max atom move = 1 4.79002e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67312 | 0.67312 | 0.67312 | 0.0 | 85.33 Neigh | 0.019335 | 0.019335 | 0.019335 | 0.0 | 2.45 Comm | 0.016363 | 0.016363 | 0.016363 | 0.0 | 2.07 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.02 Modify | 0.00055957 | 0.00055957 | 0.00055957 | 0.0 | 0.07 Other | | 0.07934 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1762146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762146 -394.82268 -394.82268 -46.800578 -59.039553 40.357917 -121.7201 -394.82268 0 1762200 -394.82324 -394.82324 1.6730414 6.0401726 -4.5123708 3.4913224 -394.82324 0 1762300 -394.82326 -394.82326 0.039044255 0.070697536 -0.016702373 0.063137602 -394.82326 0 1762400 -394.82326 -394.82326 -0.33305007 -0.10173787 -0.75021444 -0.1471979 -394.82326 0 1762500 -394.82326 -394.82326 0.26908895 0.45888978 0.25407427 0.094302797 -394.82326 0 1762600 -394.82326 -394.82326 -0.0096545226 -0.0041890766 -0.014530728 -0.010243763 -394.82326 0 1762700 -394.82326 -394.82326 -0.03920277 -0.018480002 -0.069907504 -0.029220803 -394.82326 0 1762800 -394.82326 -394.82326 -0.0019809329 0.0004235355 -0.0046828233 -0.0016835108 -394.82326 0 1762851 -394.82326 -394.82326 0.0048232457 0.0044512672 0.0055038736 0.0045145964 -394.82326 0 Loop time of 1.26582 on 1 procs for 705 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.822680641 -394.82325818 -394.82325818 Force two-norm initial, final = 0.183124 1.01348e-05 Force max component initial, final = 0.146416 6.61911e-06 Final line search alpha, max atom move = 1 6.61911e-06 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1012 | 1.1012 | 1.1012 | 0.0 | 86.99 Neigh | 0.022444 | 0.022444 | 0.022444 | 0.0 | 1.77 Comm | 0.039749 | 0.039749 | 0.039749 | 0.0 | 3.14 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00073814 | 0.00073814 | 0.00073814 | 0.0 | 0.06 Other | | 0.1016 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1762851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762851 -394.8531 -394.8531 -51.373816 -37.579472 58.63841 -175.18039 -394.8531 0 1762900 -394.85395 -394.85395 -2.1909548 3.5225956 -4.3300648 -5.7653951 -394.85395 0 1763000 -394.85397 -394.85397 0.64837889 1.2317304 0.35986902 0.35353728 -394.85397 0 1763100 -394.85397 -394.85397 0.48890288 0.51364984 0.41242358 0.54063523 -394.85397 0 1763200 -394.85397 -394.85397 0.1481522 0.23616777 0.22885061 -0.020561783 -394.85397 0 1763300 -394.85397 -394.85397 -0.00090179752 0.0056723194 0.0051258442 -0.013503556 -394.85397 0 1763400 -394.85397 -394.85397 0.032611702 0.039992831 0.036099057 0.021743217 -394.85397 0 1763500 -394.85397 -394.85397 -0.00068873186 -0.0010117819 -0.00090921449 -0.00014519924 -394.85397 0 1763600 -394.85397 -394.85397 -6.3127179e-05 -6.2402622e-05 -6.3957242e-05 -6.3021673e-05 -394.85397 0 1763700 -394.85397 -394.85397 1.1351346e-09 5.2056824e-09 7.0183394e-10 -2.5021125e-09 -394.85397 0 1763768 -394.85397 -394.85397 -2.0426213e-09 1.8691702e-08 -7.5248157e-09 -1.729475e-08 -394.85397 0 Loop time of 1.03589 on 1 procs for 917 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.853101762 -394.853973504 -394.853973504 Force two-norm initial, final = 0.24072 3.23575e-11 Force max component initial, final = 0.210696 2.24791e-11 Final line search alpha, max atom move = 1 2.24791e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88665 | 0.88665 | 0.88665 | 0.0 | 85.59 Neigh | 0.021976 | 0.021976 | 0.021976 | 0.0 | 2.12 Comm | 0.023646 | 0.023646 | 0.023646 | 0.0 | 2.28 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.02 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.08 Other | | 0.1026 | | | 9.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1763768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763768 -394.88922 -394.88922 -56.662305 -15.873214 72.208531 -226.32223 -394.88922 0 1763800 -394.89036 -394.89036 -26.541382 -39.650233 -12.180089 -27.793822 -394.89036 0 1763900 -394.89044 -394.89044 -6.4294672 -6.1035355 -2.500183 -10.684683 -394.89044 0 1764000 -394.89044 -394.89044 -0.07345963 -0.33607941 -0.50603135 0.62173188 -394.89044 0 1764100 -394.89044 -394.89044 -0.339494 -0.27733154 -0.26200798 -0.47914249 -394.89044 0 1764200 -394.89044 -394.89044 -0.050070163 -0.012663939 -0.072158769 -0.065387781 -394.89044 0 1764300 -394.89044 -394.89044 -0.0037725804 -0.0031529931 -0.0050017583 -0.0031629899 -394.89044 0 1764400 -394.89044 -394.89044 -0.0052452805 -0.00072152027 -0.010440974 -0.004573347 -394.89044 0 1764500 -394.89044 -394.89044 -0.00013516729 -0.00032175831 -0.00046757813 0.00038383455 -394.89044 0 1764554 -394.89044 -394.89044 4.4696909e-06 5.1663407e-05 0.00080182652 -0.00084008085 -394.89044 0 Loop time of 0.755192 on 1 procs for 786 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 = -394.889218877 -394.890439554 -394.890439554 Force two-norm initial, final = 0.300676 1.40168e-06 Force max component initial, final = 0.272167 1.01038e-06 Final line search alpha, max atom move = 1 1.01038e-06 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64012 | 0.64012 | 0.64012 | 0.0 | 84.76 Neigh | 0.029629 | 0.029629 | 0.029629 | 0.0 | 3.92 Comm | 0.020857 | 0.020857 | 0.020857 | 0.0 | 2.76 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.02 Modify | 0.0045574 | 0.0045574 | 0.0045574 | 0.0 | 0.60 Other | | 0.05988 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1764554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764554 -394.93023 -394.93023 -78.160757 -15.597507 77.080096 -295.96486 -394.93023 0 1764600 -394.93207 -394.93207 5.0038559 6.6507054 3.7267497 4.6341125 -394.93207 0 1764700 -394.93216 -394.93216 -1.1373091 -2.7643871 5.2006333 -5.8481733 -394.93216 0 1764800 -394.93216 -394.93216 -1.6059305 -2.0281883 -1.4359965 -1.3536068 -394.93216 0 1764900 -394.93216 -394.93216 -0.079796438 -0.11908073 0.044954707 -0.16526329 -394.93216 0 1765000 -394.93216 -394.93216 0.08295362 0.076782373 0.082387855 0.089690632 -394.93216 0 1765100 -394.93216 -394.93216 0.035520613 0.055169971 0.055475782 -0.0040839149 -394.93216 0 1765200 -394.93216 -394.93216 -0.002255031 -0.003213947 -0.0034799334 -7.1212745e-05 -394.93216 0 1765300 -394.93216 -394.93216 -3.3657646e-05 -9.1351335e-05 -6.0058778e-05 5.0437175e-05 -394.93216 0 1765400 -394.93216 -394.93216 -3.7610848e-09 -9.7731563e-10 4.4685864e-08 -5.4991803e-08 -394.93216 0 1765500 -394.93216 -394.93216 -6.0889348e-11 -8.4885258e-10 7.3228213e-10 -6.6097589e-11 -394.93216 0 1765528 -394.93216 -394.93216 4.6050892e-10 -3.5334689e-11 -1.3672156e-10 1.553583e-09 -394.93216 0 Loop time of 0.928862 on 1 procs for 974 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.930231341 -394.932159099 -394.932159099 Force two-norm initial, final = 0.383981 2.6961e-12 Force max component initial, final = 0.355857 1.86829e-12 Final line search alpha, max atom move = 1 1.86829e-12 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80665 | 0.80665 | 0.80665 | 0.0 | 86.84 Neigh | 0.019893 | 0.019893 | 0.019893 | 0.0 | 2.14 Comm | 0.024984 | 0.024984 | 0.024984 | 0.0 | 2.69 Output | 0.00021267 | 0.00021267 | 0.00021267 | 0.0 | 0.02 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.10 Other | | 0.07617 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1765528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765528 -394.97734 -394.97734 -106.9257 -11.699173 71.375788 -380.45372 -394.97734 0 1765600 -394.98016 -394.98016 0.53203482 -3.7841799 10.359827 -4.9795426 -394.98016 0 1765700 -394.98022 -394.98022 -4.7982132 -5.2832411 -3.2978109 -5.8135876 -394.98022 0 1765800 -394.98022 -394.98022 1.1523797 1.3233553 1.2523859 0.88139783 -394.98022 0 1765900 -394.98022 -394.98022 0.045636969 -0.022648547 0.12270554 0.03685392 -394.98022 0 1766000 -394.98022 -394.98022 -0.0017089832 -0.011263948 -0.0029423016 0.0090793006 -394.98022 0 1766100 -394.98022 -394.98022 0.002037476 0.00069478422 0.0030499915 0.0023676525 -394.98022 0 1766200 -394.98022 -394.98022 -0.0043174297 -0.0045999677 -0.003251836 -0.0051004854 -394.98022 0 1766300 -394.98022 -394.98022 -6.8663407e-05 0.00013013522 -0.00040045204 6.4326599e-05 -394.98022 0 1766347 -394.98022 -394.98022 0.00060337337 0.00090379031 0.00017201496 0.00073431483 -394.98022 0 Loop time of 0.843238 on 1 procs for 819 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.977340432 -394.980217335 -394.980217335 Force two-norm initial, final = 0.483716 1.41671e-06 Force max component initial, final = 0.457336 1.08605e-06 Final line search alpha, max atom move = 1 1.08605e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68635 | 0.68635 | 0.68635 | 0.0 | 81.39 Neigh | 0.062716 | 0.062716 | 0.062716 | 0.0 | 7.44 Comm | 0.022698 | 0.022698 | 0.022698 | 0.0 | 2.69 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.02 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.09 Other | | 0.07058 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1766347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766347 -395.02863 -395.02863 -54.090024 93.240263 56.146646 -311.65698 -395.02863 0 1766400 -395.03021 -395.03021 -18.830851 12.558326 -31.219239 -37.831642 -395.03021 0 1766500 -395.03029 -395.03029 -1.1378505 -1.3039436 -0.47386163 -1.6357461 -395.03029 0 1766600 -395.03029 -395.03029 -0.74006151 -0.97601376 -1.416137 0.17196623 -395.03029 0 1766700 -395.0303 -395.0303 3.8415369 4.8559247 4.5949068 2.0737791 -395.0303 0 1766800 -395.0303 -395.0303 0.14353885 0.27350562 0.12906678 0.028044156 -395.0303 0 1766900 -395.0303 -395.0303 0.034480432 0.043710206 0.069276953 -0.0095458611 -395.0303 0 1766938 -395.0303 -395.0303 0.030094211 0.022433662 0.0094460785 0.058402893 -395.0303 0 Loop time of 0.787823 on 1 procs for 591 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.028625466 -395.030295351 -395.030295351 Force two-norm initial, final = 0.410384 9.22418e-05 Force max component initial, final = 0.374527 7.0203e-05 Final line search alpha, max atom move = 1 7.0203e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65381 | 0.65381 | 0.65381 | 0.0 | 82.99 Neigh | 0.070168 | 0.070168 | 0.070168 | 0.0 | 8.91 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 2.16 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.08 Other | | 0.04607 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1766938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766938 -395.07275 -395.07275 14.287262 211.23638 34.413541 -202.78813 -395.07275 0 1767000 -395.07344 -395.07344 -16.546048 -13.900121 -26.819489 -8.9185358 -395.07344 0 1767100 -395.07345 -395.07345 -0.53842516 -0.27808455 -0.59196811 -0.74522281 -395.07345 0 1767200 -395.07345 -395.07345 0.40559259 0.28292152 0.33425915 0.59959711 -395.07345 0 1767300 -395.07345 -395.07345 -0.10428894 -0.50049813 0.02344308 0.16418824 -395.07345 0 1767400 -395.07345 -395.07345 -0.0020224172 0.0022503171 -0.0029887053 -0.0053288635 -395.07345 0 1767465 -395.07345 -395.07345 0.0018808992 0.0067993809 -0.0012415677 8.4884416e-05 -395.07345 0 Loop time of 0.560007 on 1 procs for 527 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072751307 -395.073452225 -395.073452225 Force two-norm initial, final = 0.36031 9.26664e-06 Force max component initial, final = 0.25381 8.16681e-06 Final line search alpha, max atom move = 1 8.16681e-06 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4932 | 0.4932 | 0.4932 | 0.0 | 88.07 Neigh | 0.015001 | 0.015001 | 0.015001 | 0.0 | 2.68 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 2.36 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.02 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.08 Other | | 0.03798 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1767465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767465 -395.10573 -395.10573 9.1628603 177.28065 15.680079 -165.47214 -395.10573 0 1767500 -395.10617 -395.10617 13.564393 40.901028 -1.7051641 1.4973146 -395.10617 0 1767600 -395.10621 -395.10621 -0.29886608 -0.77817729 0.20283035 -0.3212513 -395.10621 0 1767700 -395.10621 -395.10621 0.087687912 0.16616973 0.018198212 0.078695791 -395.10621 0 1767800 -395.10621 -395.10621 -0.023700198 0.056928081 -0.089981079 -0.038047596 -395.10621 0 1767900 -395.10621 -395.10621 0.019403711 0.0095507936 0.022100499 0.026559839 -395.10621 0 1768000 -395.10621 -395.10621 1.0489608e-05 -3.3083533e-05 8.0872008e-05 -1.6319652e-05 -395.10621 0 1768018 -395.10621 -395.10621 0.00025803318 0.00032418387 0.0002234394 0.00022647628 -395.10621 0 Loop time of 0.723331 on 1 procs for 553 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105728469 -395.106207511 -395.106207511 Force two-norm initial, final = 0.296408 5.49112e-07 Force max component initial, final = 0.213004 3.89381e-07 Final line search alpha, max atom move = 1 3.89381e-07 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64209 | 0.64209 | 0.64209 | 0.0 | 88.77 Neigh | 0.015779 | 0.015779 | 0.015779 | 0.0 | 2.18 Comm | 0.014119 | 0.014119 | 0.014119 | 0.0 | 1.95 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.07 Other | | 0.05073 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1768018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768018 -395.13107 -395.13107 -16.695355 79.008943 15.852576 -144.94759 -395.13107 0 1768100 -395.13142 -395.13142 -1.0351124 -1.4776298 2.7549172 -4.3826247 -395.13142 0 1768200 -395.13142 -395.13142 0.12556091 0.18366926 0.021005366 0.1720081 -395.13142 0 1768300 -395.13142 -395.13142 -1.2062288 -0.58655655 -1.167667 -1.864463 -395.13142 0 1768400 -395.13142 -395.13142 0.046110594 0.022237571 0.071229551 0.044864661 -395.13142 0 1768500 -395.13142 -395.13142 0.00021703362 0.00013917101 0.0002439417 0.00026798814 -395.13142 0 1768600 -395.13142 -395.13142 0.00043339908 0.00030353409 0.00043066184 0.00056600131 -395.13142 0 1768700 -395.13142 -395.13142 1.4874967e-05 5.2336338e-05 2.0412748e-05 -2.8124184e-05 -395.13142 0 1768800 -395.13142 -395.13142 1.6260924e-07 1.8765795e-07 1.5022391e-07 1.4994587e-07 -395.13142 0 1768853 -395.13142 -395.13142 -3.8577421e-09 2.3239113e-08 -1.117186e-08 -2.364048e-08 -395.13142 0 Loop time of 1.06736 on 1 procs for 835 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131074867 -395.131424181 -395.131424181 Force two-norm initial, final = 0.203659 4.29941e-11 Force max component initial, final = 0.17415 2.84073e-11 Final line search alpha, max atom move = 1 2.84073e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92335 | 0.92335 | 0.92335 | 0.0 | 86.51 Neigh | 0.028684 | 0.028684 | 0.028684 | 0.0 | 2.69 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 3.22 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.08 Other | | 0.08 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1768853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768853 -395.1523 -395.1523 -35.413521 -20.332481 21.431518 -107.3396 -395.1523 0 1768900 -395.15244 -395.15244 -5.083771 4.5295528 -10.982056 -8.7988099 -395.15244 0 1769000 -395.15245 -395.15245 -0.2624284 0.047561176 -0.54352671 -0.29131967 -395.15245 0 1769100 -395.15245 -395.15245 0.31111698 0.31856698 0.38980571 0.22497826 -395.15245 0 1769200 -395.15245 -395.15245 -0.12421407 0.10703251 -0.014017013 -0.46565771 -395.15245 0 1769300 -395.15245 -395.15245 0.049001369 0.071030385 0.051239072 0.024734652 -395.15245 0 1769400 -395.15245 -395.15245 -0.040838109 -0.019520696 -0.092139257 -0.010854374 -395.15245 0 1769500 -395.15245 -395.15245 -0.015584842 -0.019607091 -0.0351394 0.0079919637 -395.15245 0 1769600 -395.15245 -395.15245 0.0033278453 -0.02406705 0.036538567 -0.0024879815 -395.15245 0 1769700 -395.15245 -395.15245 -0.0062290892 -0.0017488997 -0.019426275 0.0024879069 -395.15245 0 1769800 -395.15245 -395.15245 0.0001427204 9.2321423e-06 0.00057592375 -0.00015699471 -395.15245 0 1769861 -395.15245 -395.15245 -3.1258151e-05 -0.0001562954 -7.232799e-06 6.9753747e-05 -395.15245 0 Loop time of 1.25094 on 1 procs for 1008 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.1522983 -395.15245363 -395.15245363 Force two-norm initial, final = 0.136433 3.96071e-07 Force max component initial, final = 0.128955 1.87754e-07 Final line search alpha, max atom move = 1 1.87754e-07 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.075 | 1.075 | 1.075 | 0.0 | 85.94 Neigh | 0.023013 | 0.023013 | 0.023013 | 0.0 | 1.84 Comm | 0.031744 | 0.031744 | 0.031744 | 0.0 | 2.54 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.02 Modify | 0.0012457 | 0.0012457 | 0.0012457 | 0.0 | 0.10 Other | | 0.1197 | | | 9.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1769861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769861 -395.16883 -395.16883 -45.088325 -113.44665 28.166792 -49.985115 -395.16883 0 1769900 -395.16886 -395.16886 -1.2950096 -1.3752721 -5.4329896 2.9232328 -395.16886 0 1770000 -395.16886 -395.16886 -0.34934218 -0.68745046 -0.57508356 0.21450748 -395.16886 0 1770100 -395.16886 -395.16886 -0.3456459 -0.43607648 -0.51648168 -0.084379544 -395.16886 0 1770200 -395.16886 -395.16886 0.16914002 0.22476275 0.17753228 0.10512502 -395.16886 0 1770300 -395.16886 -395.16886 0.02972412 0.023604215 0.046893103 0.018675043 -395.16886 0 1770400 -395.16886 -395.16886 0.0045059685 0.0035225568 -0.0031841313 0.01317948 -395.16886 0 1770500 -395.16886 -395.16886 0.01481836 0.0068310788 0.025618563 0.012005439 -395.16886 0 1770600 -395.16886 -395.16886 -0.0036113908 -0.0039657013 -0.003446184 -0.0034222872 -395.16886 0 1770700 -395.16886 -395.16886 -1.2887048e-05 -1.3778968e-05 -1.3676455e-05 -1.1205722e-05 -395.16886 0 1770800 -395.16886 -395.16886 -4.0283761e-07 -5.0547642e-07 -4.1888562e-07 -2.8415079e-07 -395.16886 0 1770900 -395.16886 -395.16886 -1.0835103e-09 -8.9362299e-09 4.0048171e-09 1.680882e-09 -395.16886 0 1770955 -395.16886 -395.16886 -1.7455813e-08 -1.4008893e-08 -1.2318953e-08 -2.6039592e-08 -395.16886 0 Loop time of 1.25773 on 1 procs for 1094 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 = -395.16883406 -395.168863817 -395.168863817 Force two-norm initial, final = 0.152978 3.85426e-11 Force max component initial, final = 0.136281 3.12798e-11 Final line search alpha, max atom move = 1 3.12798e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0954 | 1.0954 | 1.0954 | 0.0 | 87.10 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 1.58 Comm | 0.032373 | 0.032373 | 0.032373 | 0.0 | 2.57 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0012021 | 0.0012021 | 0.0012021 | 0.0 | 0.10 Other | | 0.1086 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1770955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770955 -395.17641 -395.17641 -45.601913 -185.54433 37.408515 11.330072 -395.17641 0 1771000 -395.1765 -395.1765 0.66436192 -0.49273615 0.35778757 2.1280344 -395.1765 0 1771100 -395.1765 -395.1765 0.0042326632 -0.46927031 0.83335005 -0.35138175 -395.1765 0 1771200 -395.1765 -395.1765 -0.080223895 -0.067175224 -0.23263348 0.059137018 -395.1765 0 1771300 -395.1765 -395.1765 -0.013241209 -0.0073713132 0.038547363 -0.070899675 -395.1765 0 1771400 -395.1765 -395.1765 -8.3932215e-05 -5.7154625e-05 3.8325583e-05 -0.0002329676 -395.1765 0 1771500 -395.1765 -395.1765 3.7548349e-06 2.152218e-06 -2.3252758e-07 9.3448142e-06 -395.1765 0 1771549 -395.1765 -395.1765 4.4878065e-06 5.183589e-07 1.1882901e-06 1.1756771e-05 -395.1765 0 Loop time of 0.653914 on 1 procs for 594 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.176410506 -395.176499881 -395.176499881 Force two-norm initial, final = 0.229168 1.42974e-08 Force max component initial, final = 0.222877 1.41207e-08 Final line search alpha, max atom move = 1 1.41207e-08 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56742 | 0.56742 | 0.56742 | 0.0 | 86.77 Neigh | 0.0081754 | 0.0081754 | 0.0081754 | 0.0 | 1.25 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 2.80 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.02 Modify | 0.00069141 | 0.00069141 | 0.00069141 | 0.0 | 0.11 Other | | 0.05918 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1771549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771549 -395.16954 -395.16954 -22.68165 -184.66805 38.157278 78.465824 -395.16954 0 1771600 -395.16981 -395.16981 -1.1537983 -4.3274983 2.8027369 -1.9366336 -395.16981 0 1771700 -395.16981 -395.16981 -0.69622565 -1.3476087 -0.33170445 -0.40936383 -395.16981 0 1771800 -395.16981 -395.16981 0.40969313 0.31218675 -0.36648579 1.2833784 -395.16981 0 1771900 -395.16981 -395.16981 0.081784581 0.096762437 -0.0062328952 0.1548242 -395.16981 0 1772000 -395.16981 -395.16981 0.040348611 0.050261592 0.052710095 0.018074145 -395.16981 0 1772100 -395.16981 -395.16981 0.0079673146 0.006684308 0.0067025882 0.010515048 -395.16981 0 1772200 -395.16981 -395.16981 0.012109302 0.020479766 0.014564264 0.0012838752 -395.16981 0 1772300 -395.16981 -395.16981 -0.022381779 -0.017970094 -0.022440365 -0.026734878 -395.16981 0 1772400 -395.16981 -395.16981 -0.00026858309 -0.00032020434 -0.00027107567 -0.00021446926 -395.16981 0 1772500 -395.16981 -395.16981 -4.2630457e-05 -4.8991625e-05 -7.8229238e-05 -6.7050881e-07 -395.16981 0 1772600 -395.16981 -395.16981 -1.7781113e-07 3.2306916e-07 -7.1462228e-07 -1.4188027e-07 -395.16981 0 1772700 -395.16981 -395.16981 5.4690049e-09 -1.4603163e-08 -2.0013647e-09 3.3011543e-08 -395.16981 0 1772773 -395.16981 -395.16981 -5.4190036e-10 -2.378528e-09 3.3195024e-09 -2.5666755e-09 -395.16981 0 Loop time of 1.39373 on 1 procs for 1224 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 = -395.169543122 -395.169809467 -395.169809467 Force two-norm initial, final = 0.250258 6.45805e-12 Force max component initial, final = 0.221813 3.98656e-12 Final line search alpha, max atom move = 1 3.98656e-12 Iterations, force evaluations = 1224 2448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2056 | 1.2056 | 1.2056 | 0.0 | 86.50 Neigh | 0.012366 | 0.012366 | 0.012366 | 0.0 | 0.89 Comm | 0.038432 | 0.038432 | 0.038432 | 0.0 | 2.76 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0014262 | 0.0014262 | 0.0014262 | 0.0 | 0.10 Other | | 0.1357 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1772773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772773 -395.14645 -395.14645 24.433347 -96.330736 11.642785 157.98799 -395.14645 0 1772800 -395.14698 -395.14698 -18.381546 -16.088166 -34.621333 -4.4351385 -395.14698 0 1772900 -395.147 -395.147 -0.065303651 -0.19663112 0.0093263035 -0.0086061428 -395.147 0 1773000 -395.14701 -395.14701 0.20143764 0.050796747 0.17946377 0.37405241 -395.14701 0 1773100 -395.14701 -395.14701 0.1528667 0.11785752 0.050830141 0.28991245 -395.14701 0 1773200 -395.14701 -395.14701 0.14571987 0.075852057 0.1274618 0.23384576 -395.14701 0 1773300 -395.14701 -395.14701 0.18477867 0.27120344 0.065618201 0.21751437 -395.14701 0 1773400 -395.14701 -395.14701 0.14978308 0.24285442 0.066895457 0.13959936 -395.14701 0 1773500 -395.14701 -395.14701 -0.69687402 -0.47893546 -0.19474051 -1.4169461 -395.14701 0 1773547 -395.14701 -395.14701 0.060853266 0.057147376 0.078151657 0.047260766 -395.14701 0 Loop time of 0.932653 on 1 procs for 774 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.146451826 -395.147005465 -395.147005465 Force two-norm initial, final = 0.234674 0.000141968 Force max component initial, final = 0.189762 9.38686e-05 Final line search alpha, max atom move = 1 9.38686e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7988 | 0.7988 | 0.7988 | 0.0 | 85.65 Neigh | 0.015735 | 0.015735 | 0.015735 | 0.0 | 1.69 Comm | 0.02431 | 0.02431 | 0.02431 | 0.0 | 2.61 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00088763 | 0.00088763 | 0.00088763 | 0.0 | 0.10 Other | | 0.09273 | | | 9.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1773547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773547 -395.1896 -395.1896 -98.077217 -73.804368 12.399094 -232.82638 -395.1896 0 1773600 -395.19024 -395.19024 12.771167 32.971644 -9.7134899 15.055347 -395.19024 0 1773700 -395.19027 -395.19027 1.0559809 1.8478922 -0.30549999 1.6255506 -395.19027 0 1773800 -395.19027 -395.19027 0.46055014 0.76734644 0.59996048 0.014343505 -395.19027 0 1773900 -395.19027 -395.19027 0.28527072 -0.50910539 1.9550556 -0.59013809 -395.19027 0 1774000 -395.19027 -395.19027 -0.058945185 0.027334388 -0.074111344 -0.1300586 -395.19027 0 1774100 -395.19027 -395.19027 -0.0042065301 -0.015406283 0.0047756405 -0.0019889478 -395.19027 0 1774200 -395.19027 -395.19027 -0.0009933032 -0.00023417304 -0.0024085821 -0.00033715448 -395.19027 0 1774300 -395.19027 -395.19027 -7.3421924e-07 -1.2295013e-06 -1.5072601e-07 -8.2243036e-07 -395.19027 0 1774400 -395.19027 -395.19027 -8.2777009e-11 -2.4938574e-09 1.5823735e-10 2.087289e-09 -395.19027 0 1774429 -395.19027 -395.19027 -2.1999392e-10 -1.9686299e-09 1.886728e-09 -5.7807982e-10 -395.19027 0 Loop time of 1.12886 on 1 procs for 882 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189600815 -395.190267418 -395.190267418 Force two-norm initial, final = 0.302629 4.70047e-12 Force max component initial, final = 0.279663 2.36436e-12 Final line search alpha, max atom move = 1 2.36436e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94698 | 0.94698 | 0.94698 | 0.0 | 83.89 Neigh | 0.030549 | 0.030549 | 0.030549 | 0.0 | 2.71 Comm | 0.045061 | 0.045061 | 0.045061 | 0.0 | 3.99 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.02 Modify | 0.0010231 | 0.0010231 | 0.0010231 | 0.0 | 0.09 Other | | 0.105 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1774429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774429 -395.15627 -395.15627 66.794703 -18.570313 -0.60320087 219.55762 -395.15627 0 1774500 -395.15709 -395.15709 18.277221 45.628471 -4.4370733 13.640266 -395.15709 0 1774600 -395.15711 -395.15711 0.10078967 0.52067101 -0.18994455 -0.028357437 -395.15711 0 1774700 -395.15711 -395.15711 0.11528688 0.15861656 0.10284758 0.084396512 -395.15711 0 1774800 -395.15711 -395.15711 -0.0075877787 0.0012777422 -0.02694202 0.0029009416 -395.15711 0 1774900 -395.15711 -395.15711 0.019698379 0.028309639 0.035036516 -0.0042510164 -395.15711 0 1775000 -395.15711 -395.15711 0.0014490226 -0.026096492 0.0041251304 0.02631843 -395.15711 0 1775100 -395.15711 -395.15711 -0.00039127124 0.0007497705 -0.002628675 0.00070509075 -395.15711 0 1775191 -395.15711 -395.15711 -0.0024822676 -0.0027031077 -0.0011673136 -0.0035763815 -395.15711 0 Loop time of 0.946001 on 1 procs for 762 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.156270772 -395.157111462 -395.157111462 Force two-norm initial, final = 0.278956 5.93433e-06 Force max component initial, final = 0.263691 4.29479e-06 Final line search alpha, max atom move = 1 4.29479e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80889 | 0.80889 | 0.80889 | 0.0 | 85.51 Neigh | 0.034044 | 0.034044 | 0.034044 | 0.0 | 3.60 Comm | 0.024442 | 0.024442 | 0.024442 | 0.0 | 2.58 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.09 Other | | 0.0776 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 44 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 : 1775191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775191 -395.11351 -395.11351 103.57832 36.919931 -42.000708 315.81573 -395.11351 0 1775200 -395.11473 -395.11473 22.357813 26.50949 25.486207 15.077743 -395.11473 0 1775300 -395.11513 -395.11513 0.44600295 1.234742 -0.23204706 0.33531393 -395.11513 0 1775400 -395.11514 -395.11514 -1.1471128 -0.3803704 -1.6179183 -1.4430497 -395.11514 0 1775500 -395.11514 -395.11514 0.010485079 -0.25848911 0.054687954 0.23525639 -395.11514 0 1775600 -395.11514 -395.11514 -0.0045488297 -0.0062507068 -0.0084730839 0.0010773015 -395.11514 0 1775700 -395.11514 -395.11514 -0.0036301653 -0.0020172638 -0.0018360974 -0.0070371346 -395.11514 0 1775800 -395.11514 -395.11514 -0.00027382408 -0.00023619178 -0.00084355333 0.00025827288 -395.11514 0 1775900 -395.11514 -395.11514 -0.00049326855 -0.00043594344 -0.0004672186 -0.0005766436 -395.11514 0 1775909 -395.11514 -395.11514 3.1169369e-06 1.8165213e-05 -1.0239116e-05 1.4247136e-06 -395.11514 0 Loop time of 0.948606 on 1 procs for 718 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113514571 -395.115139203 -395.115139203 Force two-norm initial, final = 0.402227 1.06915e-07 Force max component initial, final = 0.379334 2.24723e-08 Final line search alpha, max atom move = 1 2.24723e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82208 | 0.82208 | 0.82208 | 0.0 | 86.66 Neigh | 0.030097 | 0.030097 | 0.030097 | 0.0 | 3.17 Comm | 0.023189 | 0.023189 | 0.023189 | 0.0 | 2.44 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.09 Other | | 0.07221 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1775909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775909 -395.06949 -395.06949 105.32402 66.172328 -76.050667 325.85039 -395.06949 0 1776000 -395.07105 -395.07105 -0.048966773 -1.2606177 1.4563634 -0.342646 -395.07105 0 1776100 -395.07106 -395.07106 1.430052 2.7781581 1.2137331 0.29826468 -395.07106 0 1776200 -395.07106 -395.07106 0.14331504 0.031253236 0.12967345 0.26901843 -395.07106 0 1776300 -395.07106 -395.07106 0.29750821 0.11727893 0.53433365 0.24091205 -395.07106 0 1776400 -395.07106 -395.07106 -0.043741297 -0.031261576 -0.036587265 -0.06337505 -395.07106 0 1776500 -395.07106 -395.07106 -0.0022636366 -0.0048069366 -0.0053971514 0.0034131782 -395.07106 0 1776600 -395.07106 -395.07106 -0.0020094142 -0.0025585855 -0.0039018187 0.00043216166 -395.07106 0 1776700 -395.07106 -395.07106 -2.2196922e-06 -4.0195604e-06 -2.6126796e-05 2.348728e-05 -395.07106 0 1776800 -395.07106 -395.07106 -1.1809998e-06 -1.4971591e-06 -6.955121e-07 -1.3503282e-06 -395.07106 0 1776900 -395.07106 -395.07106 -5.0346854e-09 -2.2060018e-08 1.8373698e-08 -1.1417737e-08 -395.07106 0 1776978 -395.07106 -395.07106 -9.3380354e-10 -1.0446117e-09 -1.1383049e-09 -6.1849403e-10 -395.07106 0 Loop time of 1.34123 on 1 procs for 1069 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.069487719 -395.071061563 -395.071061563 Force two-norm initial, final = 0.425089 2.19066e-12 Force max component initial, final = 0.391451 1.36797e-12 Final line search alpha, max atom move = 1 1.36797e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1447 | 1.1447 | 1.1447 | 0.0 | 85.35 Neigh | 0.025117 | 0.025117 | 0.025117 | 0.0 | 1.87 Comm | 0.045798 | 0.045798 | 0.045798 | 0.0 | 3.41 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.02 Modify | 0.0010557 | 0.0010557 | 0.0010557 | 0.0 | 0.08 Other | | 0.1243 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 50 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 : 1776978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776978 -395.02503 -395.02503 60.252337 37.806265 -95.635567 238.58631 -395.02503 0 1777000 -395.02573 -395.02573 -15.362414 -44.21063 -5.0682128 3.1916003 -395.02573 0 1777100 -395.0258 -395.0258 -0.42808114 -0.44463459 -0.78757023 -0.052038607 -395.0258 0 1777200 -395.0258 -395.0258 -0.0096513052 -0.20265892 -0.14856156 0.32226657 -395.0258 0 1777300 -395.0258 -395.0258 0.73880979 0.81768257 0.71209784 0.68664896 -395.0258 0 1777400 -395.0258 -395.0258 -0.0013805201 0.002371062 -0.0044549362 -0.0020576862 -395.0258 0 1777500 -395.0258 -395.0258 0.0089158822 0.02509959 -0.0075388526 0.0091869092 -395.0258 0 1777600 -395.0258 -395.0258 -0.020340829 -0.018458527 -0.011266637 -0.031297324 -395.0258 0 1777700 -395.0258 -395.0258 9.1754279e-05 0.00015179466 9.1085116e-06 0.00011435966 -395.0258 0 1777769 -395.0258 -395.0258 -3.8656702e-05 0.00020081022 -0.00027552578 -4.125454e-05 -395.0258 0 Loop time of 0.857094 on 1 procs for 791 steps with 116 atoms 84.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.025030152 -395.025802975 -395.025802975 Force two-norm initial, final = 0.321686 9.24497e-07 Force max component initial, final = 0.286663 3.31143e-07 Final line search alpha, max atom move = 1 3.31143e-07 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75677 | 0.75677 | 0.75677 | 0.0 | 88.29 Neigh | 0.021237 | 0.021237 | 0.021237 | 0.0 | 2.48 Comm | 0.019826 | 0.019826 | 0.019826 | 0.0 | 2.31 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.08 Other | | 0.0584 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1777769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777769 -394.98065 -394.98065 47.338753 28.733959 -86.943177 200.22548 -394.98065 0 1777800 -394.9811 -394.9811 6.6672155 5.5994481 5.8033019 8.5988963 -394.9811 0 1777900 -394.98114 -394.98114 -0.53272424 -1.344987 -3.028296 2.7751103 -394.98114 0 1778000 -394.98114 -394.98114 0.34072326 0.12205584 0.26144773 0.63866622 -394.98114 0 1778100 -394.98114 -394.98114 0.039260928 0.092542985 0.036699756 -0.011459957 -394.98114 0 1778200 -394.98114 -394.98114 -0.099982346 -0.065979519 -0.1073581 -0.12660942 -394.98114 0 1778300 -394.98114 -394.98114 0.0066162273 0.0016197068 0.0084454052 0.0097835698 -394.98114 0 1778400 -394.98114 -394.98114 0.0006099797 0.001366589 0.0021735896 -0.0017102396 -394.98114 0 1778500 -394.98114 -394.98114 -3.6894695e-06 0.00022441947 -0.00012656243 -0.00010892544 -394.98114 0 1778600 -394.98114 -394.98114 -1.7959484e-09 -7.7297728e-09 1.1219734e-09 1.2199542e-09 -394.98114 0 1778663 -394.98114 -394.98114 4.1318956e-09 4.1467955e-09 4.4615956e-09 3.7872959e-09 -394.98114 0 Loop time of 1.0578 on 1 procs for 894 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.980652938 -394.981139969 -394.981139969 Force two-norm initial, final = 0.270917 1.02675e-11 Force max component initial, final = 0.240594 5.36251e-12 Final line search alpha, max atom move = 1 5.36251e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91052 | 0.91052 | 0.91052 | 0.0 | 86.08 Neigh | 0.020805 | 0.020805 | 0.020805 | 0.0 | 1.97 Comm | 0.022202 | 0.022202 | 0.022202 | 0.0 | 2.10 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.02 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.08 Other | | 0.1033 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15661 ave 15661 max 15661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15661 Ave neighs/atom = 135.009 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 : 1778663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778663 -394.94087 -394.94087 56.976687 31.679898 -54.159771 193.40993 -394.94087 0 1778700 -394.94122 -394.94122 7.1893653 -7.4359067 21.668271 7.3357319 -394.94122 0 1778800 -394.94125 -394.94125 -4.1613979 -0.30306137 -4.8722109 -7.3089214 -394.94125 0 1778900 -394.94125 -394.94125 -0.57933136 -0.72312683 -0.099010695 -0.91585654 -394.94125 0 1779000 -394.94125 -394.94125 -0.33060589 -0.14165364 -0.49646211 -0.35370191 -394.94125 0 1779100 -394.94125 -394.94125 -0.040456473 0.036145008 -0.016314452 -0.14119998 -394.94125 0 1779200 -394.94125 -394.94125 -0.13402364 -0.12242879 -0.13123141 -0.14841071 -394.94125 0 Loop time of 0.549783 on 1 procs for 537 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 = -394.940866441 -394.941254782 -394.941254782 Force two-norm initial, final = 0.248955 0.000322165 Force max component initial, final = 0.232424 0.00017833 Final line search alpha, max atom move = 1 0.00017833 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45992 | 0.45992 | 0.45992 | 0.0 | 83.65 Neigh | 0.025774 | 0.025774 | 0.025774 | 0.0 | 4.69 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 3.89 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.02 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.10 Other | | 0.04209 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779200 -394.91039 -394.91039 67.55657 34.85007 -21.094731 188.91437 -394.91039 0 1779300 -394.91069 -394.91069 -0.50723028 -0.030332006 -0.95919811 -0.53216073 -394.91069 0 1779400 -394.91069 -394.91069 0.035250053 -0.042393971 0.17322089 -0.025076759 -394.91069 0 1779500 -394.91069 -394.91069 0.032788974 0.028059415 0.025413801 0.044893707 -394.91069 0 1779600 -394.91069 -394.91069 0.004227989 -0.0014708966 -0.0003301054 0.014484969 -394.91069 0 Loop time of 0.381954 on 1 procs for 400 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 = -394.910389459 -394.910692432 -394.910692432 Force two-norm initial, final = 0.235158 1.82552e-05 Force max component initial, final = 0.227044 1.74072e-05 Final line search alpha, max atom move = 1 1.74072e-05 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31875 | 0.31875 | 0.31875 | 0.0 | 83.45 Neigh | 0.022717 | 0.022717 | 0.022717 | 0.0 | 5.95 Comm | 0.010837 | 0.010837 | 0.010837 | 0.0 | 2.84 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.09 Other | | 0.02924 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1779600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779600 -394.89264 -394.89264 71.826073 34.314082 8.536791 172.62735 -394.89264 0 1779700 -394.89283 -394.89283 -0.81599719 -6.8301577 7.117464 -2.7352978 -394.89283 0 1779800 -394.89284 -394.89284 0.73032754 0.77582834 0.15533751 1.2598168 -394.89284 0 1779900 -394.89284 -394.89284 -0.037935596 0.19283059 -0.0123698 -0.29426758 -394.89284 0 1780000 -394.89284 -394.89284 -0.00039531996 0.006714401 -0.0010321444 -0.0068682165 -394.89284 0 1780100 -394.89284 -394.89284 -0.0018463948 -0.0023784394 -0.0035149452 0.00035420028 -394.89284 0 1780200 -394.89284 -394.89284 8.6400802e-05 0.00024969047 -0.0038467816 0.0038562935 -394.89284 0 1780300 -394.89284 -394.89284 6.2358925e-05 -0.00046384445 0.00022147364 0.00042944758 -394.89284 0 1780400 -394.89284 -394.89284 -1.7889016e-05 -2.6514734e-05 -1.8818637e-05 -8.3336763e-06 -394.89284 0 1780500 -394.89284 -394.89284 -7.5051598e-09 -2.9699629e-09 2.0718221e-09 -2.1617339e-08 -394.89284 0 1780576 -394.89284 -394.89284 1.3800936e-09 -1.5986421e-09 1.1121897e-09 4.6267331e-09 -394.89284 0 Loop time of 1.00597 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 = -394.892642055 -394.892836181 -394.892836181 Force two-norm initial, final = 0.213176 6.47232e-12 Force max component initial, final = 0.207494 5.56089e-12 Final line search alpha, max atom move = 1 5.56089e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87615 | 0.87615 | 0.87615 | 0.0 | 87.09 Neigh | 0.015076 | 0.015076 | 0.015076 | 0.0 | 1.50 Comm | 0.027761 | 0.027761 | 0.027761 | 0.0 | 2.76 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.02 Modify | 0.0010004 | 0.0010004 | 0.0010004 | 0.0 | 0.10 Other | | 0.08582 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 36 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 : 1780576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780576 -394.88899 -394.88899 62.783589 19.852728 35.791706 132.70633 -394.88899 0 1780600 -394.88906 -394.88906 -2.9906139 -1.904954 -5.1882301 -1.8786575 -394.88906 0 1780700 -394.88908 -394.88908 0.0093547714 -0.097732833 0.14922716 -0.023430016 -394.88908 0 1780800 -394.88908 -394.88908 0.14412507 0.14600471 0.038711963 0.24765852 -394.88908 0 1780900 -394.88908 -394.88908 -0.0095023294 -0.035323023 -0.034418061 0.041234096 -394.88908 0 1781000 -394.88908 -394.88908 0.00024200546 0.00025201807 0.00027533452 0.0001986638 -394.88908 0 1781100 -394.88908 -394.88908 -7.3717854e-08 -1.5555324e-06 -1.7190364e-06 3.0534152e-06 -394.88908 0 1781190 -394.88908 -394.88908 -7.0839268e-08 -3.0699855e-09 -8.9439598e-08 -1.2000822e-07 -394.88908 0 Loop time of 0.613178 on 1 procs for 614 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 = -394.888990881 -394.889081779 -394.889081779 Force two-norm initial, final = 0.167732 1.80272e-10 Force max component initial, final = 0.159528 1.44258e-10 Final line search alpha, max atom move = 1 1.44258e-10 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53387 | 0.53387 | 0.53387 | 0.0 | 87.07 Neigh | 0.010988 | 0.010988 | 0.010988 | 0.0 | 1.79 Comm | 0.016556 | 0.016556 | 0.016556 | 0.0 | 2.70 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.10 Other | | 0.05105 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1781190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781190 -394.89851 -394.89851 42.085688 -8.2228757 62.203856 72.276083 -394.89851 0 1781200 -394.89856 -394.89856 3.9853999 4.7615587 1.0116276 6.1830133 -394.89856 0 1781300 -394.89857 -394.89857 4.9674499 6.1529077 3.6153252 5.1341168 -394.89857 0 1781400 -394.89857 -394.89857 0.079459217 0.050615413 0.044030764 0.14373147 -394.89857 0 1781500 -394.89857 -394.89857 0.0055094034 0.022930588 0.021014062 -0.027416441 -394.89857 0 1781600 -394.89857 -394.89857 0.00062776157 0.00087471916 0.00029923426 0.00070933128 -394.89857 0 1781700 -394.89857 -394.89857 0.00014821787 0.000177406 0.00010057302 0.00016667458 -394.89857 0 1781800 -394.89857 -394.89857 4.678934e-07 5.749257e-07 3.6152876e-07 4.6722575e-07 -394.89857 0 1781900 -394.89857 -394.89857 1.5962995e-10 5.5603273e-09 1.9055815e-09 -6.987019e-09 -394.89857 0 1781957 -394.89857 -394.89857 -1.3515836e-09 -1.9286871e-09 1.5106041e-11 -2.1411698e-09 -394.89857 0 Loop time of 0.728092 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 = -394.898508323 -394.898572407 -394.898572407 Force two-norm initial, final = 0.117695 4.16285e-12 Force max component initial, final = 0.0868921 2.57412e-12 Final line search alpha, max atom move = 1 2.57412e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63842 | 0.63842 | 0.63842 | 0.0 | 87.68 Neigh | 0.0093434 | 0.0093434 | 0.0093434 | 0.0 | 1.28 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 2.67 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.10 Other | | 0.05999 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1781957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781957 -394.91853 -394.91853 20.596481 -35.734161 89.68353 7.8400757 -394.91853 0 1782000 -394.91866 -394.91866 0.51985843 1.1178846 0.07660393 0.36508675 -394.91866 0 1782100 -394.91866 -394.91866 0.28118401 -0.12573388 0.48557497 0.48371095 -394.91866 0 1782200 -394.91866 -394.91866 0.23623839 -0.16045462 0.42057952 0.44859025 -394.91866 0 1782300 -394.91866 -394.91866 0.13665972 0.16428378 0.21165046 0.034044907 -394.91866 0 1782400 -394.91866 -394.91866 0.0049430948 -0.0047583895 0.002798298 0.016789376 -394.91866 0 1782500 -394.91866 -394.91866 0.0034175454 0.0060586799 -0.00064823659 0.004842193 -394.91866 0 1782600 -394.91866 -394.91866 0.0064282961 -0.0011651854 0.010463566 0.0099865077 -394.91866 0 1782700 -394.91866 -394.91866 -0.0061817198 -0.0071227105 -0.012662115 0.0012396663 -394.91866 0 1782800 -394.91866 -394.91866 -1.5457337e-06 -1.946261e-06 3.1878578e-06 -5.8787981e-06 -394.91866 0 1782900 -394.91866 -394.91866 -2.2902536e-07 -1.0026058e-06 1.9860953e-07 1.1692015e-07 -394.91866 0 1783000 -394.91866 -394.91866 -4.7479188e-08 -4.9699723e-08 -9.0857304e-08 -1.8805362e-09 -394.91866 0 1783100 -394.91866 -394.91866 -6.3338325e-09 -5.9548891e-09 -1.1950043e-08 -1.0965655e-09 -394.91866 0 1783116 -394.91866 -394.91866 -1.6687848e-09 -8.9687374e-10 -4.885096e-10 -3.6209711e-09 -394.91866 0 Loop time of 1.09909 on 1 procs for 1159 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 = -394.918527176 -394.918664409 -394.918664409 Force two-norm initial, final = 0.122592 4.7084e-12 Force max component initial, final = 0.107825 4.3535e-12 Final line search alpha, max atom move = 1 4.3535e-12 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97331 | 0.97331 | 0.97331 | 0.0 | 88.56 Neigh | 0.0026131 | 0.0026131 | 0.0026131 | 0.0 | 0.24 Comm | 0.029034 | 0.029034 | 0.029034 | 0.0 | 2.64 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.02 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.10 Other | | 0.09278 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1783116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783116 -394.94543 -394.94543 4.7013666 -48.290949 115.20137 -52.806318 -394.94543 0 1783200 -394.94571 -394.94571 -0.45305207 -1.8977659 1.3317137 -0.79310401 -394.94571 0 1783300 -394.94571 -394.94571 -0.83304104 -0.43233665 -0.34304156 -1.7237449 -394.94571 0 1783400 -394.94571 -394.94571 -0.061751327 -0.23218649 -0.29178243 0.33871493 -394.94571 0 1783500 -394.94571 -394.94571 0.035431024 0.056042653 0.0092089323 0.041041487 -394.94571 0 1783600 -394.94571 -394.94571 0.0031346195 -0.013160349 0.016155401 0.0064088059 -394.94571 0 1783646 -394.94571 -394.94571 0.031948198 0.12038497 0.019650795 -0.044191171 -394.94571 0 Loop time of 0.551465 on 1 procs for 530 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 = -394.945429305 -394.945713386 -394.945713386 Force two-norm initial, final = 0.170774 0.000174068 Force max component initial, final = 0.138505 0.000144749 Final line search alpha, max atom move = 1 0.000144749 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48006 | 0.48006 | 0.48006 | 0.0 | 87.05 Neigh | 0.012247 | 0.012247 | 0.012247 | 0.0 | 2.22 Comm | 0.014454 | 0.014454 | 0.014454 | 0.0 | 2.62 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.10 Other | | 0.04402 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1783646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783646 -394.97582 -394.97582 -24.571222 -57.626784 115.13835 -131.22523 -394.97582 0 1783700 -394.97643 -394.97643 -0.10635623 5.6728318 -3.9771195 -2.014781 -394.97643 0 1783800 -394.97645 -394.97645 0.37887666 0.25794921 0.2891169 0.58956387 -394.97645 0 1783900 -394.97645 -394.97645 0.21655122 0.0036679024 0.46539274 0.18059301 -394.97645 0 1784000 -394.97645 -394.97645 -0.237483 -0.31659552 -0.46879739 0.072943902 -394.97645 0 1784100 -394.97645 -394.97645 -0.010003614 -0.0045649202 -0.019496928 -0.0059489941 -394.97645 0 1784200 -394.97645 -394.97645 -0.016403626 0.0059787238 -0.043770938 -0.011418663 -394.97645 0 1784300 -394.97645 -394.97645 -0.01262006 -0.035048612 0.0035650686 -0.0063766369 -394.97645 0 1784400 -394.97645 -394.97645 -0.0021987789 -0.0014246666 -0.0021208596 -0.0030508105 -394.97645 0 1784500 -394.97645 -394.97645 2.7211422e-05 3.6459153e-05 3.8391201e-05 6.7839127e-06 -394.97645 0 1784520 -394.97645 -394.97645 -0.00018295652 -0.00010914895 5.9058833e-05 -0.00049877946 -394.97645 0 Loop time of 1.082 on 1 procs for 874 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.975819192 -394.97644974 -394.97644974 Force two-norm initial, final = 0.23146 6.24253e-07 Force max component initial, final = 0.157764 5.99718e-07 Final line search alpha, max atom move = 1 5.99718e-07 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93951 | 0.93951 | 0.93951 | 0.0 | 86.83 Neigh | 0.026736 | 0.026736 | 0.026736 | 0.0 | 2.47 Comm | 0.024687 | 0.024687 | 0.024687 | 0.0 | 2.28 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.09 Other | | 0.08991 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1784520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784520 -395.00852 -395.00852 -81.299067 -78.744275 84.322883 -249.47581 -395.00852 0 1784600 -395.0101 -395.0101 -8.4357643 -9.748442 -4.3385739 -11.220277 -395.0101 0 1784700 -395.01013 -395.01013 -0.44385127 -2.1455521 0.15249317 0.66150511 -395.01013 0 1784800 -395.01013 -395.01013 0.1659182 0.16508534 0.17722391 0.15544534 -395.01013 0 1784900 -395.01013 -395.01013 -0.54818332 -0.25421472 -0.48088855 -0.9094467 -395.01013 0 1785000 -395.01013 -395.01013 0.069893482 0.024678807 0.092874433 0.092127205 -395.01013 0 1785100 -395.01013 -395.01013 -0.023864692 -0.01862944 -0.0090271262 -0.043937508 -395.01013 0 1785200 -395.01013 -395.01013 0.0051650688 0.0043397889 0.0017631531 0.0093922644 -395.01013 0 1785300 -395.01013 -395.01013 -0.00019489337 -0.0002411363 -0.0002307122 -0.0001128316 -395.01013 0 1785400 -395.01013 -395.01013 -1.3109362e-07 -4.6682586e-08 -2.2847579e-07 -1.1812248e-07 -395.01013 0 1785500 -395.01013 -395.01013 -1.2190027e-08 -1.7072847e-08 -1.8010711e-08 -1.4865218e-09 -395.01013 0 1785511 -395.01013 -395.01013 4.3895145e-09 2.1513623e-08 5.1508488e-09 -1.3495928e-08 -395.01013 0 Loop time of 1.01887 on 1 procs for 991 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 = -395.008518799 -395.010127861 -395.010127861 Force two-norm initial, final = 0.34533 3.14863e-11 Force max component initial, final = 0.299901 2.58585e-11 Final line search alpha, max atom move = 1 2.58585e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87694 | 0.87694 | 0.87694 | 0.0 | 86.07 Neigh | 0.026064 | 0.026064 | 0.026064 | 0.0 | 2.56 Comm | 0.027995 | 0.027995 | 0.027995 | 0.0 | 2.75 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.10 Other | | 0.08659 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 59 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 : 1785511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785511 -395.04465 -395.04465 -108.07783 -57.585404 34.065693 -300.71378 -395.04465 0 1785600 -395.04647 -395.04647 -1.1755515 -4.8534301 -0.13827385 1.4650495 -395.04647 0 1785700 -395.04648 -395.04648 0.10640713 1.6321208 -1.377677 0.064777537 -395.04648 0 1785800 -395.04648 -395.04648 0.24615801 0.19157739 -0.0021153762 0.54901202 -395.04648 0 1785900 -395.04649 -395.04649 0.083884601 0.27850614 -0.11795927 0.09110694 -395.04649 0 1786000 -395.04649 -395.04649 -0.0069059469 0.019393779 0.0043454848 -0.044457105 -395.04649 0 1786100 -395.04649 -395.04649 0.0016519383 -0.013749521 0.010782944 0.0079223916 -395.04649 0 1786200 -395.04649 -395.04649 0.013515078 0.01028513 0.012432384 0.017827719 -395.04649 0 1786300 -395.04649 -395.04649 -0.00014235464 -4.0891375e-05 -0.00032861304 -5.7559509e-05 -395.04649 0 1786400 -395.04649 -395.04649 -5.0221456e-05 6.0131528e-06 -9.1755332e-05 -6.4922187e-05 -395.04649 0 1786500 -395.04649 -395.04649 -1.9553498e-07 -6.400276e-07 -2.3208698e-07 2.8550963e-07 -395.04649 0 1786600 -395.04649 -395.04649 -4.7076248e-08 -3.6354231e-08 -5.966056e-08 -4.5213951e-08 -395.04649 0 1786676 -395.04649 -395.04649 -2.1238829e-09 -4.9102387e-09 -1.4894734e-10 -1.3124626e-09 -395.04649 0 Loop time of 1.20515 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044649064 -395.046485226 -395.046485226 Force two-norm initial, final = 0.386255 6.54398e-12 Force max component initial, final = 0.361416 5.89989e-12 Final line search alpha, max atom move = 1 5.89989e-12 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0438 | 1.0438 | 1.0438 | 0.0 | 86.61 Neigh | 0.022652 | 0.022652 | 0.022652 | 0.0 | 1.88 Comm | 0.032952 | 0.032952 | 0.032952 | 0.0 | 2.73 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.02 Modify | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.10 Other | | 0.1044 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 1786676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786676 -395.07783 -395.07783 -74.309456 19.487493 -16.657686 -225.75817 -395.07783 0 1786700 -395.07862 -395.07862 19.26357 11.732991 18.179363 27.878354 -395.07862 0 1786800 -395.07874 -395.07874 1.2303362 4.0562746 -0.55896808 0.19370212 -395.07874 0 1786900 -395.07874 -395.07874 0.22488231 0.33542821 0.42641263 -0.08719389 -395.07874 0 1787000 -395.07874 -395.07874 0.15514679 -0.061452739 0.20028242 0.32661068 -395.07874 0 1787100 -395.07874 -395.07874 0.098719072 0.066558391 0.044132501 0.18546632 -395.07874 0 1787200 -395.07874 -395.07874 0.11674514 0.16202806 0.15723569 0.030971667 -395.07874 0 1787300 -395.07874 -395.07874 0.047887558 0.030611936 0.046967834 0.066082905 -395.07874 0 1787400 -395.07874 -395.07874 0.005407847 0.10636871 -0.069302904 -0.020842265 -395.07874 0 1787500 -395.07874 -395.07874 0.054497753 0.1172023 0.087194894 -0.040903931 -395.07874 0 1787600 -395.07874 -395.07874 0.049088035 0.074752214 0.049612735 0.022899157 -395.07874 0 1787700 -395.07874 -395.07874 0.015986114 0.0057707183 -0.0085672409 0.050754864 -395.07874 0 1787800 -395.07874 -395.07874 0.0045219035 0.0086475579 0.017413221 -0.012495068 -395.07874 0 1787900 -395.07874 -395.07874 0.0084451719 0.0033531204 0.021377476 0.00060491926 -395.07874 0 1788000 -395.07874 -395.07874 0.0032609229 0.012838868 0.0042219299 -0.0072780289 -395.07874 0 1788100 -395.07874 -395.07874 0.021703467 0.013003593 0.017178705 0.034928102 -395.07874 0 1788171 -395.07874 -395.07874 -0.00030233853 -0.0009465603 -0.00041977489 0.00045931962 -395.07874 0 Loop time of 1.57405 on 1 procs for 1495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.077829782 -395.078741189 -395.078741189 Force two-norm initial, final = 0.284242 1.78695e-06 Force max component initial, final = 0.271263 1.13703e-06 Final line search alpha, max atom move = 1 1.13703e-06 Iterations, force evaluations = 1495 2990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3606 | 1.3606 | 1.3606 | 0.0 | 86.44 Neigh | 0.030776 | 0.030776 | 0.030776 | 0.0 | 1.96 Comm | 0.043847 | 0.043847 | 0.043847 | 0.0 | 2.79 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.02 Modify | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.10 Other | | 0.1368 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1788171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788171 -395.10066 -395.10066 -32.203197 119.78663 -54.035409 -162.36081 -395.10066 0 1788200 -395.10106 -395.10106 -12.93119 -29.387915 10.907962 -20.313617 -395.10106 0 1788300 -395.10113 -395.10113 -0.66162949 -0.96114641 -2.2093017 1.1855596 -395.10113 0 1788400 -395.10113 -395.10113 -0.34669865 -0.38460812 -0.13234656 -0.52314126 -395.10113 0 1788500 -395.10113 -395.10113 0.12247665 0.092327617 0.15406152 0.12104082 -395.10113 0 1788600 -395.10113 -395.10113 -0.014769917 -0.042411996 0.0011024506 -0.0030002072 -395.10113 0 1788700 -395.10113 -395.10113 -0.0035802121 -0.00061710548 -0.0021008307 -0.0080227003 -395.10113 0 1788800 -395.10113 -395.10113 -6.6734022e-05 -0.00019215227 0.00029464767 -0.00030269747 -395.10113 0 1788900 -395.10113 -395.10113 -9.0221984e-06 -8.7141767e-06 -0.00010099351 8.2641093e-05 -395.10113 0 1788985 -395.10113 -395.10113 3.0235564e-07 3.2448241e-07 2.6329008e-07 3.1929442e-07 -395.10113 0 Loop time of 0.854213 on 1 procs for 814 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 = -395.100659419 -395.101130617 -395.101130617 Force two-norm initial, final = 0.256494 6.80887e-10 Force max component initial, final = 0.195056 3.89693e-10 Final line search alpha, max atom move = 1 3.89693e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72835 | 0.72835 | 0.72835 | 0.0 | 85.27 Neigh | 0.028032 | 0.028032 | 0.028032 | 0.0 | 3.28 Comm | 0.024223 | 0.024223 | 0.024223 | 0.0 | 2.84 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.10 Other | | 0.07261 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1788985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788985 -395.11168 -395.11168 25.780904 232.49282 -62.633927 -92.516186 -395.11168 0 1789000 -395.11184 -395.11184 -10.173877 17.623364 -30.439837 -17.705158 -395.11184 0 1789100 -395.11187 -395.11187 -0.10901261 -0.23794815 -0.20062402 0.11153435 -395.11187 0 1789200 -395.11187 -395.11187 0.12047051 0.24056112 0.49607533 -0.37522494 -395.11187 0 1789300 -395.11187 -395.11187 0.11278261 0.047154423 0.23061655 0.060576856 -395.11187 0 1789400 -395.11187 -395.11187 -0.025878517 -0.03947429 -0.01934722 -0.01881404 -395.11187 0 1789500 -395.11187 -395.11187 -0.0068599593 0.01225558 -0.018593409 -0.014242049 -395.11187 0 1789600 -395.11187 -395.11187 -0.00081067336 -0.00038802666 -0.0021359097 9.1916316e-05 -395.11187 0 1789700 -395.11187 -395.11187 -8.9466214e-05 -0.00017481067 -0.0001187206 2.5132624e-05 -395.11187 0 1789800 -395.11187 -395.11187 4.0809435e-08 -6.495714e-08 -2.9788606e-06 3.1662461e-06 -395.11187 0 1789900 -395.11187 -395.11187 3.4479857e-09 3.3789049e-09 2.6463289e-09 4.3187234e-09 -395.11187 0 1789955 -395.11187 -395.11187 -1.0812652e-09 -1.8545839e-09 -2.166143e-09 7.769312e-10 -395.11187 0 Loop time of 0.971167 on 1 procs for 970 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 = -395.111679067 -395.111871315 -395.111871315 Force two-norm initial, final = 0.310914 3.82025e-12 Force max component initial, final = 0.279284 2.60256e-12 Final line search alpha, max atom move = 1 2.60256e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84814 | 0.84814 | 0.84814 | 0.0 | 87.33 Neigh | 0.013392 | 0.013392 | 0.013392 | 0.0 | 1.38 Comm | 0.026416 | 0.026416 | 0.026416 | 0.0 | 2.72 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00095582 | 0.00095582 | 0.00095582 | 0.0 | 0.10 Other | | 0.08205 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1789955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789955 -395.11353 -395.11353 40.754225 217.93887 -58.831086 -36.845108 -395.11353 0 1790000 -395.11359 -395.11359 0.50916272 0.16428443 0.52414241 0.8390613 -395.11359 0 1790100 -395.11359 -395.11359 0.13874495 -0.0082488404 0.24112822 0.18335548 -395.11359 0 1790200 -395.11359 -395.11359 0.027702917 0.089583562 0.29835192 -0.30482673 -395.11359 0 1790300 -395.11359 -395.11359 -0.038593754 0.065205982 -0.15411566 -0.026871586 -395.11359 0 1790359 -395.11359 -395.11359 -0.065588288 -0.068777602 -0.07671501 -0.051272252 -395.11359 0 Loop time of 0.405063 on 1 procs for 404 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113529408 -395.113592589 -395.113592589 Force two-norm initial, final = 0.274842 0.000140794 Force max component initial, final = 0.261798 9.21738e-05 Final line search alpha, max atom move = 1 9.21738e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.356 | 0.356 | 0.356 | 0.0 | 87.89 Neigh | 0.0029869 | 0.0029869 | 0.0029869 | 0.0 | 0.74 Comm | 0.010704 | 0.010704 | 0.010704 | 0.0 | 2.64 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.02 Modify | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.11 Other | | 0.03486 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1790359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790359 -395.1101 -395.1101 33.734949 137.71024 -54.526586 18.021198 -395.1101 0 1790400 -395.11017 -395.11017 -0.92343779 -0.69544825 -1.3815653 -0.69329983 -395.11017 0 1790500 -395.11017 -395.11017 0.27129791 0.67232367 0.27242361 -0.13085354 -395.11017 0 1790600 -395.11017 -395.11017 0.18747812 0.059075048 0.069071844 0.43428746 -395.11017 0 1790700 -395.11017 -395.11017 -0.086541666 -0.11265389 -0.070122651 -0.076848455 -395.11017 0 1790800 -395.11017 -395.11017 -0.0037390433 0.011447491 0.0038274989 -0.02649212 -395.11017 0 1790900 -395.11017 -395.11017 -0.019582588 0.023541986 -0.059456177 -0.022833573 -395.11017 0 1791000 -395.11017 -395.11017 -0.00066535702 0.0014861714 0.0020879018 -0.0055701442 -395.11017 0 1791100 -395.11017 -395.11017 0.00018854305 -0.00020130712 0.0004308572 0.00033607907 -395.11017 0 1791200 -395.11017 -395.11017 6.131914e-05 0.00021503348 -1.5587234e-05 -1.5488825e-05 -395.11017 0 1791300 -395.11017 -395.11017 5.7133909e-07 6.1228294e-07 5.7383416e-07 5.2790018e-07 -395.11017 0 1791400 -395.11017 -395.11017 1.3659023e-08 8.3085553e-09 3.0468539e-09 2.9621659e-08 -395.11017 0 1791500 -395.11017 -395.11017 -1.8105882e-09 -3.484622e-09 2.0222582e-09 -3.9694008e-09 -395.11017 0 1791513 -395.11017 -395.11017 6.4000854e-09 6.730142e-09 6.1206818e-09 6.3494325e-09 -395.11017 0 Loop time of 1.22799 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110096467 -395.110169872 -395.110169872 Force two-norm initial, final = 0.180597 1.3449e-11 Force max component initial, final = 0.165433 8.08397e-12 Final line search alpha, max atom move = 1 8.08397e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0819 | 1.0819 | 1.0819 | 0.0 | 88.11 Neigh | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.09 Comm | 0.033032 | 0.033032 | 0.033032 | 0.0 | 2.69 Output | 0.00024366 | 0.00024366 | 0.00024366 | 0.0 | 0.02 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.10 Other | | 0.1105 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15658 ave 15658 max 15658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15658 Ave neighs/atom = 134.983 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 : 1791513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791513 -395.10271 -395.10271 20.287104 43.165173 -47.597028 65.293167 -395.10271 0 1791600 -395.10292 -395.10292 -0.99930493 -1.0824425 -0.87527869 -1.0401936 -395.10292 0 1791700 -395.10292 -395.10292 0.60344278 0.58057398 0.23500984 0.99474453 -395.10292 0 1791800 -395.10292 -395.10292 0.13102394 0.056828034 0.14171567 0.19452812 -395.10292 0 1791900 -395.10292 -395.10292 0.28413586 0.13561518 0.54976441 0.16702797 -395.10292 0 1792000 -395.10292 -395.10292 0.033410268 0.035219978 0.052185827 0.012825 -395.10292 0 1792100 -395.10292 -395.10292 0.028130517 0.026529783 0.045785382 0.012076385 -395.10292 0 1792200 -395.10292 -395.10292 0.014078454 0.0094370347 0.01318778 0.019610547 -395.10292 0 1792300 -395.10292 -395.10292 0.00030813483 0.00047038058 7.6752984e-05 0.00037727093 -395.10292 0 1792400 -395.10292 -395.10292 0.00065346983 0.0010288149 0.00045687131 0.00047472325 -395.10292 0 1792500 -395.10292 -395.10292 5.5380834e-05 -6.9295044e-05 0.00011981999 0.00011561756 -395.10292 0 1792600 -395.10292 -395.10292 4.6270097e-06 3.1585814e-06 5.2928827e-06 5.4295651e-06 -395.10292 0 1792700 -395.10292 -395.10292 -4.1781367e-08 -4.6007857e-08 -3.8167777e-08 -4.1168468e-08 -395.10292 0 1792800 -395.10292 -395.10292 -2.6970326e-09 -1.4885074e-09 1.770798e-09 -8.3733883e-09 -395.10292 0 1792840 -395.10292 -395.10292 -1.8209148e-09 5.073317e-09 -8.1964258e-09 -2.3396357e-09 -395.10292 0 Loop time of 1.43852 on 1 procs for 1327 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.102714235 -395.102923196 -395.102923196 Force two-norm initial, final = 0.11791 1.20245e-11 Force max component initial, final = 0.0784426 9.8484e-12 Final line search alpha, max atom move = 1 9.8484e-12 Iterations, force evaluations = 1327 2654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2561 | 1.2561 | 1.2561 | 0.0 | 87.32 Neigh | 0.01616 | 0.01616 | 0.01616 | 0.0 | 1.12 Comm | 0.038521 | 0.038521 | 0.038521 | 0.0 | 2.68 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.02 Modify | 0.0014896 | 0.0014896 | 0.0014896 | 0.0 | 0.10 Other | | 0.1259 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1792840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792840 -395.0888 -395.0888 -7.6958225 -68.983366 -40.970042 86.86594 -395.0888 0 1792900 -395.08912 -395.08912 1.3201944 0.24471921 13.081406 -9.3655418 -395.08912 0 1793000 -395.08912 -395.08912 0.30910227 0.29191991 -0.1284975 0.7638844 -395.08912 0 1793100 -395.08912 -395.08912 0.24049558 0.40121029 0.45763085 -0.13735441 -395.08912 0 1793200 -395.08912 -395.08912 -0.037029984 -0.16565169 0.02203072 0.032531015 -395.08912 0 1793300 -395.08912 -395.08912 0.011105283 0.065381767 -0.0030334085 -0.029032508 -395.08912 0 1793400 -395.08912 -395.08912 0.019153115 0.0041897871 0.066258844 -0.012989287 -395.08912 0 1793500 -395.08912 -395.08912 0.016534135 -0.0048499325 0.025616126 0.02883621 -395.08912 0 1793600 -395.08912 -395.08912 0.0042871555 0.0003788645 0.0034862348 0.0089963672 -395.08912 0 1793700 -395.08912 -395.08912 0.003498512 0.0021471435 0.0062712788 0.0020771139 -395.08912 0 1793773 -395.08912 -395.08912 -0.00037971874 -0.00069303985 0.00034975915 -0.00079587552 -395.08912 0 Loop time of 0.958052 on 1 procs for 933 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 = -395.088801452 -395.089122469 -395.089122469 Force two-norm initial, final = 0.152392 1.50089e-06 Force max component initial, final = 0.104367 9.5611e-07 Final line search alpha, max atom move = 1 9.5611e-07 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83758 | 0.83758 | 0.83758 | 0.0 | 87.43 Neigh | 0.012598 | 0.012598 | 0.012598 | 0.0 | 1.31 Comm | 0.025509 | 0.025509 | 0.025509 | 0.0 | 2.66 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.10 Other | | 0.08122 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1793773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793773 -395.06377 -395.06377 -54.907172 -204.44524 -49.485008 89.208729 -395.06377 0 1793800 -395.06414 -395.06414 -3.8377702 -4.2705874 -3.2276203 -4.015103 -395.06414 0 1793900 -395.06415 -395.06415 0.41140408 1.1167103 0.67372308 -0.55622115 -395.06415 0 1794000 -395.06415 -395.06415 0.054862413 0.048026131 0.079483666 0.037077442 -395.06415 0 1794100 -395.06415 -395.06415 0.04159122 0.075699176 0.0094704724 0.039604011 -395.06415 0 1794200 -395.06415 -395.06415 0.0076295646 0.042661336 -0.031160777 0.011388135 -395.06415 0 1794300 -395.06415 -395.06415 0.025626 0.02251079 0.028401131 0.025966081 -395.06415 0 1794400 -395.06415 -395.06415 0.0010826104 0.0022825599 0.00026507542 0.00070019607 -395.06415 0 1794500 -395.06415 -395.06415 -5.7209841e-05 6.1894208e-05 4.5963238e-05 -0.00027948697 -395.06415 0 1794600 -395.06415 -395.06415 2.3521617e-06 -8.89586e-07 -5.1775397e-05 5.9721468e-05 -395.06415 0 1794621 -395.06415 -395.06415 -5.5340458e-07 -3.2314768e-06 3.1647322e-05 -3.0076059e-05 -395.06415 0 Loop time of 0.882604 on 1 procs for 848 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 = -395.063771298 -395.064152617 -395.064152617 Force two-norm initial, final = 0.281061 5.64314e-08 Force max component initial, final = 0.24564 3.80199e-08 Final line search alpha, max atom move = 1 3.80199e-08 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76567 | 0.76567 | 0.76567 | 0.0 | 86.75 Neigh | 0.017025 | 0.017025 | 0.017025 | 0.0 | 1.93 Comm | 0.024117 | 0.024117 | 0.024117 | 0.0 | 2.73 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.02 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.10 Other | | 0.0747 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1794621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794621 -395.02595 -395.02595 -37.769426 -209.74979 -59.88973 156.33124 -395.02595 0 1794700 -395.02671 -395.02671 8.6437404 13.832207 5.9333235 6.1656904 -395.02671 0 1794800 -395.02672 -395.02672 -0.43901369 0.67956929 -0.058788838 -1.9378215 -395.02672 0 1794900 -395.02672 -395.02672 -0.23270711 -0.7337269 -0.12165907 0.15726463 -395.02672 0 1795000 -395.02672 -395.02672 -0.21276996 -0.25183541 -0.32146089 -0.065013576 -395.02672 0 1795100 -395.02672 -395.02672 -0.019831966 -0.10079763 -0.14921893 0.19052066 -395.02672 0 1795200 -395.02672 -395.02672 -0.031660238 -0.033348911 -0.056184612 -0.005447192 -395.02672 0 1795300 -395.02672 -395.02672 0.034290745 -0.012477446 0.017782768 0.097566913 -395.02672 0 1795400 -395.02672 -395.02672 0.028293478 0.030550539 0.054902275 -0.00057237987 -395.02672 0 1795500 -395.02672 -395.02672 0.0059489743 0.0073887168 0.0050058056 0.0054524004 -395.02672 0 1795600 -395.02672 -395.02672 0.0054489134 0.0055360354 0.010451344 0.00035936067 -395.02672 0 1795700 -395.02672 -395.02672 -0.00032385946 -0.00064468937 -0.00050874096 0.00018185194 -395.02672 0 1795800 -395.02672 -395.02672 -1.1258932e-05 -1.2172638e-05 -8.9762466e-06 -1.2627911e-05 -395.02672 0 1795900 -395.02672 -395.02672 -2.0920815e-07 1.8119172e-07 -3.7521193e-07 -4.3360424e-07 -395.02672 0 1796000 -395.02672 -395.02672 -1.1260834e-08 3.4069477e-09 -1.1930465e-08 -2.5258983e-08 -395.02672 0 1796069 -395.02672 -395.02672 2.6612555e-09 1.1863478e-09 3.0652844e-09 3.7321342e-09 -395.02672 0 Loop time of 1.48676 on 1 procs for 1448 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 = -395.025950818 -395.026717034 -395.026717034 Force two-norm initial, final = 0.333227 6.12202e-12 Force max component initial, final = 0.251998 4.48271e-12 Final line search alpha, max atom move = 1 4.48271e-12 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2979 | 1.2979 | 1.2979 | 0.0 | 87.30 Neigh | 0.020937 | 0.020937 | 0.020937 | 0.0 | 1.41 Comm | 0.040051 | 0.040051 | 0.040051 | 0.0 | 2.69 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0015614 | 0.0015614 | 0.0015614 | 0.0 | 0.11 Other | | 0.126 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1796069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796069 -394.98054 -394.98054 55.3499 -80.408872 -55.048278 301.50685 -394.98054 0 1796100 -394.98244 -394.98244 -5.4745745 -3.4485562 -2.6019924 -10.373175 -394.98244 0 1796200 -394.98256 -394.98256 1.3437432 -0.62133971 1.7655496 2.8870198 -394.98256 0 1796300 -394.98256 -394.98256 0.45690651 1.5383376 -0.11485772 -0.052760344 -394.98256 0 1796400 -394.98256 -394.98256 0.034093134 -0.15799483 0.14956816 0.11070607 -394.98256 0 1796500 -394.98256 -394.98256 -0.11477391 -0.099056877 -0.15505199 -0.090212863 -394.98256 0 1796600 -394.98256 -394.98256 0.044821248 0.065968637 0.019238899 0.049256207 -394.98256 0 1796700 -394.98256 -394.98256 0.040838847 0.041991426 0.093161173 -0.012636057 -394.98256 0 1796800 -394.98256 -394.98256 -0.00051024176 -3.5114915e-05 -0.0075875894 0.006091979 -394.98256 0 1796900 -394.98256 -394.98256 -0.00031275196 0.0022020443 -0.0012782797 -0.0018620205 -394.98256 0 1797000 -394.98256 -394.98256 -2.0154524e-05 -4.6221668e-05 -2.2888376e-05 8.6464715e-06 -394.98256 0 1797100 -394.98256 -394.98256 -2.9473738e-07 -2.4127868e-06 3.203651e-06 -1.6750763e-06 -394.98256 0 1797200 -394.98256 -394.98256 7.9854234e-08 8.8712531e-08 4.9515991e-08 1.0133418e-07 -394.98256 0 1797259 -394.98256 -394.98256 -1.3241576e-09 -5.1977499e-09 -2.8940876e-09 4.1193646e-09 -394.98256 0 Loop time of 1.29064 on 1 procs for 1190 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 = -394.980540063 -394.982562596 -394.982562596 Force two-norm initial, final = 0.402315 9.04471e-12 Force max component initial, final = 0.362231 6.24652e-12 Final line search alpha, max atom move = 1 6.24652e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1159 | 1.1159 | 1.1159 | 0.0 | 86.46 Neigh | 0.026282 | 0.026282 | 0.026282 | 0.0 | 2.04 Comm | 0.035388 | 0.035388 | 0.035388 | 0.0 | 2.74 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.02 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.10 Other | | 0.1115 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 61 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 : 1797259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797259 -394.93672 -394.93672 109.74628 0.29139309 -40.678146 369.62559 -394.93672 0 1797300 -394.9392 -394.9392 -6.8128728 -8.2669951 -18.42841 6.2567865 -394.9392 0 1797400 -394.93931 -394.93931 -4.3380725 -2.6171444 -1.9961499 -8.4009232 -394.93931 0 1797500 -394.93931 -394.93931 -0.11503049 -0.0041304004 -0.10190854 -0.23905254 -394.93931 0 1797600 -394.93931 -394.93931 -0.018426587 0.017157095 -0.059689248 -0.012747608 -394.93931 0 1797700 -394.93931 -394.93931 0.00013375479 -0.0036527193 0.0013165312 0.0027374524 -394.93931 0 1797800 -394.93931 -394.93931 1.5522783e-05 2.2229163e-05 2.4293253e-05 4.5932939e-08 -394.93931 0 1797900 -394.93931 -394.93931 -1.9031061e-05 -1.0290896e-05 -1.2873181e-05 -3.3929106e-05 -394.93931 0 1798000 -394.93931 -394.93931 -1.0557541e-06 -1.0112821e-06 -1.0380999e-06 -1.1178803e-06 -394.93931 0 1798100 -394.93931 -394.93931 7.9201108e-10 7.87587e-10 -1.163547e-09 2.7519933e-09 -394.93931 0 1798118 -394.93931 -394.93931 1.4146806e-09 2.4095077e-09 -4.1302218e-10 2.2475562e-09 -394.93931 0 Loop time of 0.950876 on 1 procs for 859 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 = -394.936721399 -394.939313246 -394.939313246 Force two-norm initial, final = 0.4705 7.05217e-12 Force max component initial, final = 0.444134 2.89609e-12 Final line search alpha, max atom move = 1 2.89609e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8119 | 0.8119 | 0.8119 | 0.0 | 85.38 Neigh | 0.030137 | 0.030137 | 0.030137 | 0.0 | 3.17 Comm | 0.026187 | 0.026187 | 0.026187 | 0.0 | 2.75 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.10 Other | | 0.08152 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1798118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798118 -394.89601 -394.89601 94.547697 -0.80716902 -36.580646 321.0309 -394.89601 0 1798200 -394.89779 -394.89779 -0.662594 1.4551427 -1.6818331 -1.7610916 -394.89779 0 1798300 -394.89781 -394.89781 0.47026819 0.47622425 0.45336445 0.48121586 -394.89781 0 1798400 -394.89781 -394.89781 0.055484456 0.12600535 0.019860443 0.020587576 -394.89781 0 1798500 -394.89781 -394.89781 0.010772086 0.021599665 0.0063032693 0.004413325 -394.89781 0 1798600 -394.89781 -394.89781 0.0098673191 -0.015116382 0.039596159 0.0051221797 -394.89781 0 1798700 -394.89781 -394.89781 0.018050711 0.04097181 -0.014272079 0.027452403 -394.89781 0 1798800 -394.89781 -394.89781 0.0051718963 -0.0033021751 -0.00015850566 0.01897637 -394.89781 0 1798900 -394.89781 -394.89781 0.00036667459 0.0023980361 0.0033791012 -0.0046771136 -394.89781 0 1799000 -394.89781 -394.89781 -0.00013921409 -8.5173371e-05 -0.00025389065 -7.8578248e-05 -394.89781 0 1799100 -394.89781 -394.89781 3.5469575e-06 2.8674998e-06 4.1886081e-06 3.5847646e-06 -394.89781 0 1799200 -394.89781 -394.89781 1.4090186e-08 -5.0900597e-10 4.0407871e-08 2.3716938e-09 -394.89781 0 1799229 -394.89781 -394.89781 1.0177923e-08 4.8061901e-08 -5.5861664e-08 3.8333532e-08 -394.89781 0 Loop time of 1.18893 on 1 procs for 1111 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 = -394.896009149 -394.897805671 -394.897805671 Force two-norm initial, final = 0.407358 1.00172e-10 Force max component initial, final = 0.385828 6.71527e-11 Final line search alpha, max atom move = 1 6.71527e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0166 | 1.0166 | 1.0166 | 0.0 | 85.50 Neigh | 0.038676 | 0.038676 | 0.038676 | 0.0 | 3.25 Comm | 0.032301 | 0.032301 | 0.032301 | 0.0 | 2.72 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.0011647 | 0.0011647 | 0.0011647 | 0.0 | 0.10 Other | | 0.09998 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 79 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 : 1799229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799229 -394.85679 -394.85679 98.047821 14.152216 -28.099811 308.09106 -394.85679 0 1799300 -394.85825 -394.85825 6.6005689 12.960896 13.424466 -6.5836553 -394.85825 0 1799400 -394.85827 -394.85827 -0.24458115 0.058522205 -0.47780607 -0.31445959 -394.85827 0 1799500 -394.85827 -394.85827 0.069098021 -0.11361312 -0.15994766 0.48085484 -394.85827 0 1799600 -394.85827 -394.85827 0.068310848 0.055024108 0.084359373 0.065549063 -394.85827 0 1799700 -394.85827 -394.85827 -0.004534994 -0.031139604 0.058350356 -0.040815733 -394.85827 0 1799800 -394.85827 -394.85827 0.00056418729 -0.0017882626 -0.0043059614 0.0077867859 -394.85827 0 1799900 -394.85827 -394.85827 0.00010456145 0.0016234128 -0.00063063489 -0.00067909355 -394.85827 0 1800000 -394.85827 -394.85827 5.2313036e-06 -1.1921641e-06 -5.1145763e-06 2.2000651e-05 -394.85827 0 1800100 -394.85827 -394.85827 -3.7468167e-09 7.1615405e-10 -4.2260279e-09 -7.7305761e-09 -394.85827 0 1800200 -394.85827 -394.85827 -1.5749918e-08 -3.1994837e-08 1.4463893e-08 -2.9718809e-08 -394.85827 0 1800202 -394.85827 -394.85827 -4.7553934e-09 -6.9591855e-09 -2.4376592e-09 -4.8693354e-09 -394.85827 0 Loop time of 1.1184 on 1 procs for 973 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.856793024 -394.858270012 -394.858270012 Force two-norm initial, final = 0.387833 2.0561e-11 Force max component initial, final = 0.370343 8.36718e-12 Final line search alpha, max atom move = 1 8.36718e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95254 | 0.95254 | 0.95254 | 0.0 | 85.17 Neigh | 0.035886 | 0.035886 | 0.035886 | 0.0 | 3.21 Comm | 0.030752 | 0.030752 | 0.030752 | 0.0 | 2.75 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.10 Other | | 0.09784 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 70 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 : 1800202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800202 -394.82123 -394.82123 110.68429 47.918166 -16.610933 300.74564 -394.82123 0 1800300 -394.8225 -394.8225 -5.0398435 -15.269317 7.5738907 -7.4241042 -394.8225 0 1800400 -394.82251 -394.82251 -0.22275268 -0.14456385 -0.26133047 -0.26236371 -394.82251 0 1800500 -394.82251 -394.82251 -0.12965191 -0.27137464 -0.16041577 0.042834673 -394.82251 0 1800600 -394.82251 -394.82251 -0.041420734 -0.037949736 -0.051922337 -0.034390128 -394.82251 0 1800684 -394.82251 -394.82251 0.0014044476 -0.014257449 0.0013105594 0.017160232 -394.82251 0 Loop time of 0.578672 on 1 procs for 482 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 = -394.8212259 -394.822506699 -394.822506699 Force two-norm initial, final = 0.379456 3.8315e-05 Force max component initial, final = 0.361579 2.06299e-05 Final line search alpha, max atom move = 1 2.06299e-05 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46633 | 0.46633 | 0.46633 | 0.0 | 80.59 Neigh | 0.047318 | 0.047318 | 0.047318 | 0.0 | 8.18 Comm | 0.017249 | 0.017249 | 0.017249 | 0.0 | 2.98 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.02 Modify | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.09 Other | | 0.04715 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 92 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 : 1800684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800684 -394.79169 -394.79169 117.64649 79.771749 -5.870115 279.03782 -394.79169 0 1800700 -394.7925 -394.7925 -8.276596 -14.510621 -5.6340196 -4.6851478 -394.7925 0 1800800 -394.7927 -394.7927 2.6129069 1.2150477 1.3915395 5.2321334 -394.7927 0 1800900 -394.7927 -394.7927 -0.0093257154 0.18873458 0.18538242 -0.40209415 -394.7927 0 1801000 -394.7927 -394.7927 0.057619767 0.2559085 0.40148679 -0.48453599 -394.7927 0 1801100 -394.7927 -394.7927 -0.32411225 -0.63636152 0.056609741 -0.39258499 -394.7927 0 1801200 -394.7927 -394.7927 0.0018243909 0.0008947795 0.0024144268 0.0021639665 -394.7927 0 1801300 -394.7927 -394.7927 0.0063578259 -0.0010704612 0.010612446 0.0095314929 -394.7927 0 1801400 -394.7927 -394.7927 0.00011725769 0.00012215452 0.00011672089 0.00011289766 -394.7927 0 1801500 -394.7927 -394.7927 -3.235597e-09 3.2435164e-09 2.3246188e-08 -3.6196496e-08 -394.7927 0 1801600 -394.7927 -394.7927 3.0200728e-09 2.3950009e-09 2.3504752e-09 4.3147425e-09 -394.7927 0 1801646 -394.7927 -394.7927 -2.96043e-10 5.7839782e-10 -1.0920657e-09 -3.7446112e-10 -394.7927 0 Loop time of 1.03958 on 1 procs for 962 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.791686428 -394.792700397 -394.792700397 Force two-norm initial, final = 0.358764 1.84506e-12 Force max component initial, final = 0.335547 1.31363e-12 Final line search alpha, max atom move = 1 1.31363e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88861 | 0.88861 | 0.88861 | 0.0 | 85.48 Neigh | 0.033684 | 0.033684 | 0.033684 | 0.0 | 3.24 Comm | 0.028496 | 0.028496 | 0.028496 | 0.0 | 2.74 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.03 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.10 Other | | 0.08747 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1801646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801646 -394.77017 -394.77017 113.56992 96.094125 2.3681202 242.24753 -394.77017 0 1801700 -394.77081 -394.77081 -10.279719 -2.3787166 -3.8264617 -24.633979 -394.77081 0 1801800 -394.77084 -394.77084 0.59694298 0.12143447 0.88915889 0.78023559 -394.77084 0 1801900 -394.77084 -394.77084 0.0089099944 0.65687347 -0.62910857 -0.0010349204 -394.77084 0 1802000 -394.77084 -394.77084 0.20352273 0.11287173 0.23588571 0.26181075 -394.77084 0 1802100 -394.77084 -394.77084 -0.011141733 -0.0073756296 -0.017304877 -0.0087446916 -394.77084 0 1802200 -394.77084 -394.77084 -0.00022013941 0.00013666182 -0.0003770736 -0.00042000643 -394.77084 0 1802300 -394.77084 -394.77084 -0.00038156294 -0.00056108632 -0.00029126202 -0.00029234047 -394.77084 0 1802379 -394.77084 -394.77084 6.8135698e-06 6.6944028e-06 6.1319135e-06 7.614393e-06 -394.77084 0 Loop time of 0.777225 on 1 procs for 733 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 = -394.77016974 -394.770839969 -394.770839969 Force two-norm initial, final = 0.319646 1.56502e-08 Force max component initial, final = 0.291367 9.15826e-09 Final line search alpha, max atom move = 1 9.15826e-09 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66003 | 0.66003 | 0.66003 | 0.0 | 84.92 Neigh | 0.03002 | 0.03002 | 0.03002 | 0.0 | 3.86 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 2.79 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.02 Modify | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.10 Other | | 0.06458 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1802379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802379 -394.75782 -394.75782 87.443332 77.169812 4.1290677 181.03112 -394.75782 0 1802400 -394.75807 -394.75807 5.9341095 5.3435706 4.428519 8.0302389 -394.75807 0 1802500 -394.75812 -394.75812 -5.0684209 -5.9175332 -4.4955966 -4.7921328 -394.75812 0 1802600 -394.75812 -394.75812 -0.045856756 -0.031870227 -0.064845285 -0.040854755 -394.75812 0 1802700 -394.75812 -394.75812 -0.039022188 0.027977433 -0.07936204 -0.065681958 -394.75812 0 1802800 -394.75812 -394.75812 0.0033640493 0.0041106378 0.00064922444 0.0053322858 -394.75812 0 1802900 -394.75812 -394.75812 -8.4957796e-05 0.00086982814 -0.00036754282 -0.00075715872 -394.75812 0 1803000 -394.75812 -394.75812 0.0013189467 0.0013036208 0.0014955439 0.0011576753 -394.75812 0 1803100 -394.75812 -394.75812 2.0162296e-06 6.1677309e-06 -2.8732848e-06 2.7542427e-06 -394.75812 0 1803200 -394.75812 -394.75812 8.7967935e-08 5.5202879e-08 5.1158147e-09 2.0358511e-07 -394.75812 0 1803225 -394.75812 -394.75812 5.6572345e-10 -3.5651474e-10 -1.6382995e-09 3.6919845e-09 -394.75812 0 Loop time of 0.89991 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.757822596 -394.758117694 -394.758117694 Force two-norm initial, final = 0.239597 1.72554e-11 Force max component initial, final = 0.217782 4.44144e-12 Final line search alpha, max atom move = 1 4.44144e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77398 | 0.77398 | 0.77398 | 0.0 | 86.01 Neigh | 0.023462 | 0.023462 | 0.023462 | 0.0 | 2.61 Comm | 0.024886 | 0.024886 | 0.024886 | 0.0 | 2.77 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.02 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.10 Other | | 0.07647 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 50 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 : 1803225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803225 -394.75463 -394.75463 41.50691 26.729777 3.4049986 94.385955 -394.75463 0 1803300 -394.75469 -394.75469 -2.5150303 -3.2575849 -1.5113275 -2.7761785 -394.75469 0 1803400 -394.75469 -394.75469 -0.15117765 -0.075151828 -0.085585283 -0.29279585 -394.75469 0 1803500 -394.75469 -394.75469 -0.15120221 -0.17375044 -0.073642799 -0.2062134 -394.75469 0 1803600 -394.75469 -394.75469 0.49088781 0.25926519 0.66949958 0.54389866 -394.75469 0 1803700 -394.75469 -394.75469 -0.010843333 -0.023257619 -0.0064285167 -0.0028438616 -394.75469 0 1803771 -394.75469 -394.75469 0.0095601279 0.011105503 0.0091609059 0.0084139747 -394.75469 0 Loop time of 0.586678 on 1 procs for 546 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 = -394.754632746 -394.754687549 -394.754687549 Force two-norm initial, final = 0.118871 2.10521e-05 Force max component initial, final = 0.113564 1.33627e-05 Final line search alpha, max atom move = 1 1.33627e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50813 | 0.50813 | 0.50813 | 0.0 | 86.61 Neigh | 0.011819 | 0.011819 | 0.011819 | 0.0 | 2.01 Comm | 0.015985 | 0.015985 | 0.015985 | 0.0 | 2.72 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.10 Other | | 0.05003 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1803771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803771 -394.76027 -394.76027 -7.6824706 -28.364531 5.4247839 -0.10766475 -394.76027 0 1803800 -394.76035 -394.76035 1.1449187 1.41337 0.43854563 1.5828403 -394.76035 0 1803900 -394.76035 -394.76035 0.22085644 -0.016611384 0.50979557 0.16938514 -394.76035 0 1804000 -394.76036 -394.76036 0.33664326 0.72904984 0.49167256 -0.2107926 -394.76036 0 1804100 -394.76036 -394.76036 0.041217159 0.022524192 0.046490353 0.054636932 -394.76036 0 1804200 -394.76036 -394.76036 -0.0071054645 -0.011922716 0.00091478992 -0.010308467 -394.76036 0 1804300 -394.76036 -394.76036 -0.0034312455 -0.0095116543 -0.0071680797 0.0063859973 -394.76036 0 1804400 -394.76036 -394.76036 -0.0084115357 -0.0094838455 -0.007053681 -0.0086970807 -394.76036 0 1804500 -394.76036 -394.76036 0.0019597258 0.0017475647 0.0019836025 0.0021480101 -394.76036 0 1804600 -394.76036 -394.76036 5.9913572e-05 6.7323383e-05 7.6697677e-05 3.5719656e-05 -394.76036 0 1804700 -394.76036 -394.76036 1.7117013e-07 3.0484624e-07 2.1865884e-07 -9.9946765e-09 -394.76036 0 1804733 -394.76036 -394.76036 -2.0990479e-08 -2.2021786e-08 -1.5518188e-08 -2.5431463e-08 -394.76036 0 Loop time of 1.02801 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.760268112 -394.760355161 -394.760355161 Force two-norm initial, final = 0.0459529 5.89994e-11 Force max component initial, final = 0.0341299 3.05993e-11 Final line search alpha, max atom move = 1 3.05993e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90655 | 0.90655 | 0.90655 | 0.0 | 88.19 Neigh | 0.0025775 | 0.0025775 | 0.0025775 | 0.0 | 0.25 Comm | 0.027258 | 0.027258 | 0.027258 | 0.0 | 2.65 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.02 Modify | 0.0010464 | 0.0010464 | 0.0010464 | 0.0 | 0.10 Other | | 0.09038 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1804733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804733 -394.77457 -394.77457 -42.060378 -57.577667 14.757619 -83.361086 -394.77457 0 1804800 -394.77491 -394.77491 -0.28848373 -0.2054468 1.6109843 -2.2709887 -394.77491 0 1804900 -394.77492 -394.77492 0.27484317 0.52933715 0.2877476 0.0074447576 -394.77492 0 1805000 -394.77492 -394.77492 0.10993656 0.20843796 0.0030908679 0.11828085 -394.77492 0 1805100 -394.77492 -394.77492 0.0011204299 0.016106978 -0.054849771 0.042104082 -394.77492 0 1805200 -394.77492 -394.77492 4.4976697e-06 3.9773101e-06 -0.00010722897 0.00011674467 -394.77492 0 1805300 -394.77492 -394.77492 7.1316147e-07 -5.1258133e-08 5.7951881e-07 1.6112237e-06 -394.77492 0 1805400 -394.77492 -394.77492 -9.5779222e-10 8.0727539e-10 -1.4000618e-08 1.0319966e-08 -394.77492 0 1805452 -394.77492 -394.77492 2.4589153e-09 4.4294288e-09 -5.922422e-10 3.5395594e-09 -394.77492 0 Loop time of 0.745368 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 = -394.774565752 -394.77491617 -394.77491617 Force two-norm initial, final = 0.134588 7.75531e-12 Force max component initial, final = 0.100301 5.32942e-12 Final line search alpha, max atom move = 1 5.32942e-12 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64339 | 0.64339 | 0.64339 | 0.0 | 86.32 Neigh | 0.018232 | 0.018232 | 0.018232 | 0.0 | 2.45 Comm | 0.020137 | 0.020137 | 0.020137 | 0.0 | 2.70 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.02 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.10 Other | | 0.06274 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1805452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805452 -394.79719 -394.79719 -58.624747 -54.489076 29.654554 -151.03972 -394.79719 0 1805500 -394.79786 -394.79786 9.7629141 27.699645 4.6296163 -3.0405189 -394.79786 0 1805600 -394.79789 -394.79789 0.56331114 0.13816861 0.59472317 0.95704165 -394.79789 0 1805700 -394.79789 -394.79789 0.92220057 1.7392773 0.019729703 1.0075947 -394.79789 0 1805800 -394.79789 -394.79789 0.48317022 -0.034240102 0.70849286 0.77525792 -394.79789 0 1805900 -394.79789 -394.79789 -0.27086346 -0.46349008 -0.33325664 -0.015843657 -394.79789 0 1806000 -394.79789 -394.79789 -0.026793068 -0.011428186 -0.016895325 -0.052055692 -394.79789 0 1806100 -394.79789 -394.79789 -0.01828282 -0.027317574 -0.0072826599 -0.020248226 -394.79789 0 1806200 -394.79789 -394.79789 -0.00024853098 -0.00067491309 -0.00087549847 0.00080481864 -394.79789 0 1806300 -394.79789 -394.79789 -1.0602709e-05 -1.8912059e-05 -2.792972e-05 1.5033652e-05 -394.79789 0 1806400 -394.79789 -394.79789 -2.2671051e-06 -3.5338195e-06 -5.0033976e-06 1.7359017e-06 -394.79789 0 1806500 -394.79789 -394.79789 -1.8132153e-07 -1.1968846e-07 -6.5513558e-08 -3.5876256e-07 -394.79789 0 1806600 -394.79789 -394.79789 2.237173e-08 3.0058295e-08 1.034637e-08 2.6710523e-08 -394.79789 0 1806656 -394.79789 -394.79789 2.7834564e-09 2.4630899e-09 2.8830629e-09 3.0042166e-09 -394.79789 0 Loop time of 1.23739 on 1 procs for 1204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.797189877 -394.797892701 -394.797892701 Force two-norm initial, final = 0.20957 6.00738e-12 Force max component initial, final = 0.181714 3.61435e-12 Final line search alpha, max atom move = 1 3.61435e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0771 | 1.0771 | 1.0771 | 0.0 | 87.05 Neigh | 0.019867 | 0.019867 | 0.019867 | 0.0 | 1.61 Comm | 0.033376 | 0.033376 | 0.033376 | 0.0 | 2.70 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0012834 | 0.0012834 | 0.0012834 | 0.0 | 0.10 Other | | 0.1055 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 44 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 : 1806656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806656 -394.82747 -394.82747 -65.384436 -33.128088 43.046498 -206.07172 -394.82747 0 1806700 -394.82847 -394.82847 -56.779375 -74.057212 -34.749431 -61.531482 -394.82847 0 1806800 -394.82853 -394.82853 -6.5756562 -5.7235899 -6.6108315 -7.3925473 -394.82853 0 1806900 -394.82853 -394.82853 0.0059180891 -0.0097067761 -0.051872759 0.079333802 -394.82853 0 1807000 -394.82853 -394.82853 0.10145144 0.078169208 0.086881896 0.13930321 -394.82853 0 1807100 -394.82853 -394.82853 9.6498501e-05 -0.00027165162 0.0014621653 -0.00090101821 -394.82853 0 1807126 -394.82853 -394.82853 -0.0010147741 -0.0009534885 -0.00049711566 -0.001593718 -394.82853 0 Loop time of 0.50575 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.82747059 -394.828528377 -394.828528377 Force two-norm initial, final = 0.270622 2.67065e-06 Force max component initial, final = 0.247884 1.91721e-06 Final line search alpha, max atom move = 1 1.91721e-06 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42697 | 0.42697 | 0.42697 | 0.0 | 84.42 Neigh | 0.021228 | 0.021228 | 0.021228 | 0.0 | 4.20 Comm | 0.014377 | 0.014377 | 0.014377 | 0.0 | 2.84 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.02 Modify | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.10 Other | | 0.04258 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1807126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807126 -394.86456 -394.86456 -74.009009 -14.648751 49.659409 -257.03769 -394.86456 0 1807200 -394.86599 -394.86599 -17.856477 -38.953834 7.4525227 -22.068118 -394.86599 0 1807300 -394.86601 -394.86601 -0.46781839 -0.78561944 0.2227524 -0.84058812 -394.86601 0 1807400 -394.86601 -394.86601 0.29960477 0.15120191 0.87596046 -0.12834807 -394.86601 0 1807500 -394.86601 -394.86601 -0.1301305 -0.15661209 -0.23696836 0.0031889564 -394.86601 0 1807600 -394.86601 -394.86601 -0.0206902 -0.014096359 -0.024736569 -0.023237672 -394.86601 0 1807700 -394.86601 -394.86601 -0.00016034603 -0.0004642021 -0.00044674158 0.00042990558 -394.86601 0 1807800 -394.86601 -394.86601 -8.2312983e-06 -2.5738197e-05 0.00016064796 -0.00015960366 -394.86601 0 1807900 -394.86601 -394.86601 -5.5645271e-07 -1.3000073e-05 1.3196733e-05 -1.8660181e-06 -394.86601 0 1808000 -394.86601 -394.86601 -4.8776807e-09 -1.5950028e-08 7.6521757e-09 -6.3351899e-09 -394.86601 0 1808100 -394.86601 -394.86601 -7.6143225e-09 -5.2081147e-09 -1.1776934e-08 -5.8579187e-09 -394.86601 0 1808134 -394.86601 -394.86601 -5.2724244e-10 -1.5231351e-09 2.1044702e-11 -7.9636941e-11 -394.86601 0 Loop time of 1.35221 on 1 procs for 1008 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.864559228 -394.866009286 -394.866009286 Force two-norm initial, final = 0.330359 2.09735e-12 Force max component initial, final = 0.309138 1.83149e-12 Final line search alpha, max atom move = 1 1.83149e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.177 | 1.177 | 1.177 | 0.0 | 87.04 Neigh | 0.02501 | 0.02501 | 0.02501 | 0.0 | 1.85 Comm | 0.030203 | 0.030203 | 0.030203 | 0.0 | 2.23 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.02 Modify | 0.0010953 | 0.0010953 | 0.0010953 | 0.0 | 0.08 Other | | 0.1187 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1808134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808134 -394.90788 -394.90788 -94.901842 -12.540904 47.482582 -319.6472 -394.90788 0 1808200 -394.90992 -394.90992 -7.3505 -10.132002 1.2360318 -13.15553 -394.90992 0 1808300 -394.90999 -394.90999 0.74775762 -1.8964692 -0.0055061119 4.1452481 -394.90999 0 1808400 -394.90999 -394.90999 0.074948242 0.0015179397 0.16155651 0.061770276 -394.90999 0 1808500 -394.90999 -394.90999 0.09657008 0.063574125 0.16753957 0.058596542 -394.90999 0 1808600 -394.90999 -394.90999 -0.0020343929 0.00094075498 -0.0044035467 -0.002640387 -394.90999 0 1808700 -394.90999 -394.90999 -0.00079317902 0.00072768492 -0.0010242145 -0.0020830075 -394.90999 0 1808800 -394.90999 -394.90999 -0.00023866902 -0.00012698802 -0.00025664239 -0.00033237665 -394.90999 0 1808900 -394.90999 -394.90999 6.251018e-07 -1.0973502e-05 -9.938041e-06 2.2786848e-05 -394.90999 0 1808923 -394.90999 -394.90999 6.2500571e-08 1.2136432e-07 -8.5690141e-09 7.4706404e-08 -394.90999 0 Loop time of 0.825289 on 1 procs for 789 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.907879831 -394.90999105 -394.90999105 Force two-norm initial, final = 0.40523 4.66399e-10 Force max component initial, final = 0.384361 1.45892e-10 Final line search alpha, max atom move = 1 1.45892e-10 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68563 | 0.68563 | 0.68563 | 0.0 | 83.08 Neigh | 0.046395 | 0.046395 | 0.046395 | 0.0 | 5.62 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 2.93 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.11 Other | | 0.06806 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1808923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808923 -394.95846 -394.95846 -124.14053 -6.4416125 40.830083 -406.81007 -394.95846 0 1809000 -394.96166 -394.96166 -23.915366 -43.680398 -23.183508 -4.8821912 -394.96166 0 1809100 -394.96174 -394.96174 1.3805701 1.1936227 2.4155608 0.53252677 -394.96174 0 1809200 -394.96174 -394.96174 0.012755379 0.65904493 -0.90777134 0.28699255 -394.96174 0 1809300 -394.96174 -394.96174 -0.081545579 -0.088377517 -0.4808748 0.32461558 -394.96174 0 1809400 -394.96174 -394.96174 0.0052817172 0.02812404 0.0046658961 -0.016944784 -394.96174 0 1809500 -394.96174 -394.96174 0.035987741 -0.039279678 0.074889578 0.072353323 -394.96174 0 1809600 -394.96174 -394.96174 0.00013758349 0.00075830157 -0.0011901197 0.0008445686 -394.96174 0 1809700 -394.96174 -394.96174 -1.297966e-07 -1.4976305e-07 -1.3494046e-07 -1.0468629e-07 -394.96174 0 1809800 -394.96174 -394.96174 -4.0153109e-10 -3.0506341e-09 -5.9655803e-10 2.4425988e-09 -394.96174 0 1809900 -394.96174 -394.96174 4.5640943e-09 2.4444669e-09 1.6194027e-09 9.6284133e-09 -394.96174 0 1810000 -394.96174 -394.96174 7.386597e-09 -2.6777645e-09 1.1586386e-08 1.325117e-08 -394.96174 0 1810065 -394.96174 -394.96174 -5.4249099e-10 -2.4347904e-10 -1.1915141e-09 -1.9247982e-10 -394.96174 0 Loop time of 1.09216 on 1 procs for 1142 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 = -394.958457228 -394.961739396 -394.961739396 Force two-norm initial, final = 0.510655 1.59774e-12 Force max component initial, final = 0.489043 1.43172e-12 Final line search alpha, max atom move = 1 1.43172e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93095 | 0.93095 | 0.93095 | 0.0 | 85.24 Neigh | 0.039908 | 0.039908 | 0.039908 | 0.0 | 3.65 Comm | 0.031119 | 0.031119 | 0.031119 | 0.0 | 2.85 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.0010521 | 0.0010521 | 0.0010521 | 0.0 | 0.10 Other | | 0.08891 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1810065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810065 -395.01625 -395.01625 -73.478925 95.058758 47.969314 -363.46485 -395.01625 0 1810100 -395.01836 -395.01836 37.811379 -46.143226 44.377104 115.20026 -395.01836 0 1810200 -395.01851 -395.01851 0.010213205 0.33255221 -0.59979897 0.29788638 -395.01851 0 1810300 -395.01851 -395.01851 0.17383383 1.1912774 -0.82352868 0.1537528 -395.01851 0 1810400 -395.01851 -395.01851 -0.48280832 -0.75372596 -1.0118996 0.31720055 -395.01851 0 1810500 -395.01851 -395.01851 0.010130391 -0.023003894 -0.22970203 0.2830971 -395.01851 0 1810600 -395.01851 -395.01851 0.054067322 0.13427855 0.1033061 -0.075382683 -395.01851 0 1810700 -395.01851 -395.01851 0.069313413 0.04322539 0.11377934 0.050935511 -395.01851 0 1810800 -395.01851 -395.01851 0.0049541031 -0.00077517849 0.020456706 -0.0048192183 -395.01851 0 1810900 -395.01851 -395.01851 -1.2991177e-05 -0.00022225828 -0.00033670824 0.00051999299 -395.01851 0 1811000 -395.01851 -395.01851 3.1010257e-06 -1.0092136e-07 2.480441e-06 6.9235575e-06 -395.01851 0 1811013 -395.01851 -395.01851 -9.3971726e-06 1.3527785e-06 -1.3943102e-05 -1.5601195e-05 -395.01851 0 Loop time of 0.91835 on 1 procs for 948 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.016245305 -395.018514235 -395.018514235 Force two-norm initial, final = 0.471245 2.6562e-08 Force max component initial, final = 0.43679 1.87537e-08 Final line search alpha, max atom move = 1 1.87537e-08 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79564 | 0.79564 | 0.79564 | 0.0 | 86.64 Neigh | 0.018969 | 0.018969 | 0.018969 | 0.0 | 2.07 Comm | 0.025148 | 0.025148 | 0.025148 | 0.0 | 2.74 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.02 Modify | 0.00087357 | 0.00087357 | 0.00087357 | 0.0 | 0.10 Other | | 0.07749 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1811013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811013 -395.06932 -395.06932 13.92802 223.4311 49.706171 -231.35321 -395.06932 0 1811100 -395.07021 -395.07021 -1.4949969 -2.9453377 2.6843733 -4.2240263 -395.07021 0 1811200 -395.07022 -395.07022 0.24993649 0.42172575 0.7808669 -0.45278319 -395.07022 0 1811300 -395.07022 -395.07022 -0.15509276 -0.22876094 -0.54742358 0.31090624 -395.07022 0 1811400 -395.07022 -395.07022 -0.13406096 0.15088073 -0.47185553 -0.081208082 -395.07022 0 1811500 -395.07022 -395.07022 -0.019903644 -0.034938312 -0.014886282 -0.009886338 -395.07022 0 1811600 -395.07022 -395.07022 -0.019597851 -0.033414287 -0.020726249 -0.0046530174 -395.07022 0 1811700 -395.07022 -395.07022 -0.049830706 -0.062464744 -0.0063655635 -0.080661809 -395.07022 0 1811800 -395.07022 -395.07022 0.00058867913 0.00055126139 0.00065915418 0.00055562181 -395.07022 0 1811900 -395.07022 -395.07022 6.6547183e-05 3.5645158e-05 -7.6039404e-05 0.00024003579 -395.07022 0 1812000 -395.07022 -395.07022 1.3805232e-08 1.7095972e-08 -7.0500564e-08 9.4820289e-08 -395.07022 0 1812100 -395.07022 -395.07022 -4.0153085e-08 3.0507479e-08 -7.3025303e-08 -7.7941432e-08 -395.07022 0 1812137 -395.07022 -395.07022 6.4164705e-09 -3.347229e-09 1.3257943e-08 9.3386974e-09 -395.07022 0 Loop time of 1.0042 on 1 procs for 1124 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 = -395.069324045 -395.070220327 -395.070220327 Force two-norm initial, final = 0.398493 2.42442e-11 Force max component initial, final = 0.277973 1.59294e-11 Final line search alpha, max atom move = 1 1.59294e-11 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87291 | 0.87291 | 0.87291 | 0.0 | 86.93 Neigh | 0.022312 | 0.022312 | 0.022312 | 0.0 | 2.22 Comm | 0.027375 | 0.027375 | 0.027375 | 0.0 | 2.73 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.02 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.10 Other | | 0.08042 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1812137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812137 -395.11131 -395.11131 5.1274398 168.00561 38.171402 -190.79469 -395.11131 0 1812200 -395.11192 -395.11192 5.9538441 6.1335345 5.8698655 5.8581323 -395.11192 0 1812300 -395.11193 -395.11193 0.21661211 -0.087767944 -0.097815106 0.8354194 -395.11193 0 1812400 -395.11193 -395.11193 0.081171504 -0.21249169 0.16438489 0.29162131 -395.11193 0 1812500 -395.11193 -395.11193 0.18539849 0.27612859 0.11174778 0.1683191 -395.11193 0 1812600 -395.11193 -395.11193 0.050672974 0.066963829 0.068780611 0.016274481 -395.11193 0 1812700 -395.11193 -395.11193 0.024632674 0.03806739 0.033666003 0.0021646277 -395.11193 0 1812800 -395.11193 -395.11193 0.042471066 0.027923999 0.074998177 0.024491022 -395.11193 0 1812900 -395.11193 -395.11193 -0.0018655157 -0.0018259903 -0.005596029 0.0018254721 -395.11193 0 1812976 -395.11193 -395.11193 -0.00057400478 -0.0008350741 -0.00045462851 -0.00043231174 -395.11193 0 Loop time of 0.738605 on 1 procs for 839 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111308292 -395.111931496 -395.111931496 Force two-norm initial, final = 0.314963 1.80242e-06 Force max component initial, final = 0.229236 1.00301e-06 Final line search alpha, max atom move = 1 1.00301e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64271 | 0.64271 | 0.64271 | 0.0 | 87.02 Neigh | 0.015755 | 0.015755 | 0.015755 | 0.0 | 2.13 Comm | 0.020076 | 0.020076 | 0.020076 | 0.0 | 2.72 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.02 Modify | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.11 Other | | 0.05914 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1812976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812976 -395.14493 -395.14493 -33.377661 45.623227 35.002263 -180.75847 -395.14493 0 1813000 -395.1454 -395.1454 -6.1110821 10.600649 -11.259632 -17.674263 -395.1454 0 1813100 -395.14548 -395.14548 1.7705163 2.4989938 2.4694156 0.34313945 -395.14548 0 1813200 -395.14548 -395.14548 0.28647221 0.75489713 0.47257629 -0.3680568 -395.14548 0 1813300 -395.14548 -395.14548 -0.015714865 -0.22145889 -0.083822096 0.25813639 -395.14548 0 1813400 -395.14548 -395.14548 0.023209245 0.024377463 0.024238385 0.021011888 -395.14548 0 1813500 -395.14548 -395.14548 -0.0053553723 -0.011096631 -0.0086139124 0.0036444264 -395.14548 0 1813600 -395.14548 -395.14548 2.2146789e-06 1.7521179e-05 7.3964211e-06 -1.8273563e-05 -395.14548 0 1813680 -395.14548 -395.14548 -1.5928606e-07 3.4537267e-05 -4.2105927e-05 7.0908026e-06 -395.14548 0 Loop time of 0.681214 on 1 procs for 704 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.144930736 -395.145480016 -395.145480016 Force two-norm initial, final = 0.234767 6.62424e-08 Force max component initial, final = 0.217171 5.05804e-08 Final line search alpha, max atom move = 1 5.05804e-08 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58058 | 0.58058 | 0.58058 | 0.0 | 85.23 Neigh | 0.024301 | 0.024301 | 0.024301 | 0.0 | 3.57 Comm | 0.019229 | 0.019229 | 0.019229 | 0.0 | 2.82 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.10 Other | | 0.05626 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1813680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813680 -395.17355 -395.17355 -55.074844 -55.116507 39.483723 -149.59175 -395.17355 0 1813700 -395.17383 -395.17383 -27.718681 8.0958681 -25.241645 -66.010267 -395.17383 0 1813800 -395.17389 -395.17389 -0.11040235 -4.3224843 -2.0482852 6.0395624 -395.17389 0 1813900 -395.17389 -395.17389 0.60632398 -1.1802322 1.5184019 1.4808023 -395.17389 0 1814000 -395.17389 -395.17389 -0.041141106 -0.16141128 -0.098199519 0.13618748 -395.17389 0 1814100 -395.17389 -395.17389 0.18792325 0.19504184 0.19154657 0.17718135 -395.17389 0 1814200 -395.17389 -395.17389 0.0038688013 0.19721447 0.01453063 -0.20013869 -395.17389 0 1814300 -395.17389 -395.17389 -0.022080313 0.00039450424 -0.028688717 -0.037946726 -395.17389 0 1814330 -395.17389 -395.17389 -0.018885354 -0.032223008 -0.011594656 -0.012838398 -395.17389 0 Loop time of 0.638268 on 1 procs for 650 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 = -395.173550044 -395.173891303 -395.173891303 Force two-norm initial, final = 0.201927 5.26338e-05 Force max component initial, final = 0.179707 3.8707e-05 Final line search alpha, max atom move = 1 3.8707e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53174 | 0.53174 | 0.53174 | 0.0 | 83.31 Neigh | 0.035674 | 0.035674 | 0.035674 | 0.0 | 5.59 Comm | 0.018501 | 0.018501 | 0.018501 | 0.0 | 2.90 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.09 Other | | 0.05165 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1814330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814330 -395.19664 -395.19664 -64.471177 -144.6494 43.815116 -92.579244 -395.19664 0 1814400 -395.19674 -395.19674 2.0730836 8.048111 2.1697701 -3.9986302 -395.19674 0 1814500 -395.19674 -395.19674 -0.39085253 -0.8078307 -0.31632662 -0.048400268 -395.19674 0 1814600 -395.19674 -395.19674 0.068302344 0.36271901 0.14000017 -0.29781214 -395.19674 0 1814700 -395.19674 -395.19674 -0.20937396 -0.11795709 -0.31673571 -0.19342909 -395.19674 0 1814800 -395.19674 -395.19674 0.088738967 0.15916562 -0.059410096 0.16646138 -395.19674 0 1814900 -395.19674 -395.19674 0.10472742 0.15515484 0.078429363 0.080598054 -395.19674 0 1814933 -395.19674 -395.19674 0.004065587 0.00321544 0.0010607338 0.0079205873 -395.19674 0 Loop time of 0.560059 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.196636692 -395.196742639 -395.196742639 Force two-norm initial, final = 0.213888 1.77793e-05 Force max component initial, final = 0.17375 9.51382e-06 Final line search alpha, max atom move = 1 9.51382e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48598 | 0.48598 | 0.48598 | 0.0 | 86.77 Neigh | 0.011931 | 0.011931 | 0.011931 | 0.0 | 2.13 Comm | 0.015324 | 0.015324 | 0.015324 | 0.0 | 2.74 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.02 Modify | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.10 Other | | 0.04614 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1814933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814933 -395.20995 -395.20995 -59.713756 -208.65217 50.859532 -21.348632 -395.20995 0 1815000 -395.21001 -395.21001 -2.1481392 -0.93078781 -2.7269621 -2.7866678 -395.21001 0 1815100 -395.21001 -395.21001 -0.1884611 -0.17823795 -0.012719766 -0.37442558 -395.21001 0 1815200 -395.21001 -395.21001 0.022689492 0.037792288 0.046640019 -0.016363831 -395.21001 0 1815300 -395.21001 -395.21001 -0.00011192528 0.00032898819 -0.0019121922 0.0012474282 -395.21001 0 1815400 -395.21001 -395.21001 0.0038032929 0.0033485216 0.0052084743 0.0028528826 -395.21001 0 1815500 -395.21001 -395.21001 0.00037702621 -0.00068557825 0.0010070458 0.0008096111 -395.21001 0 1815600 -395.21001 -395.21001 0.00022663194 -5.5107216e-05 0.00013303071 0.00060197233 -395.21001 0 1815700 -395.21001 -395.21001 6.6051884e-08 -4.3079894e-08 -7.2984409e-08 3.1421996e-07 -395.21001 0 1815800 -395.21001 -395.21001 2.4334069e-10 -5.4972425e-10 6.5829355e-08 -6.4549609e-08 -395.21001 0 1815882 -395.21001 -395.21001 4.2037367e-09 7.717091e-09 -6.9093034e-10 5.5850494e-09 -395.21001 0 Loop time of 0.885623 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 = -395.209953103 -395.210014045 -395.210014045 Force two-norm initial, final = 0.259627 1.19102e-11 Force max component initial, final = 0.250604 9.27075e-12 Final line search alpha, max atom move = 1 9.27075e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78442 | 0.78442 | 0.78442 | 0.0 | 88.57 Neigh | 0.0021358 | 0.0021358 | 0.0021358 | 0.0 | 0.24 Comm | 0.02331 | 0.02331 | 0.02331 | 0.0 | 2.63 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.10 Other | | 0.0747 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1815882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815882 -395.20822 -395.20822 -19.522133 -181.00107 57.715152 64.719519 -395.20822 0 1815900 -395.20843 -395.20843 -3.7244559 7.1644415 -2.377941 -15.959868 -395.20843 0 1816000 -395.20844 -395.20844 0.69031578 0.53421925 0.34708423 1.1896439 -395.20844 0 1816100 -395.20844 -395.20844 0.68333784 0.17105981 0.56518226 1.3137715 -395.20844 0 1816200 -395.20844 -395.20844 0.56342685 0.022245364 0.51790569 1.1501295 -395.20844 0 1816300 -395.20844 -395.20844 -0.197844 0.064636259 -0.52625838 -0.13190988 -395.20844 0 1816400 -395.20844 -395.20844 0.040677333 0.039212304 0.11403067 -0.031210974 -395.20844 0 1816500 -395.20844 -395.20844 0.032922805 0.037880639 -0.015714813 0.07660259 -395.20844 0 1816600 -395.20844 -395.20844 -0.024872873 -0.058749404 0.0042720177 -0.020141232 -395.20844 0 1816700 -395.20844 -395.20844 -0.0082315966 -0.048394136 0.0484447 -0.024745354 -395.20844 0 1816800 -395.20844 -395.20844 0.031912678 0.0027192666 0.056227624 0.036791143 -395.20844 0 1816900 -395.20844 -395.20844 -0.007984807 -0.0040492826 0.0084206341 -0.028325772 -395.20844 0 1817000 -395.20844 -395.20844 -0.0023375065 -0.0039810106 0.010621841 -0.01365335 -395.20844 0 1817100 -395.20844 -395.20844 -0.00015922218 -0.00023853209 -0.00016068081 -7.8453639e-05 -395.20844 0 1817200 -395.20844 -395.20844 0.00010807858 9.4146027e-05 7.7820072e-05 0.00015226964 -395.20844 0 1817300 -395.20844 -395.20844 -1.2419869e-05 -1.8248977e-06 -6.1034705e-09 -3.5428607e-05 -395.20844 0 1817400 -395.20844 -395.20844 -9.6532595e-09 -1.6669416e-08 -2.2474463e-08 1.0184101e-08 -395.20844 0 1817500 -395.20844 -395.20844 4.3733885e-09 3.0661114e-10 5.9050952e-09 6.9084591e-09 -395.20844 0 1817506 -395.20844 -395.20844 1.865646e-09 2.0866675e-09 2.2709978e-09 1.2392728e-09 -395.20844 0 Loop time of 1.67028 on 1 procs for 1624 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 = -395.208224241 -395.20843795 -395.20843795 Force two-norm initial, final = 0.244923 4.19136e-12 Force max component initial, final = 0.217377 2.72693e-12 Final line search alpha, max atom move = 1 2.72693e-12 Iterations, force evaluations = 1624 3248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4696 | 1.4696 | 1.4696 | 0.0 | 87.98 Neigh | 0.0073676 | 0.0073676 | 0.0073676 | 0.0 | 0.44 Comm | 0.045295 | 0.045295 | 0.045295 | 0.0 | 2.71 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.02 Modify | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.10 Other | | 0.146 | | | 8.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1817506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817506 -395.18939 -395.18939 37.639392 -75.851277 39.375087 149.39437 -395.18939 0 1817600 -395.18988 -395.18988 0.73351974 0.6884016 1.242017 0.27014062 -395.18988 0 1817700 -395.18988 -395.18988 0.19465445 0.42737857 0.09433455 0.062250234 -395.18988 0 1817800 -395.18988 -395.18988 0.20774988 0.47605981 0.060562735 0.086627099 -395.18988 0 1817900 -395.18988 -395.18988 0.18665082 0.25133183 0.15166021 0.15696043 -395.18988 0 1818000 -395.18988 -395.18988 0.049962074 0.06360404 -0.10339463 0.18967681 -395.18988 0 1818100 -395.18988 -395.18988 -0.006343607 -0.010105853 0.004503905 -0.013428873 -395.18988 0 1818200 -395.18988 -395.18988 -7.0868996e-05 0.0099862412 -0.017412036 0.0072131874 -395.18988 0 1818231 -395.18988 -395.18988 -0.0062794235 -0.0068595774 -0.0070809257 -0.0048977674 -395.18988 0 Loop time of 0.68062 on 1 procs for 725 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 = -395.189394986 -395.189876639 -395.189876639 Force two-norm initial, final = 0.217935 1.36496e-05 Force max component initial, final = 0.179415 8.50367e-06 Final line search alpha, max atom move = 1 8.50367e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59736 | 0.59736 | 0.59736 | 0.0 | 87.77 Neigh | 0.0073783 | 0.0073783 | 0.0073783 | 0.0 | 1.08 Comm | 0.018799 | 0.018799 | 0.018799 | 0.0 | 2.76 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.09 Other | | 0.05629 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1818231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818231 -395.23309 -395.23309 -136.66156 -89.185162 -50.725394 -270.07412 -395.23309 0 1818300 -395.23398 -395.23398 0.66574735 0.90745455 -0.80217461 1.8919621 -395.23398 0 1818400 -395.234 -395.234 -1.2807215 -1.3656695 -0.81558676 -1.6609083 -395.234 0 1818500 -395.234 -395.234 -0.65108307 -0.63592203 -1.0686363 -0.24869089 -395.234 0 1818600 -395.234 -395.234 -0.10756877 -0.34335232 -0.022942026 0.043588029 -395.234 0 1818700 -395.234 -395.234 -0.099232108 -0.24246802 -0.0049812824 -0.05024702 -395.234 0 1818800 -395.234 -395.234 -0.19723527 -0.17478338 -0.27878181 -0.13814062 -395.234 0 1818900 -395.234 -395.234 -0.14212037 -0.20632751 -0.10205142 -0.11798218 -395.234 0 1819000 -395.234 -395.234 -0.0069150815 -0.052253275 -0.016130069 0.0476381 -395.234 0 1819100 -395.234 -395.234 0.0094836716 0.017245406 0.003591219 0.0076143895 -395.234 0 1819200 -395.234 -395.234 0.0034560527 -0.0007760111 0.0085563775 0.0025877916 -395.234 0 1819300 -395.234 -395.234 0.0003624034 0.00040275729 0.00032343106 0.00036102185 -395.234 0 1819400 -395.234 -395.234 1.5011148e-07 6.2498443e-07 2.1108176e-07 -3.8573177e-07 -395.234 0 1819483 -395.234 -395.234 -2.0425618e-09 -3.5932442e-09 -5.6448467e-10 -1.9699564e-09 -395.234 0 Loop time of 1.18529 on 1 procs for 1252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.233086975 -395.234002781 -395.234002781 Force two-norm initial, final = 0.357353 8.76321e-12 Force max component initial, final = 0.324362 4.31469e-12 Final line search alpha, max atom move = 1 4.31469e-12 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 86.63 Neigh | 0.027524 | 0.027524 | 0.027524 | 0.0 | 2.32 Comm | 0.032756 | 0.032756 | 0.032756 | 0.0 | 2.76 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.10 Other | | 0.09676 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1819483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819483 -395.20254 -395.20254 68.864111 -6.5332471 23.101678 190.0239 -395.20254 0 1819500 -395.20311 -395.20311 -66.171464 -42.25089 -48.240448 -108.02306 -395.20311 0 1819600 -395.20317 -395.20317 -2.3214197 -3.3937467 -1.6546588 -1.9158536 -395.20317 0 1819700 -395.20317 -395.20317 0.057130363 -0.10723482 0.20479986 0.07382605 -395.20317 0 1819800 -395.20317 -395.20317 0.040118147 0.10284401 -0.024244617 0.041755046 -395.20317 0 1819895 -395.20317 -395.20317 -0.027031771 -0.019501012 -0.029534817 -0.032059485 -395.20317 0 Loop time of 0.413693 on 1 procs for 412 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 = -395.202543034 -395.203171408 -395.203171408 Force two-norm initial, final = 0.24227 6.11119e-05 Force max component initial, final = 0.22818 3.8494e-05 Final line search alpha, max atom move = 1 3.8494e-05 Iterations, force evaluations = 412 824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34656 | 0.34656 | 0.34656 | 0.0 | 83.77 Neigh | 0.02169 | 0.02169 | 0.02169 | 0.0 | 5.24 Comm | 0.01185 | 0.01185 | 0.01185 | 0.0 | 2.86 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.02 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.10 Other | | 0.03312 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 54 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 : 1819895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819895 -395.15964 -395.15964 100.47298 42.272301 -15.598999 274.74564 -395.15964 0 1819900 -395.16018 -395.16018 -35.406408 -195.45312 -321.28349 410.5174 -395.16018 0 1820000 -395.16086 -395.16086 -1.1602723 -0.94619521 -3.0386369 0.50401524 -395.16086 0 1820100 -395.16087 -395.16087 2.7981381 1.9598589 5.8591864 0.57536888 -395.16087 0 1820200 -395.16087 -395.16087 0.11364108 0.17765718 -0.11316852 0.27643458 -395.16087 0 1820300 -395.16087 -395.16087 -0.0083339555 -0.0086642195 -0.0066809578 -0.0096566892 -395.16087 0 1820400 -395.16087 -395.16087 0.00014476908 0.00014761115 0.0002486215 3.8074579e-05 -395.16087 0 1820500 -395.16087 -395.16087 7.5566619e-07 5.5714445e-06 2.4104846e-06 -5.7149305e-06 -395.16087 0 1820600 -395.16087 -395.16087 2.7850572e-07 2.6915323e-07 2.9913301e-07 2.6723091e-07 -395.16087 0 1820700 -395.16087 -395.16087 -1.0927504e-08 -1.4726179e-08 8.7026296e-09 -2.6758964e-08 -395.16087 0 1820800 -395.16087 -395.16087 -2.3282812e-09 -2.0968159e-09 -6.4476578e-10 -4.2432619e-09 -395.16087 0 1820816 -395.16087 -395.16087 2.0536838e-08 1.8296512e-08 2.2430476e-08 2.0883526e-08 -395.16087 0 Loop time of 0.894752 on 1 procs for 921 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159635817 -395.160871125 -395.160871125 Force two-norm initial, final = 0.348905 4.29398e-11 Force max component initial, final = 0.329945 2.69438e-11 Final line search alpha, max atom move = 1 2.69438e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76928 | 0.76928 | 0.76928 | 0.0 | 85.98 Neigh | 0.026389 | 0.026389 | 0.026389 | 0.0 | 2.95 Comm | 0.024653 | 0.024653 | 0.024653 | 0.0 | 2.76 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.10 Other | | 0.07337 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 70 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 : 1820816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820816 -395.11339 -395.11339 125.96986 93.455774 -48.760592 333.21439 -395.11339 0 1820900 -395.11504 -395.11504 -14.115706 4.3805583 -14.924879 -31.802798 -395.11504 0 1821000 -395.11506 -395.11506 0.027663634 0.095830533 -0.0046807329 -0.0081588975 -395.11506 0 1821100 -395.11506 -395.11506 0.085881291 -0.10317297 0.080478951 0.28033789 -395.11506 0 1821200 -395.11506 -395.11506 0.095467736 0.082892415 -0.12446446 0.32797525 -395.11506 0 1821300 -395.11506 -395.11506 0.053827367 0.089051575 -0.0022739165 0.074704442 -395.11506 0 1821400 -395.11506 -395.11506 0.011755735 0.026260705 0.022672678 -0.013666179 -395.11506 0 1821500 -395.11506 -395.11506 0.010592251 0.022662499 0.022640453 -0.013526199 -395.11506 0 1821600 -395.11506 -395.11506 0.0014378368 0.0014397538 -0.0014942641 0.0043680206 -395.11506 0 1821700 -395.11506 -395.11506 0.0014127412 0.00092870236 0.0010031895 0.0023063318 -395.11506 0 1821800 -395.11506 -395.11506 0.0012303209 0.0021181295 0.0010578239 0.00051500938 -395.11506 0 1821900 -395.11506 -395.11506 -0.00013815369 -0.00019301633 0.00038530618 -0.00060675091 -395.11506 0 1822000 -395.11506 -395.11506 2.0503084e-06 -5.3632515e-06 -1.1476363e-06 1.2661813e-05 -395.11506 0 1822100 -395.11506 -395.11506 1.4810962e-08 2.820929e-08 1.7418656e-08 -1.1950604e-09 -395.11506 0 1822200 -395.11506 -395.11506 -1.9223623e-08 -1.1485093e-08 -5.2950134e-08 6.7643599e-09 -395.11506 0 1822214 -395.11506 -395.11506 -8.4325412e-09 -2.0575696e-08 -1.1114197e-09 -3.6105079e-09 -395.11506 0 Loop time of 1.37942 on 1 procs for 1398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113385889 -395.11505903 -395.11505903 Force two-norm initial, final = 0.434753 2.67942e-11 Force max component initial, final = 0.400224 2.47168e-11 Final line search alpha, max atom move = 1 2.47168e-11 Iterations, force evaluations = 1398 2796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1863 | 1.1863 | 1.1863 | 0.0 | 86.00 Neigh | 0.039745 | 0.039745 | 0.039745 | 0.0 | 2.88 Comm | 0.038052 | 0.038052 | 0.038052 | 0.0 | 2.76 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.02 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.10 Other | | 0.1137 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 88 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 : 1822214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822214 -395.06784 -395.06784 75.891943 59.518652 -77.569994 245.72717 -395.06784 0 1822300 -395.06865 -395.06865 0.62854422 0.97554449 0.18319868 0.72688947 -395.06865 0 1822400 -395.06867 -395.06867 -0.026614879 0.065210235 0.10869368 -0.25374855 -395.06867 0 1822500 -395.06867 -395.06867 0.085480365 0.07782111 0.12493553 0.053684458 -395.06867 0 1822600 -395.06867 -395.06867 -0.021919644 -0.071997294 0.097407202 -0.09116884 -395.06867 0 1822700 -395.06867 -395.06867 -0.0066154573 -0.0015085127 -0.016398541 -0.0019393184 -395.06867 0 1822800 -395.06867 -395.06867 0.0048093923 -0.0012548896 0.012604268 0.0030787986 -395.06867 0 1822900 -395.06867 -395.06867 -0.0041155388 -0.011406067 0.0026465667 -0.0035871161 -395.06867 0 1823000 -395.06867 -395.06867 0.000117783 0.0028957365 0.0014074347 -0.0039498221 -395.06867 0 1823100 -395.06867 -395.06867 -1.1394107e-05 2.6013799e-06 -1.7865948e-05 -1.8917753e-05 -395.06867 0 1823200 -395.06867 -395.06867 -3.7742267e-08 -3.092414e-06 1.1654614e-06 1.8137258e-06 -395.06867 0 1823298 -395.06867 -395.06867 1.1694404e-09 -1.5442482e-10 4.1451803e-09 -4.824342e-10 -395.06867 0 Loop time of 1.06162 on 1 procs for 1084 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067841187 -395.068666655 -395.068666655 Force two-norm initial, final = 0.327174 2.32517e-11 Force max component initial, final = 0.295201 5.47357e-12 Final line search alpha, max atom move = 1 5.47357e-12 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92538 | 0.92538 | 0.92538 | 0.0 | 87.17 Neigh | 0.017618 | 0.017618 | 0.017618 | 0.0 | 1.66 Comm | 0.028365 | 0.028365 | 0.028365 | 0.0 | 2.67 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.02 Modify | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.10 Other | | 0.08903 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1823298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823298 -395.02249 -395.02249 40.360955 26.293312 -90.211272 185.00082 -395.02249 0 1823300 -395.02253 -395.02253 -5.0174406 1.6055658 3.014669 -19.672557 -395.02253 0 1823400 -395.02289 -395.02289 0.45491311 1.0688681 -0.072130146 0.36800137 -395.02289 0 1823500 -395.0229 -395.0229 0.19372213 0.16783178 0.083277315 0.33005729 -395.0229 0 1823600 -395.0229 -395.0229 0.32018249 0.49971659 0.2364043 0.22442657 -395.0229 0 1823700 -395.0229 -395.0229 -0.039287213 -0.065516763 -0.010772261 -0.041572615 -395.0229 0 1823800 -395.0229 -395.0229 -0.011548538 -0.01218814 -0.021484511 -0.00097296418 -395.0229 0 1823900 -395.0229 -395.0229 -0.049239649 -0.06105101 -0.087201674 0.00053373557 -395.0229 0 1824000 -395.0229 -395.0229 -0.022325853 -0.03259463 -0.021224699 -0.013158229 -395.0229 0 1824100 -395.0229 -395.0229 0.00018417698 0.00012472466 -0.00017972382 0.0006075301 -395.0229 0 1824200 -395.0229 -395.0229 1.3760761e-06 3.6942976e-06 -1.2094991e-05 1.2528922e-05 -395.0229 0 1824300 -395.0229 -395.0229 8.4721041e-08 7.5286615e-07 -1.1656197e-06 6.6691665e-07 -395.0229 0 1824400 -395.0229 -395.0229 1.7202341e-08 -4.3608013e-08 6.3313441e-08 3.1901595e-08 -395.0229 0 1824500 -395.0229 -395.0229 -4.8598494e-09 -5.8665568e-09 -4.3855199e-09 -4.3274715e-09 -395.0229 0 1824600 -395.0229 -395.0229 2.5372162e-10 1.5770775e-11 -2.3724423e-09 3.1178363e-09 -395.0229 0 1824602 -395.0229 -395.0229 -8.4467192e-11 1.8000975e-10 -9.4935693e-10 5.159456e-10 -395.0229 0 Loop time of 1.29796 on 1 procs for 1304 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 = -395.022486225 -395.022895261 -395.022895261 Force two-norm initial, final = 0.254576 1.71591e-12 Force max component initial, final = 0.222274 1.14091e-12 Final line search alpha, max atom move = 1 1.14091e-12 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1231 | 1.1231 | 1.1231 | 0.0 | 86.53 Neigh | 0.029641 | 0.029641 | 0.029641 | 0.0 | 2.28 Comm | 0.035115 | 0.035115 | 0.035115 | 0.0 | 2.71 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0012951 | 0.0012951 | 0.0012951 | 0.0 | 0.10 Other | | 0.1086 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1824602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824602 -394.98114 -394.98114 30.480223 8.1437679 -80.040571 163.33747 -394.98114 0 1824700 -394.9814 -394.9814 -0.78712786 -0.25840461 -2.7694421 0.66646307 -394.9814 0 1824800 -394.9814 -394.9814 -0.86712826 -0.50579329 -1.1751974 -0.92039411 -394.9814 0 1824900 -394.9814 -394.9814 -0.10472169 -0.079610487 -0.4048479 0.17029333 -394.9814 0 1825000 -394.9814 -394.9814 0.10220011 0.37651166 0.45187357 -0.52178489 -394.9814 0 1825100 -394.9814 -394.9814 0.00095628423 0.0022147149 -0.0052911754 0.0059453132 -394.9814 0 1825200 -394.9814 -394.9814 -0.00015994934 0.00031485722 0.00053580759 -0.0013305128 -394.9814 0 1825300 -394.9814 -394.9814 0.00045101584 0.00055180718 0.00010891216 0.00069232816 -394.9814 0 1825389 -394.9814 -394.9814 -3.8658428e-08 1.4732498e-07 -1.8604262e-07 -7.7257649e-08 -394.9814 0 Loop time of 0.765459 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 = linesearch alpha is zero Energy initial, next-to-last, final = -394.981137514 -394.981401607 -394.981401607 Force two-norm initial, final = 0.221858 1.70523e-09 Force max component initial, final = 0.19626 3.83594e-10 Final line search alpha, max atom move = 0.5 1.91797e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66503 | 0.66503 | 0.66503 | 0.0 | 86.88 Neigh | 0.015985 | 0.015985 | 0.015985 | 0.0 | 2.09 Comm | 0.020851 | 0.020851 | 0.020851 | 0.0 | 2.72 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00075102 | 0.00075102 | 0.00075102 | 0.0 | 0.10 Other | | 0.06271 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1825389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1825389 -394.9486 -394.9486 44.443151 10.787979 -40.889921 163.43139 -394.9486 0 1825400 -394.94874 -394.94874 37.665076 107.09344 -22.561264 28.463053 -394.94874 0 1825500 -394.94881 -394.94881 -0.068881472 -0.25180806 0.3160727 -0.27090905 -394.94881 0 1825600 -394.94881 -394.94881 0.40123789 0.42436681 0.37747525 0.40187161 -394.94881 0 1825700 -394.94881 -394.94881 -0.047014367 -0.057926042 -0.020869853 -0.062247208 -394.94881 0 1825800 -394.94881 -394.94881 0.022482206 0.043692183 -0.0017597797 0.025514216 -394.94881 0 1825900 -394.94881 -394.94881 0.00314483 0.0032965153 0.0027661348 0.0033718399 -394.94881 0 1826000 -394.94881 -394.94881 0.0050513488 -0.0062362664 0.013110819 0.0082794941 -394.94881 0 1826100 -394.94881 -394.94881 -0.00027912293 -0.00013916202 -0.00021697535 -0.00048123142 -394.94881 0 1826200 -394.94881 -394.94881 4.1361895e-05 0.00070622966 -0.00015443145 -0.00042771253 -394.94881 0 1826300 -394.94881 -394.94881 1.2622576e-07 4.4191256e-07 3.4086028e-07 -4.0409555e-07 -394.94881 0 1826400 -394.94881 -394.94881 2.865993e-07 2.5282713e-07 3.4679265e-07 2.6017812e-07 -394.94881 0 1826500 -394.94881 -394.94881 7.0272004e-10 3.999779e-11 4.0251369e-09 -1.9569746e-09 -394.94881 0 1826600 -394.94881 -394.94881 1.2228414e-09 1.45152e-09 4.1770545e-09 -1.9600502e-09 -394.94881 0 1826647 -394.94881 -394.94881 8.343211e-10 7.8278507e-10 7.5535738e-10 9.6482086e-10 -394.94881 0 Loop time of 1.20171 on 1 procs for 1258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.948596077 -394.948812606 -394.948812606 Force two-norm initial, final = 0.204894 2.4442e-12 Force max component initial, final = 0.196385 1.15924e-12 Final line search alpha, max atom move = 1 1.15924e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0498 | 1.0498 | 1.0498 | 0.0 | 87.36 Neigh | 0.015438 | 0.015438 | 0.015438 | 0.0 | 1.28 Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 2.72 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0012546 | 0.0012546 | 0.0012546 | 0.0 | 0.10 Other | | 0.1023 | | | 8.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1826647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826647 -394.92891 -394.92891 62.186131 21.713045 3.6957228 161.14963 -394.92891 0 1826700 -394.92907 -394.92907 -0.75543111 -0.9024365 -1.4258367 0.061979903 -394.92907 0 1826800 -394.92908 -394.92908 0.90263165 0.51902255 3.2113802 -1.0225078 -394.92908 0 1826900 -394.92908 -394.92908 -0.044454707 -0.21332383 -0.20949676 0.28945647 -394.92908 0 1827000 -394.92908 -394.92908 -0.33240948 -0.44249765 -0.20203918 -0.3526916 -394.92908 0 1827041 -394.92908 -394.92908 -0.0079253831 -0.0090080344 -0.0063505748 -0.0084175401 -394.92908 0 Loop time of 0.398838 on 1 procs for 394 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.928910037 -394.929081357 -394.929081357 Force two-norm initial, final = 0.196659 1.95239e-05 Force max component initial, final = 0.193659 1.08264e-05 Final line search alpha, max atom move = 1 1.08264e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3321 | 0.3321 | 0.3321 | 0.0 | 83.27 Neigh | 0.021678 | 0.021678 | 0.021678 | 0.0 | 5.44 Comm | 0.011694 | 0.011694 | 0.011694 | 0.0 | 2.93 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.02 Modify | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.11 Other | | 0.03286 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1827041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827041 -394.92388 -394.92388 69.93253 24.230057 45.281396 140.28614 -394.92388 0 1827100 -394.92398 -394.92398 -3.3526249 -3.7804683 -2.4441193 -3.8332871 -394.92398 0 1827200 -394.92398 -394.92398 1.1152871 0.47905867 1.2361768 1.6306258 -394.92398 0 1827300 -394.92398 -394.92398 -0.049916519 -0.11184039 -0.028615362 -0.0092938024 -394.92398 0 1827400 -394.92398 -394.92398 0.00071625788 0.0056714683 -0.00012827963 -0.003394415 -394.92398 0 1827500 -394.92398 -394.92398 3.7484226e-05 -2.6709249e-05 9.5917006e-06 0.00012957023 -394.92398 0 1827600 -394.92398 -394.92398 -5.6884857e-06 -4.9601503e-05 2.2025959e-05 1.0510087e-05 -394.92398 0 1827700 -394.92398 -394.92398 -7.4721445e-06 -5.0329425e-06 -9.2074674e-06 -8.1760237e-06 -394.92398 0 1827800 -394.92398 -394.92398 -1.1764576e-08 -1.1552151e-08 -1.0050276e-08 -1.3691299e-08 -394.92398 0 1827900 -394.92398 -394.92398 -1.3821108e-08 -1.6302402e-08 -9.4946181e-09 -1.5666304e-08 -394.92398 0 1827930 -394.92398 -394.92398 8.5766373e-09 1.0071113e-08 7.1089464e-09 8.5498525e-09 -394.92398 0 Loop time of 0.81728 on 1 procs for 889 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.923878424 -394.923984508 -394.923984508 Force two-norm initial, final = 0.180264 1.81221e-11 Force max component initial, final = 0.168605 1.21057e-11 Final line search alpha, max atom move = 1 1.21057e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70569 | 0.70569 | 0.70569 | 0.0 | 86.35 Neigh | 0.022976 | 0.022976 | 0.022976 | 0.0 | 2.81 Comm | 0.022372 | 0.022372 | 0.022372 | 0.0 | 2.74 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.10 Other | | 0.06529 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1827930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827930 -394.93254 -394.93254 63.405429 9.4059671 84.399169 96.411152 -394.93254 0 1828000 -394.9326 -394.9326 6.1140369 3.8650073 9.1875811 5.2895222 -394.9326 0 1828100 -394.9326 -394.9326 0.014888375 -0.24950195 0.11587877 0.17828831 -394.9326 0 1828200 -394.9326 -394.9326 -0.19489292 0.074384035 -0.57612623 -0.082936556 -394.9326 0 1828300 -394.9326 -394.9326 0.061344045 0.023356515 0.26636365 -0.10568803 -394.9326 0 1828400 -394.9326 -394.9326 0.033502363 -0.013772928 0.057608073 0.056671945 -394.9326 0 1828500 -394.9326 -394.9326 0.018273266 0.028948162 0.031900979 -0.0060293439 -394.9326 0 1828600 -394.9326 -394.9326 0.021193965 0.047173928 0.010323782 0.0060841855 -394.9326 0 1828700 -394.9326 -394.9326 0.0038826035 0.0061173981 0.0016999055 0.0038305069 -394.9326 0 1828800 -394.9326 -394.9326 0.023186739 0.014732349 0.038727347 0.016100521 -394.9326 0 1828900 -394.9326 -394.9326 0.0052243308 0.0049590739 0.0058779246 0.004835994 -394.9326 0 1829000 -394.9326 -394.9326 0.00025014309 -0.007767956 0.0063799837 0.0021384015 -394.9326 0 1829100 -394.9326 -394.9326 -0.0004743713 -0.0010710169 -0.00076750125 0.00041540428 -394.9326 0 1829200 -394.9326 -394.9326 -2.2264393e-06 1.1087053e-05 -6.6401862e-06 -1.1126185e-05 -394.9326 0 1829300 -394.9326 -394.9326 -2.4277889e-08 -1.5185694e-07 -1.1848855e-07 1.9751183e-07 -394.9326 0 1829400 -394.9326 -394.9326 -4.6865409e-08 -4.0494954e-08 -7.6623143e-08 -2.3478131e-08 -394.9326 0 1829500 -394.9326 -394.9326 -1.1475971e-08 -1.3154161e-08 -1.5768722e-08 -5.5050313e-09 -394.9326 0 1829595 -394.9326 -394.9326 -1.2048111e-08 -1.3357971e-08 -7.8731778e-09 -1.4913185e-08 -394.9326 0 Loop time of 1.52316 on 1 procs for 1665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.932537517 -394.932598096 -394.932598096 Force two-norm initial, final = 0.155551 2.67566e-11 Force max component initial, final = 0.115886 1.79257e-11 Final line search alpha, max atom move = 1 1.79257e-11 Iterations, force evaluations = 1665 3330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3494 | 1.3494 | 1.3494 | 0.0 | 88.59 Neigh | 0.0073135 | 0.0073135 | 0.0073135 | 0.0 | 0.48 Comm | 0.040053 | 0.040053 | 0.040053 | 0.0 | 2.63 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.02 Modify | 0.0015135 | 0.0015135 | 0.0015135 | 0.0 | 0.10 Other | | 0.1245 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1829595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829595 -394.95173 -394.95173 42.025397 -20.172563 111.19515 35.053603 -394.95173 0 1829600 -394.95176 -394.95176 64.515347 -7.6661945 144.81103 56.401209 -394.95176 0 1829700 -394.95182 -394.95182 -0.22731506 0.48060406 -0.48992616 -0.67262308 -394.95182 0 1829800 -394.95182 -394.95182 0.67198121 0.41896384 0.79592986 0.80104992 -394.95182 0 1829900 -394.95182 -394.95182 -0.27883929 -0.50706124 -0.23357814 -0.095878482 -394.95182 0 1830000 -394.95182 -394.95182 -0.38308345 -0.45672967 0.0174144 -0.70993508 -394.95182 0 1830100 -394.95182 -394.95182 -0.058436258 -0.062032561 -0.13676213 0.02348592 -394.95182 0 1830200 -394.95182 -394.95182 -0.038186219 -0.077931358 -0.036207683 -0.00041961727 -394.95182 0 1830300 -394.95182 -394.95182 0.029256698 0.033878278 0.035976906 0.017914909 -394.95182 0 1830315 -394.95182 -394.95182 0.098318356 0.058951327 0.15073229 0.085271447 -394.95182 0 Loop time of 0.674605 on 1 procs for 720 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 = -394.95173125 -394.95181652 -394.95181652 Force two-norm initial, final = 0.145253 0.000220358 Force max component initial, final = 0.133667 0.000181177 Final line search alpha, max atom move = 1 0.000181177 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59841 | 0.59841 | 0.59841 | 0.0 | 88.71 Neigh | 0.0022113 | 0.0022113 | 0.0022113 | 0.0 | 0.33 Comm | 0.017598 | 0.017598 | 0.017598 | 0.0 | 2.61 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.02 Modify | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.10 Other | | 0.05558 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1830315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830315 -394.97762 -394.97762 3.8949175 -54.678702 109.25839 -42.89494 -394.97762 0 1830400 -394.97786 -394.97786 2.4086774 4.9696212 0.25806585 1.998345 -394.97786 0 1830500 -394.97787 -394.97787 0.84400351 -0.10000691 0.8633245 1.7686929 -394.97787 0 1830600 -394.97787 -394.97787 1.039924 1.2754925 0.95023454 0.89404486 -394.97787 0 1830700 -394.97787 -394.97787 -0.015540833 -0.0076036036 0.0187658 -0.057784694 -394.97787 0 1830769 -394.97787 -394.97787 0.070200057 0.065342237 0.071493385 0.073764548 -394.97787 0 Loop time of 0.440399 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 = -394.977621245 -394.977870811 -394.977870811 Force two-norm initial, final = 0.162538 0.000170803 Force max component initial, final = 0.131344 8.86798e-05 Final line search alpha, max atom move = 1 8.86798e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3849 | 0.3849 | 0.3849 | 0.0 | 87.40 Neigh | 0.0073493 | 0.0073493 | 0.0073493 | 0.0 | 1.67 Comm | 0.011654 | 0.011654 | 0.011654 | 0.0 | 2.65 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.11 Other | | 0.03595 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1830769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830769 -395.00712 -395.00712 -48.188298 -85.774151 84.925233 -143.71598 -395.00712 0 1830800 -395.00781 -395.00781 25.009619 28.665073 13.914096 32.449687 -395.00781 0 1830900 -395.00785 -395.00785 -1.1040966 -1.9690859 1.3913147 -2.7345187 -395.00785 0 1831000 -395.00786 -395.00786 0.21780688 0.33930416 -0.041101362 0.35521783 -395.00786 0 1831100 -395.00786 -395.00786 0.18925208 0.30596056 0.2510146 0.010781068 -395.00786 0 1831200 -395.00786 -395.00786 -0.041799603 -0.050210692 -0.059690128 -0.015497988 -395.00786 0 1831300 -395.00786 -395.00786 -0.0015576902 -0.0016534366 -0.0018340587 -0.0011855753 -395.00786 0 1831400 -395.00786 -395.00786 -0.00075685754 -0.00042793314 -0.001097256 -0.00074538347 -395.00786 0 1831500 -395.00786 -395.00786 4.3460214e-05 4.6168636e-05 4.537744e-05 3.8834566e-05 -395.00786 0 1831600 -395.00786 -395.00786 -7.5148849e-09 -4.0791457e-09 -9.1815983e-09 -9.2839107e-09 -395.00786 0 1831700 -395.00786 -395.00786 5.4971794e-10 1.6801718e-09 -9.1668172e-10 8.8566371e-10 -395.00786 0 1831701 -395.00786 -395.00786 -3.6460971e-09 -2.0358356e-09 -3.9899103e-09 -4.9125453e-09 -395.00786 0 Loop time of 0.927693 on 1 procs for 932 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 = -395.007115411 -395.007856057 -395.007856057 Force two-norm initial, final = 0.236812 8.32954e-12 Force max component initial, final = 0.172761 5.90582e-12 Final line search alpha, max atom move = 1 5.90582e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80242 | 0.80242 | 0.80242 | 0.0 | 86.50 Neigh | 0.021662 | 0.021662 | 0.021662 | 0.0 | 2.34 Comm | 0.024982 | 0.024982 | 0.024982 | 0.0 | 2.69 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.03 Modify | 0.00092626 | 0.00092626 | 0.00092626 | 0.0 | 0.10 Other | | 0.07747 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1831701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831701 -395.03966 -395.03966 -114.50947 -113.70398 42.365139 -272.18957 -395.03966 0 1831800 -395.04148 -395.04148 -5.3836379 1.87991 -18.812388 0.7815641 -395.04148 0 1831900 -395.04149 -395.04149 0.83607057 1.5610793 0.60119602 0.3459364 -395.04149 0 1832000 -395.04149 -395.04149 0.28905057 0.14725754 0.48669007 0.23320409 -395.04149 0 1832100 -395.04149 -395.04149 0.029238752 0.040569148 0.013460342 0.033686765 -395.04149 0 1832200 -395.04149 -395.04149 0.012210385 0.009534949 0.092497394 -0.065401188 -395.04149 0 1832300 -395.04149 -395.04149 0.016630645 0.030357154 0.0041963989 0.015338382 -395.04149 0 1832400 -395.04149 -395.04149 0.0038051851 0.0035367893 0.0048286008 0.0030501652 -395.04149 0 1832500 -395.04149 -395.04149 -3.1349793e-07 3.2417598e-06 -4.6445834e-07 -3.7177952e-06 -395.04149 0 1832600 -395.04149 -395.04149 3.2150862e-07 -3.9887072e-08 5.2975763e-07 4.7465531e-07 -395.04149 0 1832697 -395.04149 -395.04149 9.0180186e-09 8.1362776e-09 8.1156489e-09 1.0802129e-08 -395.04149 0 Loop time of 0.990934 on 1 procs for 996 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 = -395.039662477 -395.041492714 -395.041492714 Force two-norm initial, final = 0.373765 2.10028e-11 Force max component initial, final = 0.327152 1.29849e-11 Final line search alpha, max atom move = 1 1.29849e-11 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85758 | 0.85758 | 0.85758 | 0.0 | 86.54 Neigh | 0.023422 | 0.023422 | 0.023422 | 0.0 | 2.36 Comm | 0.026863 | 0.026863 | 0.026863 | 0.0 | 2.71 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.10 Other | | 0.08192 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1832697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832697 -395.07463 -395.07463 -108.08657 -57.117302 -4.8066289 -262.33577 -395.07463 0 1832700 -395.07471 -395.07471 83.349783 44.713847 7.7191861 197.61632 -395.07471 0 1832800 -395.07598 -395.07598 -0.91200775 -2.2220185 -2.9316865 2.4176817 -395.07598 0 1832900 -395.07599 -395.07599 -1.5469598 -0.15094725 -1.2184013 -3.2715308 -395.07599 0 1833000 -395.07599 -395.07599 -0.38864481 -0.098869866 -0.34151632 -0.72554824 -395.07599 0 1833100 -395.07599 -395.07599 -0.0082799238 -0.10024171 -0.087730047 0.16313198 -395.07599 0 1833200 -395.07599 -395.07599 0.04553609 -0.089058231 -0.017739955 0.24340646 -395.07599 0 1833300 -395.07599 -395.07599 -0.013362928 -0.029891898 0.018041803 -0.028238689 -395.07599 0 1833400 -395.07599 -395.07599 -0.00094043728 0.0036430844 -0.0099225423 0.003458146 -395.07599 0 1833500 -395.07599 -395.07599 9.3149503e-05 -0.00075554641 -8.7172933e-05 0.0011221679 -395.07599 0 1833600 -395.07599 -395.07599 0.00052757269 0.00050919837 0.00065568147 0.00041783821 -395.07599 0 1833700 -395.07599 -395.07599 -7.7211532e-05 -8.8293427e-05 -0.00017459074 3.1249574e-05 -395.07599 0 1833800 -395.07599 -395.07599 1.2337213e-05 -1.6118191e-05 3.1187366e-05 2.1942465e-05 -395.07599 0 1833900 -395.07599 -395.07599 -5.2928997e-08 -6.9229254e-08 -2.7994774e-08 -6.1562962e-08 -395.07599 0 1833995 -395.07599 -395.07599 -3.0037782e-09 -3.2172003e-09 -1.8036822e-09 -3.990452e-09 -395.07599 0 Loop time of 1.29859 on 1 procs for 1298 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074627576 -395.075993442 -395.075993442 Force two-norm initial, final = 0.336863 6.62757e-12 Force max component initial, final = 0.315223 4.79542e-12 Final line search alpha, max atom move = 1 4.79542e-12 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1009 | 1.1009 | 1.1009 | 0.0 | 84.78 Neigh | 0.055396 | 0.055396 | 0.055396 | 0.0 | 4.27 Comm | 0.035876 | 0.035876 | 0.035876 | 0.0 | 2.76 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.10 Other | | 0.1048 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 121 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 : 1833995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833995 -395.10299 -395.10299 -74.889039 15.792748 -48.761547 -191.69832 -395.10299 0 1834000 -395.10337 -395.10337 -148.50667 -306.33863 -19.692426 -119.48895 -395.10337 0 1834100 -395.10365 -395.10365 0.84210594 0.062132973 0.60496419 1.8592207 -395.10365 0 1834200 -395.10365 -395.10365 -0.55258938 -0.28154461 -0.12209831 -1.2541252 -395.10365 0 1834300 -395.10365 -395.10365 -0.34346409 -0.66585174 -0.35363131 -0.010909222 -395.10365 0 1834400 -395.10365 -395.10365 -0.069090054 -0.071360036 -0.24164491 0.10573479 -395.10365 0 1834471 -395.10365 -395.10365 0.016257751 -0.0099940251 0.019333693 0.039433585 -395.10365 0 Loop time of 0.494808 on 1 procs for 476 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 = -395.102991211 -395.103651941 -395.103651941 Force two-norm initial, final = 0.247752 7.6251e-05 Force max component initial, final = 0.230293 4.73768e-05 Final line search alpha, max atom move = 1 4.73768e-05 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42182 | 0.42182 | 0.42182 | 0.0 | 85.25 Neigh | 0.017536 | 0.017536 | 0.017536 | 0.0 | 3.54 Comm | 0.01398 | 0.01398 | 0.01398 | 0.0 | 2.83 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.03 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.10 Other | | 0.04086 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 1834471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834471 -395.11982 -395.11982 -30.560423 118.77313 -74.620928 -135.83348 -395.11982 0 1834500 -395.12012 -395.12012 -18.836148 -8.5943351 -17.97354 -29.940568 -395.12012 0 1834600 -395.12016 -395.12016 -1.6716869 0.0071194722 -1.4677275 -3.5544527 -395.12016 0 1834700 -395.12016 -395.12016 -0.092848859 1.0771054 -0.30883021 -1.0468218 -395.12016 0 1834800 -395.12016 -395.12016 -0.037382119 -0.081778459 0.041887872 -0.072255771 -395.12016 0 1834900 -395.12016 -395.12016 -0.0044571715 -0.010117875 -0.0024323668 -0.00082127257 -395.12016 0 1835000 -395.12016 -395.12016 -0.0031063468 -0.0039464671 0.0045919905 -0.0099645637 -395.12016 0 1835100 -395.12016 -395.12016 -0.0085421808 -0.0050554964 -0.012015718 -0.0085553278 -395.12016 0 1835200 -395.12016 -395.12016 -0.00012687501 0.0020750983 -0.0061141849 0.0036584616 -395.12016 0 1835300 -395.12016 -395.12016 5.5010257e-05 7.6695554e-05 5.4900601e-05 3.3434617e-05 -395.12016 0 1835400 -395.12016 -395.12016 -1.3622403e-08 -1.3157309e-08 -7.4419277e-09 -2.0267971e-08 -395.12016 0 1835462 -395.12016 -395.12016 1.1800817e-09 9.3706093e-10 6.1357265e-10 1.9896116e-09 -395.12016 0 Loop time of 0.987648 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 = -395.119815769 -395.120160952 -395.120160952 Force two-norm initial, final = 0.238774 6.26125e-12 Force max component initial, final = 0.163156 2.39008e-12 Final line search alpha, max atom move = 1 2.39008e-12 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85367 | 0.85367 | 0.85367 | 0.0 | 86.43 Neigh | 0.023859 | 0.023859 | 0.023859 | 0.0 | 2.42 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 2.78 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.10 Other | | 0.08146 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 49 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 : 1835462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835462 -395.12462 -395.12462 39.866108 248.18268 -73.079897 -55.504457 -395.12462 0 1835500 -395.12473 -395.12473 7.4620149 1.538698 0.14265599 20.704691 -395.12473 0 1835600 -395.12474 -395.12474 0.25797909 0.25638196 0.29656955 0.22098576 -395.12474 0 1835700 -395.12474 -395.12474 -0.074556538 -0.21038908 -0.074801628 0.06152109 -395.12474 0 1835800 -395.12474 -395.12474 -0.0073509997 0.11484135 -0.087828936 -0.049065412 -395.12474 0 1835900 -395.12474 -395.12474 0.0075743875 0.059856891 -0.086409488 0.049275759 -395.12474 0 1836000 -395.12474 -395.12474 -0.00032103489 -9.9379733e-05 -0.0015152614 0.00065153644 -395.12474 0 1836100 -395.12474 -395.12474 -0.00048055264 -0.00032482478 0.00027702844 -0.0013938616 -395.12474 0 1836200 -395.12474 -395.12474 1.206887e-06 2.5413553e-05 -3.0158307e-05 8.3654145e-06 -395.12474 0 1836300 -395.12474 -395.12474 1.9904076e-08 1.8048676e-08 1.6688586e-08 2.4974965e-08 -395.12474 0 1836350 -395.12474 -395.12474 1.1117014e-09 -2.143147e-09 8.6872849e-10 4.6095228e-09 -395.12474 0 Loop time of 0.879254 on 1 procs for 888 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 = -395.124622185 -395.124735192 -395.124735192 Force two-norm initial, final = 0.318161 7.40045e-12 Force max component initial, final = 0.298079 5.53712e-12 Final line search alpha, max atom move = 1 5.53712e-12 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77207 | 0.77207 | 0.77207 | 0.0 | 87.81 Neigh | 0.0083339 | 0.0083339 | 0.0083339 | 0.0 | 0.95 Comm | 0.023836 | 0.023836 | 0.023836 | 0.0 | 2.71 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.10 Other | | 0.07394 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1836350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836350 -395.1198 -395.1198 61.324007 242.39834 -69.913372 11.487059 -395.1198 0 1836400 -395.11989 -395.11989 -0.085448648 -0.22793701 0.26132932 -0.28973825 -395.11989 0 1836500 -395.11989 -395.11989 -0.04582461 -0.041041631 -0.04831215 -0.048120049 -395.11989 0 1836600 -395.11989 -395.11989 0.019719383 -0.15573635 -0.057541059 0.27243556 -395.11989 0 1836700 -395.11989 -395.11989 0.031791669 0.057231492 -0.01152501 0.049668525 -395.11989 0 1836800 -395.11989 -395.11989 0.011483607 0.019111721 0.015522485 -0.00018338508 -395.11989 0 1836900 -395.11989 -395.11989 0.0084940573 -0.0038742425 0.013349987 0.016006428 -395.11989 0 1837000 -395.11989 -395.11989 0.01836288 0.019938202 0.0083824719 0.026767966 -395.11989 0 1837100 -395.11989 -395.11989 0.00017447625 -0.00069956911 -0.0014863395 0.0027093373 -395.11989 0 1837200 -395.11989 -395.11989 0.0035006862 0.0022572629 0.0040216222 0.0042231734 -395.11989 0 1837300 -395.11989 -395.11989 0.0006684655 0.00084945497 0.00067609609 0.00047984545 -395.11989 0 1837400 -395.11989 -395.11989 0.00035891788 0.00036480931 0.00035103846 0.00036090586 -395.11989 0 1837496 -395.11989 -395.11989 1.5482917e-08 -1.9115798e-07 1.6351677e-05 -1.611407e-05 -395.11989 0 Loop time of 1.08814 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 = -395.119802247 -395.119887776 -395.119887776 Force two-norm initial, final = 0.303751 2.94222e-08 Force max component initial, final = 0.291138 1.96454e-08 Final line search alpha, max atom move = 1 1.96454e-08 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96226 | 0.96226 | 0.96226 | 0.0 | 88.43 Neigh | 0.0055683 | 0.0055683 | 0.0055683 | 0.0 | 0.51 Comm | 0.028649 | 0.028649 | 0.028649 | 0.0 | 2.63 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.10 Other | | 0.09032 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1837496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837496 -395.10895 -395.10895 57.592303 169.71196 -67.721817 70.786769 -395.10895 0 1837500 -395.109 -395.109 -41.738364 4.0805202 -130.87079 1.5751799 -395.109 0 1837600 -395.10918 -395.10918 1.0466584 1.651093 0.8085281 0.68035427 -395.10918 0 1837700 -395.10918 -395.10918 0.28935997 0.32814137 0.23011324 0.3098253 -395.10918 0 1837800 -395.10918 -395.10918 0.012074474 0.10097482 0.27068751 -0.3354389 -395.10918 0 1837900 -395.10918 -395.10918 -0.015938231 0.0030862159 -0.044828767 -0.0060721423 -395.10918 0 1838000 -395.10918 -395.10918 -0.052755687 -0.053644884 -0.077144479 -0.027477698 -395.10918 0 1838100 -395.10918 -395.10918 -0.010560797 -0.01972645 -0.0056660226 -0.0062899193 -395.10918 0 1838200 -395.10918 -395.10918 0.0037413493 0.086484396 -0.042990082 -0.032270266 -395.10918 0 1838300 -395.10918 -395.10918 -0.00012424452 -0.00038633344 -5.7523352e-05 7.112324e-05 -395.10918 0 1838400 -395.10918 -395.10918 -5.9193201e-06 -6.268276e-06 -7.874467e-06 -3.6152172e-06 -395.10918 0 1838500 -395.10918 -395.10918 -3.0781166e-07 4.4212498e-07 -4.3063523e-06 2.9407923e-06 -395.10918 0 1838600 -395.10918 -395.10918 -1.9592729e-07 -5.3727894e-07 1.1071356e-08 -6.1574278e-08 -395.10918 0 1838700 -395.10918 -395.10918 2.8323688e-11 1.0021938e-08 2.9734203e-10 -1.0234309e-08 -395.10918 0 1838796 -395.10918 -395.10918 -4.1636276e-10 -6.3333847e-10 -6.2435778e-10 8.6079632e-12 -395.10918 0 Loop time of 1.18271 on 1 procs for 1300 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 = -395.108949545 -395.109180924 -395.109180924 Force two-norm initial, final = 0.238762 1.35134e-12 Force max component initial, final = 0.203858 7.60691e-13 Final line search alpha, max atom move = 1 7.60691e-13 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 88.11 Neigh | 0.01287 | 0.01287 | 0.01287 | 0.0 | 1.09 Comm | 0.03093 | 0.03093 | 0.03093 | 0.0 | 2.62 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.10 Other | | 0.09542 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 1838796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838796 -395.09336 -395.09336 42.439119 77.63859 -61.674617 111.35338 -395.09336 0 1838800 -395.0934 -395.0934 -36.790693 -37.634471 -112.81429 40.076688 -395.0934 0 1838900 -395.09378 -395.09378 -1.3779238 -3.2944234 -3.6477513 2.8084031 -395.09378 0 1839000 -395.09378 -395.09378 -0.044433612 0.013284615 -0.020025042 -0.12656041 -395.09378 0 1839100 -395.09378 -395.09378 -0.31225217 -0.25851136 -0.24298862 -0.43525653 -395.09378 0 1839200 -395.09378 -395.09378 0.0022154239 0.013121542 -0.0039623229 -0.0025129478 -395.09378 0 1839300 -395.09378 -395.09378 -0.033553649 -0.030638897 -0.042101219 -0.027920831 -395.09378 0 1839400 -395.09378 -395.09378 0.002947865 0.0023623976 0.011046509 -0.0045653112 -395.09378 0 1839500 -395.09378 -395.09378 -0.0048078294 -0.020562785 0.0048047191 0.0013345776 -395.09378 0 1839600 -395.09378 -395.09378 8.5976825e-05 0.00029853755 0.00047089521 -0.00051150229 -395.09378 0 1839700 -395.09378 -395.09378 1.6356472e-08 -2.7771642e-07 4.6604195e-07 -1.3925611e-07 -395.09378 0 1839800 -395.09378 -395.09378 3.7120476e-09 1.3385679e-08 -2.4943749e-09 2.4483853e-10 -395.09378 0 1839900 -395.09378 -395.09378 -8.8302743e-10 -9.4466753e-10 -7.8078011e-10 -9.2363467e-10 -395.09378 0 1839979 -395.09378 -395.09378 5.5543165e-09 4.7404016e-09 6.4945956e-09 5.4279524e-09 -395.09378 0 Loop time of 1.14265 on 1 procs for 1183 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 = -395.093361258 -395.093783155 -395.093783155 Force two-norm initial, final = 0.188617 1.1739e-11 Force max component initial, final = 0.133774 7.80387e-12 Final line search alpha, max atom move = 1 7.80387e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9902 | 0.9902 | 0.9902 | 0.0 | 86.66 Neigh | 0.026748 | 0.026748 | 0.026748 | 0.0 | 2.34 Comm | 0.030885 | 0.030885 | 0.030885 | 0.0 | 2.70 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.02 Modify | 0.0011041 | 0.0011041 | 0.0011041 | 0.0 | 0.10 Other | | 0.09347 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1839979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839979 -395.07057 -395.07057 1.6525599 -54.733477 -56.579081 116.27024 -395.07057 0 1840000 -395.07102 -395.07102 -8.1596212 -10.050295 -4.1939765 -10.234592 -395.07102 0 1840100 -395.07105 -395.07105 -0.36745965 -2.2401188 0.87731031 0.26042951 -395.07105 0 1840200 -395.07105 -395.07105 0.0078225849 0.030616451 0.011419334 -0.01856803 -395.07105 0 1840300 -395.07105 -395.07105 -0.036635905 -0.041766274 -0.013229455 -0.054911985 -395.07105 0 1840400 -395.07105 -395.07105 -0.00059895324 -0.00094406327 0.00023689726 -0.0010896937 -395.07105 0 1840500 -395.07105 -395.07105 -6.4965203e-05 -3.7209179e-05 -6.7099054e-05 -9.0587376e-05 -395.07105 0 1840600 -395.07105 -395.07105 -4.8742448e-05 -4.2804255e-05 9.314764e-06 -0.00011273785 -395.07105 0 1840700 -395.07105 -395.07105 -1.1796604e-06 2.2505744e-06 1.6609497e-06 -7.4505054e-06 -395.07105 0 1840714 -395.07105 -395.07105 1.4232003e-07 1.6207135e-07 1.5922414e-07 1.056646e-07 -395.07105 0 Loop time of 0.725117 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 = -395.070573414 -395.07104884 -395.07104884 Force two-norm initial, final = 0.181514 1.54778e-09 Force max component initial, final = 0.139695 3.36175e-10 Final line search alpha, max atom move = 1 3.36175e-10 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62612 | 0.62612 | 0.62612 | 0.0 | 86.35 Neigh | 0.018162 | 0.018162 | 0.018162 | 0.0 | 2.50 Comm | 0.020134 | 0.020134 | 0.020134 | 0.0 | 2.78 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.10 Other | | 0.05983 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1840714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840714 -395.03691 -395.03691 -53.300636 -212.83438 -58.735319 111.66779 -395.03691 0 1840800 -395.03743 -395.03743 1.877183 2.991268 0.79463833 1.8456427 -395.03743 0 1840900 -395.03743 -395.03743 0.31522584 -0.14148718 0.67265257 0.41451213 -395.03743 0 1841000 -395.03743 -395.03743 0.0072882187 -0.009809493 0.018560364 0.013113785 -395.03743 0 1841100 -395.03743 -395.03743 -0.0029572524 -0.0028846711 -0.0031451222 -0.0028419638 -395.03743 0 1841200 -395.03743 -395.03743 -7.7783587e-05 -3.8459933e-05 -4.7999171e-05 -0.00014689166 -395.03743 0 1841300 -395.03743 -395.03743 -2.7657423e-07 -2.7087345e-06 2.2270832e-06 -3.4807148e-07 -395.03743 0 1841364 -395.03743 -395.03743 -1.8484262e-05 -1.8324242e-05 -1.9990868e-05 -1.7137675e-05 -395.03743 0 Loop time of 0.620804 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 = -395.036909332 -395.037431458 -395.037431458 Force two-norm initial, final = 0.305482 3.85883e-08 Force max component initial, final = 0.255723 2.4017e-08 Final line search alpha, max atom move = 1 2.4017e-08 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54015 | 0.54015 | 0.54015 | 0.0 | 87.01 Neigh | 0.013154 | 0.013154 | 0.013154 | 0.0 | 2.12 Comm | 0.016881 | 0.016881 | 0.016881 | 0.0 | 2.72 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.10 Other | | 0.04988 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1841364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841364 -394.99215 -394.99215 -23.601817 -215.42099 -49.856039 194.47158 -394.99215 0 1841400 -394.99324 -394.99324 24.198069 18.011603 36.704797 17.877805 -394.99324 0 1841500 -394.99329 -394.99329 -0.88193744 -0.82875107 -1.1282173 -0.68884392 -394.99329 0 1841600 -394.99329 -394.99329 -0.67698555 -1.1788631 -1.0280942 0.17600071 -394.99329 0 1841700 -394.99329 -394.99329 -0.45441872 -0.66313305 -0.077652321 -0.62247079 -394.99329 0 1841800 -394.99329 -394.99329 0.18554416 0.079810575 0.1627559 0.314066 -394.99329 0 1841900 -394.99329 -394.99329 0.35332674 0.53288163 0.37921414 0.14788444 -394.99329 0 1842000 -394.99329 -394.99329 0.19274203 0.058680394 0.054105112 0.46544058 -394.99329 0 1842100 -394.99329 -394.99329 -0.022407329 -0.016731803 -0.058582999 0.0080928151 -394.99329 0 1842200 -394.99329 -394.99329 0.033015274 0.079365462 -0.010776512 0.03045687 -394.99329 0 1842300 -394.99329 -394.99329 -0.0057549306 -0.0059281982 -0.0060716296 -0.005264964 -394.99329 0 1842400 -394.99329 -394.99329 0.00053896719 0.00074669676 0.00039414191 0.00047606291 -394.99329 0 1842500 -394.99329 -394.99329 -0.00012422197 -0.00015702111 -0.0001484988 -6.7145987e-05 -394.99329 0 1842600 -394.99329 -394.99329 1.380121e-07 1.5130369e-06 -5.3443513e-06 4.2453507e-06 -394.99329 0 1842700 -394.99329 -394.99329 3.5866155e-09 9.2904354e-08 -1.7197382e-08 -6.4947125e-08 -394.99329 0 1842752 -394.99329 -394.99329 -1.3285032e-08 -2.3410011e-08 4.1872334e-09 -2.0632319e-08 -394.99329 0 Loop time of 1.40256 on 1 procs for 1388 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 = -394.992153903 -394.993294125 -394.993294125 Force two-norm initial, final = 0.367667 3.80979e-11 Force max component initial, final = 0.258818 2.81357e-11 Final line search alpha, max atom move = 1 2.81357e-11 Iterations, force evaluations = 1388 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2257 | 1.2257 | 1.2257 | 0.0 | 87.39 Neigh | 0.020155 | 0.020155 | 0.020155 | 0.0 | 1.44 Comm | 0.037752 | 0.037752 | 0.037752 | 0.0 | 2.69 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.02 Modify | 0.0013988 | 0.0013988 | 0.0013988 | 0.0 | 0.10 Other | | 0.1173 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1842752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842752 -394.94359 -394.94359 83.344326 -72.574467 -23.477427 346.08487 -394.94359 0 1842800 -394.94618 -394.94618 -44.936603 -8.5038499 -65.720905 -60.585055 -394.94618 0 1842900 -394.9463 -394.9463 0.31444285 1.1092981 -0.8034952 0.63752566 -394.9463 0 1843000 -394.94631 -394.94631 -0.35630134 -0.91971707 -0.085040296 -0.064146656 -394.94631 0 1843100 -394.94631 -394.94631 -0.19139567 -0.18306194 -0.18818553 -0.20293953 -394.94631 0 1843200 -394.94631 -394.94631 -0.22781873 0.1433158 -0.57995762 -0.24681437 -394.94631 0 1843300 -394.94631 -394.94631 -0.0059292174 0.000456367 0.020333631 -0.03857765 -394.94631 0 1843400 -394.94631 -394.94631 -0.00067436147 0.0018463158 -0.0081398911 0.0042704909 -394.94631 0 1843500 -394.94631 -394.94631 -7.6976727e-05 -5.1580676e-05 -6.5743462e-05 -0.00011360604 -394.94631 0 1843600 -394.94631 -394.94631 1.3650658e-06 1.2897301e-06 1.0378695e-06 1.7675977e-06 -394.94631 0 1843657 -394.94631 -394.94631 4.0078752e-08 4.4442063e-08 3.3861239e-08 4.1932955e-08 -394.94631 0 Loop time of 0.970598 on 1 procs for 905 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.943593138 -394.946306079 -394.946306079 Force two-norm initial, final = 0.450877 8.95137e-11 Force max component initial, final = 0.415816 5.34179e-11 Final line search alpha, max atom move = 1 5.34179e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8322 | 0.8322 | 0.8322 | 0.0 | 85.74 Neigh | 0.028233 | 0.028233 | 0.028233 | 0.0 | 2.91 Comm | 0.027056 | 0.027056 | 0.027056 | 0.0 | 2.79 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.02 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.10 Other | | 0.08195 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1843657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843657 -394.89998 -394.89998 110.3449 -9.5561898 -15.503308 356.0942 -394.89998 0 1843700 -394.90245 -394.90245 1.4656 -4.3075078 -1.5729821 10.27729 -394.90245 0 1843800 -394.90255 -394.90255 -3.0920713 -3.9968552 -2.3565119 -2.9228467 -394.90255 0 1843900 -394.90255 -394.90255 0.43876913 -0.32514117 0.51061238 1.1308362 -394.90255 0 1844000 -394.90255 -394.90255 -0.035273422 0.63875555 -0.46311944 -0.28145638 -394.90255 0 1844100 -394.90255 -394.90255 0.28003691 0.45841171 0.24807684 0.13362217 -394.90255 0 1844200 -394.90255 -394.90255 0.0063566699 7.1974108e-05 0.025548854 -0.006550819 -394.90255 0 1844300 -394.90255 -394.90255 0.15727607 0.13711862 0.15256861 0.18214098 -394.90255 0 1844400 -394.90255 -394.90255 0.0012384125 0.0036529848 -0.0024912441 0.0025534967 -394.90255 0 1844500 -394.90255 -394.90255 0.0048947065 0.0039121765 0.0032108384 0.0075611046 -394.90255 0 1844527 -394.90255 -394.90255 0.00020215493 0.00037727567 -4.8180679e-05 0.00027736979 -394.90255 0 Loop time of 0.910433 on 1 procs for 870 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 = -394.899984911 -394.90254674 -394.90254674 Force two-norm initial, final = 0.452828 7.30184e-07 Force max component initial, final = 0.427934 4.53543e-07 Final line search alpha, max atom move = 1 4.53543e-07 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77679 | 0.77679 | 0.77679 | 0.0 | 85.32 Neigh | 0.033196 | 0.033196 | 0.033196 | 0.0 | 3.65 Comm | 0.025173 | 0.025173 | 0.025173 | 0.0 | 2.76 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00090504 | 0.00090504 | 0.00090504 | 0.0 | 0.10 Other | | 0.07419 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1844527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844527 -394.8596 -394.8596 99.957121 -2.2542694 -17.9617 320.08733 -394.8596 0 1844600 -394.86146 -394.86146 -10.426547 -6.3437132 -14.329422 -10.606505 -394.86146 0 1844700 -394.86149 -394.86149 -0.58456836 0.26289729 0.50591632 -2.5225187 -394.86149 0 1844800 -394.86149 -394.86149 0.060780042 -0.10445322 0.1098723 0.17692104 -394.86149 0 1844900 -394.86149 -394.86149 -0.003600527 0.021056996 0.039854132 -0.071712709 -394.86149 0 1845000 -394.86149 -394.86149 0.021279097 0.07473517 -0.011338388 0.00044050804 -394.86149 0 1845100 -394.86149 -394.86149 -0.0035030876 0.02177643 -0.0032859375 -0.028999755 -394.86149 0 1845200 -394.86149 -394.86149 0.0051709154 0.0048585902 0.0020998042 0.0085543518 -394.86149 0 1845280 -394.86149 -394.86149 0.00072386622 -0.0014691943 0.00125913 0.0023816629 -394.86149 0 Loop time of 0.753556 on 1 procs for 753 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 = -394.859601226 -394.861492441 -394.861492441 Force two-norm initial, final = 0.405284 4.55423e-06 Force max component initial, final = 0.384752 2.86253e-06 Final line search alpha, max atom move = 1 2.86253e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64165 | 0.64165 | 0.64165 | 0.0 | 85.15 Neigh | 0.029603 | 0.029603 | 0.029603 | 0.0 | 3.93 Comm | 0.020544 | 0.020544 | 0.020544 | 0.0 | 2.73 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.09 Other | | 0.06092 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1845280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845280 -394.82209 -394.82209 105.9071 15.828853 -16.233731 318.12618 -394.82209 0 1845300 -394.82354 -394.82354 2.9608653 5.0718982 12.504698 -8.694 -394.82354 0 1845400 -394.82373 -394.82373 2.5959299 -9.8191109 9.0818213 8.5250793 -394.82373 0 1845500 -394.82373 -394.82373 -0.83244483 -0.44413762 -1.4743891 -0.5788078 -394.82373 0 1845600 -394.82373 -394.82373 -0.4838374 -0.24241016 -0.60426162 -0.60484042 -394.82373 0 1845700 -394.82373 -394.82373 0.0065925655 0.0020067561 0.0075339592 0.010236981 -394.82373 0 1845800 -394.82373 -394.82373 0.00037208312 0.00021902488 0.0010230226 -0.0001257981 -394.82373 0 1845900 -394.82373 -394.82373 0.00025541443 0.00046472208 0.00021117581 9.0345421e-05 -394.82373 0 1846000 -394.82373 -394.82373 4.7817306e-08 5.1421213e-07 1.1507985e-07 -4.8584006e-07 -394.82373 0 1846089 -394.82373 -394.82373 2.2057738e-08 2.3157056e-08 2.4049886e-08 1.8966271e-08 -394.82373 0 Loop time of 0.807275 on 1 procs for 809 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.822090882 -394.823732078 -394.823732078 Force two-norm initial, final = 0.399892 5.18216e-11 Force max component initial, final = 0.382472 2.89216e-11 Final line search alpha, max atom move = 1 2.89216e-11 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69154 | 0.69154 | 0.69154 | 0.0 | 85.66 Neigh | 0.02766 | 0.02766 | 0.02766 | 0.0 | 3.43 Comm | 0.021878 | 0.021878 | 0.021878 | 0.0 | 2.71 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.09 Other | | 0.06529 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 59 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 : 1846089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846089 -394.78947 -394.78947 117.57061 50.146237 -11.263855 313.82944 -394.78947 0 1846100 -394.79056 -394.79056 17.518966 -123.73786 -16.252603 192.54736 -394.79056 0 1846200 -394.79087 -394.79087 -0.58343796 -0.48658143 -2.3341441 1.0704117 -394.79087 0 1846300 -394.79089 -394.79089 -0.23055616 -0.25732699 -0.30062087 -0.13372062 -394.79089 0 1846400 -394.79089 -394.79089 -0.26458111 -0.30275368 -0.30709059 -0.18389907 -394.79089 0 1846500 -394.79089 -394.79089 0.11385794 0.10005755 0.047049562 0.1944667 -394.79089 0 1846600 -394.79089 -394.79089 -0.0013086389 0.0020221292 0.0002871851 -0.0062352309 -394.79089 0 1846688 -394.79089 -394.79089 -0.00057045706 0.00087590531 -0.0047828442 0.0021955677 -394.79089 0 Loop time of 0.598158 on 1 procs for 599 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 = -394.789467609 -394.790891667 -394.790891667 Force two-norm initial, final = 0.395723 1.1448e-05 Force max component initial, final = 0.377384 5.75311e-06 Final line search alpha, max atom move = 1 5.75311e-06 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50341 | 0.50341 | 0.50341 | 0.0 | 84.16 Neigh | 0.030354 | 0.030354 | 0.030354 | 0.0 | 5.07 Comm | 0.016728 | 0.016728 | 0.016728 | 0.0 | 2.80 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.02 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.10 Other | | 0.04697 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 Neighbor list builds = 76 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 : 1846688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846688 -394.76343 -394.76343 121.97087 82.543614 -5.7250711 289.09406 -394.76343 0 1846700 -394.76431 -394.76431 -53.46927 -28.176734 -58.308019 -73.923057 -394.76431 0 1846800 -394.76453 -394.76453 -1.6193815 -5.195228 -0.68121362 1.0182972 -394.76453 0 1846900 -394.76453 -394.76453 0.46792655 0.62597472 0.38943745 0.38836747 -394.76453 0 1847000 -394.76453 -394.76453 -0.43272318 -0.45345617 -0.27728758 -0.56742578 -394.76453 0 1847100 -394.76453 -394.76453 -0.028017335 0.013724382 -0.061886094 -0.035890294 -394.76453 0 1847200 -394.76453 -394.76453 -0.00052533202 -0.0075134421 0.012071144 -0.0061336976 -394.76453 0 1847300 -394.76453 -394.76453 1.3071023e-05 0.00018170911 6.2551223e-05 -0.00020504726 -394.76453 0 1847400 -394.76453 -394.76453 -2.3926643e-05 -0.00011254996 5.6195872e-05 -1.5425847e-05 -394.76453 0 1847500 -394.76453 -394.76453 -1.9008242e-08 -2.9895078e-08 -3.7282222e-08 1.0152574e-08 -394.76453 0 1847579 -394.76453 -394.76453 1.7259423e-08 1.5989384e-08 1.5505386e-08 2.02835e-08 -394.76453 0 Loop time of 0.872317 on 1 procs for 891 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 = -394.763432324 -394.764533546 -394.764533546 Force two-norm initial, final = 0.371607 3.62765e-11 Force max component initial, final = 0.347715 2.43957e-11 Final line search alpha, max atom move = 1 2.43957e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74903 | 0.74903 | 0.74903 | 0.0 | 85.87 Neigh | 0.027781 | 0.027781 | 0.027781 | 0.0 | 3.18 Comm | 0.023942 | 0.023942 | 0.023942 | 0.0 | 2.74 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00081205 | 0.00081205 | 0.00081205 | 0.0 | 0.09 Other | | 0.07057 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1847579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847579 -394.7452 -394.7452 113.08113 97.938834 -1.0077176 242.31226 -394.7452 0 1847600 -394.74579 -394.74579 15.455968 16.965209 25.235758 4.1669368 -394.74579 0 1847700 -394.74589 -394.74589 1.0508512 1.7576841 0.094904934 1.2999645 -394.74589 0 1847800 -394.74589 -394.74589 0.2102522 0.77613094 -0.69932882 0.55395447 -394.74589 0 1847900 -394.74589 -394.74589 -0.24213625 -0.77308963 -0.0086444083 0.055325284 -394.74589 0 1848000 -394.74589 -394.74589 0.00034870015 -0.00090441584 0.0018405253 0.00010999104 -394.74589 0 1848100 -394.74589 -394.74589 -1.8107529e-06 -0.00036669917 0.00065960936 -0.00029834244 -394.74589 0 1848200 -394.74589 -394.74589 0.0016520286 0.0011512661 0.0025896128 0.0012152068 -394.74589 0 1848300 -394.74589 -394.74589 0.00015613407 0.00015643459 0.0001566547 0.00015531291 -394.74589 0 1848400 -394.74589 -394.74589 -1.2694639e-07 2.6561442e-06 -4.0647427e-06 1.0277593e-06 -394.74589 0 1848458 -394.74589 -394.74589 -3.7963505e-08 -2.9285856e-08 -4.1612399e-08 -4.2992259e-08 -394.74589 0 Loop time of 0.868031 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.745200604 -394.745887 -394.745887 Force two-norm initial, final = 0.320659 8.61055e-11 Force max component initial, final = 0.291512 5.17212e-11 Final line search alpha, max atom move = 1 5.17212e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74927 | 0.74927 | 0.74927 | 0.0 | 86.32 Neigh | 0.023786 | 0.023786 | 0.023786 | 0.0 | 2.74 Comm | 0.023562 | 0.023562 | 0.023562 | 0.0 | 2.71 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.10 Other | | 0.07039 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 1848458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848458 -394.73528 -394.73528 80.60354 76.654049 -1.0132606 166.16983 -394.73528 0 1848500 -394.73552 -394.73552 5.6201355 16.58194 -0.069127123 0.34759356 -394.73552 0 1848600 -394.73555 -394.73555 -4.8342293 -3.1700301 -5.1757391 -6.1569186 -394.73555 0 1848700 -394.73555 -394.73555 -0.25008627 -0.4690966 -0.023419852 -0.25774236 -394.73555 0 1848800 -394.73555 -394.73555 -0.060316769 -0.1163457 -0.049043909 -0.015560702 -394.73555 0 1848900 -394.73555 -394.73555 -0.014103822 -0.025139707 -0.027342365 0.010170606 -394.73555 0 1849000 -394.73555 -394.73555 -0.014587814 -0.011036285 -0.02506988 -0.0076572781 -394.73555 0 1849037 -394.73555 -394.73555 0.042907889 0.0068882265 0.04151575 0.080319692 -394.73555 0 Loop time of 0.599184 on 1 procs for 579 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.73528105 -394.735546695 -394.735546695 Force two-norm initial, final = 0.222975 0.000113687 Force max component initial, final = 0.199951 9.66473e-05 Final line search alpha, max atom move = 1 9.66473e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5116 | 0.5116 | 0.5116 | 0.0 | 85.38 Neigh | 0.020541 | 0.020541 | 0.020541 | 0.0 | 3.43 Comm | 0.016632 | 0.016632 | 0.016632 | 0.0 | 2.78 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.10 Other | | 0.0497 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 47 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 : 1849037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849037 -394.73334 -394.73334 28.994349 22.868682 -4.0905292 68.204896 -394.73334 0 1849100 -394.73338 -394.73338 -1.025538 -1.297138 1.9727194 -3.7521954 -394.73338 0 1849200 -394.73338 -394.73338 0.48812597 -0.083293427 0.2134906 1.3341807 -394.73338 0 1849300 -394.73338 -394.73338 0.018855568 0.022888758 0.010826213 0.022851732 -394.73338 0 1849400 -394.73338 -394.73338 0.0031657541 0.0019553698 0.0038763414 0.0036655512 -394.73338 0 1849500 -394.73338 -394.73338 1.5920679e-07 -2.3438092e-05 2.5464121e-05 -1.5484089e-06 -394.73338 0 1849600 -394.73338 -394.73338 -3.3641806e-06 -3.1616797e-06 -3.0238264e-06 -3.9070357e-06 -394.73338 0 1849700 -394.73338 -394.73338 6.5305157e-09 6.3228849e-08 -6.2322309e-08 1.8685007e-08 -394.73338 0 1849800 -394.73338 -394.73338 1.5004346e-08 9.2894747e-09 1.3402486e-08 2.2321079e-08 -394.73338 0 1849884 -394.73338 -394.73338 7.4239517e-10 -4.5391832e-10 -4.0660365e-09 6.7471403e-09 -394.73338 0 Loop time of 0.832753 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.733343588 -394.733378517 -394.733378517 Force two-norm initial, final = 0.0875132 1.00516e-11 Force max component initial, final = 0.0820818 8.1197e-12 Final line search alpha, max atom move = 1 8.1197e-12 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73234 | 0.73234 | 0.73234 | 0.0 | 87.94 Neigh | 0.0077324 | 0.0077324 | 0.0077324 | 0.0 | 0.93 Comm | 0.021961 | 0.021961 | 0.021961 | 0.0 | 2.64 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.02 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.10 Other | | 0.06977 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 18 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 : 1849884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849884 -394.73915 -394.73915 -20.542522 -29.196696 -2.9592062 -29.471663 -394.73915 0 1849900 -394.73925 -394.73925 5.24795 10.272458 2.9928019 2.4785897 -394.73925 0 1850000 -394.73926 -394.73926 -0.19053161 -0.98590825 0.52435183 -0.11003843 -394.73926 0 1850100 -394.73926 -394.73926 -0.079710689 -0.17031257 -0.013601585 -0.055217909 -394.73926 0 1850150 -394.73926 -394.73926 -0.043962416 -0.074232738 -0.020225591 -0.037428919 -394.73926 0 Loop time of 0.274196 on 1 procs for 266 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739147181 -394.739259864 -394.739259864 Force two-norm initial, final = 0.0595034 0.000145014 Force max component initial, final = 0.0354694 8.93385e-05 Final line search alpha, max atom move = 1 8.93385e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23701 | 0.23701 | 0.23701 | 0.0 | 86.44 Neigh | 0.0065551 | 0.0065551 | 0.0065551 | 0.0 | 2.39 Comm | 0.0074811 | 0.0074811 | 0.0074811 | 0.0 | 2.73 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.09 Other | | 0.02284 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1850150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850150 -394.75289 -394.75289 -52.823533 -52.107758 6.5435457 -112.90639 -394.75289 0 1850200 -394.7533 -394.7533 1.3495891 -1.6676567 4.0689278 1.6474961 -394.7533 0 1850300 -394.75331 -394.75331 0.3731802 -0.24456722 0.81952191 0.5445859 -394.75331 0 1850400 -394.75331 -394.75331 -0.14358946 -0.12948407 -0.14901555 -0.15226876 -394.75331 0 1850500 -394.75331 -394.75331 -0.01499997 -0.014919196 -0.015914743 -0.01416597 -394.75331 0 1850600 -394.75331 -394.75331 0.0040154402 -0.0016228144 0.0079357108 0.0057334243 -394.75331 0 1850700 -394.75331 -394.75331 0.0059924415 0.0012276203 0.014878958 0.0018707458 -394.75331 0 1850800 -394.75331 -394.75331 0.0025084961 0.0015051493 0.0057850769 0.00023526201 -394.75331 0 1850900 -394.75331 -394.75331 -7.788168e-06 8.5912638e-05 -0.000156098 4.6820858e-05 -394.75331 0 1851000 -394.75331 -394.75331 -6.9770029e-06 -9.6805255e-06 -4.0777856e-06 -7.1726978e-06 -394.75331 0 1851100 -394.75331 -394.75331 -6.5480567e-08 -1.0207583e-09 -9.6045552e-08 -9.9375391e-08 -394.75331 0 1851200 -394.75331 -394.75331 2.2064759e-09 1.9741174e-09 1.9858932e-09 2.6594172e-09 -394.75331 0 1851236 -394.75331 -394.75331 -1.8475628e-09 -1.5944825e-09 -2.8628778e-10 -3.6619181e-09 -394.75331 0 Loop time of 1.05413 on 1 procs for 1086 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.752888482 -394.753313194 -394.753313194 Force two-norm initial, final = 0.160338 4.94817e-12 Force max component initial, final = 0.135876 4.4068e-12 Final line search alpha, max atom move = 1 4.4068e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91989 | 0.91989 | 0.91989 | 0.0 | 87.27 Neigh | 0.017981 | 0.017981 | 0.017981 | 0.0 | 1.71 Comm | 0.028262 | 0.028262 | 0.028262 | 0.0 | 2.68 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.10 Other | | 0.08675 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1851236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851236 -394.77478 -394.77478 -69.944066 -47.203736 19.172403 -181.80086 -394.77478 0 1851300 -394.7756 -394.7756 -0.93376172 -3.6722363 4.3621418 -3.4911906 -394.7756 0 1851400 -394.77562 -394.77562 1.2721798 0.7431825 2.4679508 0.60540614 -394.77562 0 1851500 -394.77562 -394.77562 -0.23968128 -0.17857498 -0.43435806 -0.10611081 -394.77562 0 1851600 -394.77562 -394.77562 0.13755448 0.2088205 0.12181943 0.082023524 -394.77562 0 1851700 -394.77562 -394.77562 -0.013597094 -0.0019230147 -0.013181891 -0.025686377 -394.77562 0 1851800 -394.77562 -394.77562 -0.0043515414 0.00027874178 -0.010560883 -0.0027724835 -394.77562 0 1851900 -394.77562 -394.77562 -0.0050692578 -0.010059461 0.00099025699 -0.0061385688 -394.77562 0 1852000 -394.77562 -394.77562 -1.0000414e-05 1.8096408e-05 -3.4141321e-06 -4.4683519e-05 -394.77562 0 1852100 -394.77562 -394.77562 -6.8743251e-08 -3.7168976e-07 5.6308361e-08 1.0915165e-07 -394.77562 0 1852200 -394.77562 -394.77562 -6.9622109e-10 -7.76806e-09 1.4901801e-09 4.1892167e-09 -394.77562 0 1852300 -394.77562 -394.77562 2.9295341e-10 -1.0155315e-09 8.4017738e-10 1.0542143e-09 -394.77562 0 1852398 -394.77562 -394.77562 -3.2211491e-12 1.3955543e-09 -7.8670576e-10 -6.1851198e-10 -394.77562 0 Loop time of 1.16492 on 1 procs for 1162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.774779643 -394.775617418 -394.775617418 Force two-norm initial, final = 0.239882 3.23499e-12 Force max component initial, final = 0.218758 1.67904e-12 Final line search alpha, max atom move = 1 1.67904e-12 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0112 | 1.0112 | 1.0112 | 0.0 | 86.80 Neigh | 0.02332 | 0.02332 | 0.02332 | 0.0 | 2.00 Comm | 0.031604 | 0.031604 | 0.031604 | 0.0 | 2.71 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0011446 | 0.0011446 | 0.0011446 | 0.0 | 0.10 Other | | 0.09741 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1852398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852398 -394.80485 -394.80485 -80.035962 -28.886461 27.898029 -239.11945 -394.80485 0 1852400 -394.80491 -394.80491 -31.229385 -42.649266 -48.298426 -2.7404644 -394.80491 0 1852500 -394.8061 -394.8061 6.6941967 6.0458983 8.859143 5.1775489 -394.8061 0 1852600 -394.80612 -394.80612 0.12216982 0.16671073 0.052496638 0.14730209 -394.80612 0 1852700 -394.80612 -394.80612 0.038394462 0.038182672 -0.090077425 0.16707814 -394.80612 0 1852800 -394.80612 -394.80612 0.010793381 -0.12973385 0.12634147 0.03577252 -394.80612 0 1852860 -394.80612 -394.80612 0.013315965 -0.012338096 0.041561538 0.010724455 -394.80612 0 Loop time of 0.495556 on 1 procs for 462 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 = -394.804849654 -394.806116474 -394.806116474 Force two-norm initial, final = 0.305999 6.2629e-05 Force max component initial, final = 0.287679 4.99876e-05 Final line search alpha, max atom move = 1 4.99876e-05 Iterations, force evaluations = 462 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4135 | 0.4135 | 0.4135 | 0.0 | 83.44 Neigh | 0.027049 | 0.027049 | 0.027049 | 0.0 | 5.46 Comm | 0.014096 | 0.014096 | 0.014096 | 0.0 | 2.84 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.02 Modify | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.10 Other | | 0.04034 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1852860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852860 -394.84284 -394.84284 -93.293053 -16.595316 28.175337 -291.45918 -394.84284 0 1852900 -394.84447 -394.84447 -2.5934387 -3.9868049 -5.8153474 2.0218361 -394.84447 0 1853000 -394.84456 -394.84456 -1.026489 1.7322058 0.38860687 -5.2002797 -394.84456 0 1853100 -394.84457 -394.84457 0.20715198 0.46421165 0.054865324 0.10237896 -394.84457 0 1853200 -394.84457 -394.84457 -0.23522181 -0.13236511 -0.42348582 -0.14981451 -394.84457 0 1853300 -394.84457 -394.84457 -0.00064625674 -0.001421834 -0.0076284927 0.0071115565 -394.84457 0 1853400 -394.84457 -394.84457 -0.0010023227 -0.0010529688 -0.00015769426 -0.0017963051 -394.84457 0 1853500 -394.84457 -394.84457 -4.0490697e-05 9.0886711e-05 -7.9250326e-05 -0.00013310848 -394.84457 0 1853600 -394.84457 -394.84457 -1.9102992e-07 -7.8038475e-06 -5.7859629e-06 1.3016721e-05 -394.84457 0 1853672 -394.84457 -394.84457 2.990736e-10 -1.9283438e-09 5.406468e-10 2.2849179e-09 -394.84457 0 Loop time of 0.780691 on 1 procs for 812 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 = -394.842841441 -394.844565206 -394.844565206 Force two-norm initial, final = 0.368233 2.26771e-11 Force max component initial, final = 0.350577 4.86257e-12 Final line search alpha, max atom move = 1 4.86257e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66637 | 0.66637 | 0.66637 | 0.0 | 85.36 Neigh | 0.029133 | 0.029133 | 0.029133 | 0.0 | 3.73 Comm | 0.021535 | 0.021535 | 0.021535 | 0.0 | 2.76 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.09 Other | | 0.06276 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1853672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1853672 -394.88846 -394.88846 -113.1723 -11.89291 20.605669 -348.22967 -394.88846 0 1853700 -394.8906 -394.8906 -21.406343 -16.320531 -18.109708 -29.788789 -394.8906 0 1853800 -394.8908 -394.8908 0.21662167 -3.1162862 2.3363291 1.4298221 -394.8908 0 1853900 -394.89081 -394.89081 -0.62649155 -0.62924949 -2.4181053 1.1678802 -394.89081 0 1854000 -394.89081 -394.89081 -0.37632109 -0.63560108 -0.028217384 -0.46514481 -394.89081 0 1854100 -394.89081 -394.89081 0.023301126 -0.015551351 0.022890647 0.062564083 -394.89081 0 1854200 -394.89081 -394.89081 0.0077247356 -0.00047795559 0.021383926 0.0022682367 -394.89081 0 1854300 -394.89081 -394.89081 0.0030093107 0.0057465079 -0.0001147972 0.0033962213 -394.89081 0 1854400 -394.89081 -394.89081 -4.0311603e-06 -1.308526e-05 -7.6674456e-06 8.6592248e-06 -394.89081 0 1854499 -394.89081 -394.89081 1.2040173e-07 2.8824204e-08 2.4329691e-07 8.9084084e-08 -394.89081 0 Loop time of 0.812034 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 = -394.888458281 -394.890807001 -394.890807001 Force two-norm initial, final = 0.436552 3.231e-10 Force max component initial, final = 0.418763 2.92468e-10 Final line search alpha, max atom move = 1 2.92468e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69115 | 0.69115 | 0.69115 | 0.0 | 85.11 Neigh | 0.031746 | 0.031746 | 0.031746 | 0.0 | 3.91 Comm | 0.022618 | 0.022618 | 0.022618 | 0.0 | 2.79 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.09 Other | | 0.06563 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1854499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854499 -394.9424 -394.9424 -137.90374 1.7910512 9.6883458 -425.19061 -394.9424 0 1854500 -394.94251 -394.94251 134.33417 194.94074 200.98742 7.0743435 -394.94251 0 1854600 -394.94578 -394.94578 -6.2985781 -13.524256 -10.521344 5.1498659 -394.94578 0 1854700 -394.9459 -394.9459 0.78036261 1.0818354 0.27383313 0.98541924 -394.9459 0 1854800 -394.94591 -394.94591 -0.043402269 -0.0082898232 -0.037413345 -0.08450364 -394.94591 0 1854900 -394.94591 -394.94591 -0.094028274 -0.0037085004 -0.041471451 -0.23690487 -394.94591 0 1855000 -394.94591 -394.94591 0.30902 0.41531925 0.27923122 0.23250953 -394.94591 0 1855100 -394.94591 -394.94591 0.0021725931 -0.044949088 -0.074239152 0.12570602 -394.94591 0 1855200 -394.94591 -394.94591 0.0060431929 0.01797427 -0.030686451 0.03084176 -394.94591 0 1855300 -394.94591 -394.94591 -0.011339859 -0.0077588386 -0.019351665 -0.0069090733 -394.94591 0 1855400 -394.94591 -394.94591 -0.0049892537 0.0014837165 -0.011738868 -0.0047126099 -394.94591 0 1855500 -394.94591 -394.94591 -0.011271112 -0.012151411 0.0040833014 -0.025745227 -394.94591 0 1855600 -394.94591 -394.94591 0.0070086595 0.0080690819 0.0035060093 0.0094508875 -394.94591 0 1855700 -394.94591 -394.94591 -1.5828687e-05 -1.2961632e-05 -1.8180192e-05 -1.6344238e-05 -394.94591 0 1855800 -394.94591 -394.94591 6.2741536e-09 -8.074284e-09 -7.1530784e-10 2.7612053e-08 -394.94591 0 1855802 -394.94591 -394.94591 -1.2019834e-08 -4.3887721e-09 2.3237804e-09 -3.3994509e-08 -394.94591 0 Loop time of 1.26473 on 1 procs for 1303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.942402621 -394.945907994 -394.945907994 Force two-norm initial, final = 0.530718 5.13219e-11 Force max component initial, final = 0.511166 4.08753e-11 Final line search alpha, max atom move = 1 4.08753e-11 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0585 | 1.0585 | 1.0585 | 0.0 | 83.69 Neigh | 0.067313 | 0.067313 | 0.067313 | 0.0 | 5.32 Comm | 0.03636 | 0.03636 | 0.03636 | 0.0 | 2.87 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.10 Other | | 0.101 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1855802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855802 -395.0057 -395.0057 -104.38952 91.551528 16.070977 -420.79106 -395.0057 0 1855900 -395.00872 -395.00872 -5.3616187 -6.8382814 -5.0940182 -4.1525565 -395.00872 0 1856000 -395.00875 -395.00875 0.37261096 0.027096239 0.36567543 0.72506122 -395.00875 0 1856100 -395.00875 -395.00875 1.0762214 2.0838168 0.40370039 0.74114711 -395.00875 0 1856200 -395.00875 -395.00875 0.070019882 0.12217245 0.21363131 -0.12574412 -395.00875 0 1856300 -395.00875 -395.00875 0.19887207 0.11495658 0.17899102 0.30266863 -395.00875 0 1856400 -395.00875 -395.00875 0.27061613 0.25242475 0.31387462 0.24554902 -395.00875 0 1856500 -395.00875 -395.00875 0.36006664 0.4120292 0.38305927 0.28511145 -395.00875 0 1856600 -395.00875 -395.00875 -0.0018220481 0.003834762 -0.0087541622 -0.00054674417 -395.00875 0 1856700 -395.00875 -395.00875 -0.0024164295 -0.012393251 -0.003776 0.0089199626 -395.00875 0 Loop time of 0.885734 on 1 procs for 898 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.005698314 -395.008753846 -395.008753846 Force two-norm initial, final = 0.536642 2.03458e-05 Force max component initial, final = 0.505695 1.48867e-05 Final line search alpha, max atom move = 1 1.48867e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73703 | 0.73703 | 0.73703 | 0.0 | 83.21 Neigh | 0.05082 | 0.05082 | 0.05082 | 0.0 | 5.74 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 2.86 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.02 Modify | 0.00089979 | 0.00089979 | 0.00089979 | 0.0 | 0.10 Other | | 0.07145 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 121 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 : 1856700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856700 -395.06774 -395.06774 -0.19075736 229.22523 43.589477 -273.38698 -395.06774 0 1856800 -395.06895 -395.06895 -0.95689553 1.5695146 -2.3579497 -2.0822515 -395.06895 0 1856900 -395.06896 -395.06896 -0.15822481 1.0994838 -1.9077566 0.33359839 -395.06896 0 1857000 -395.06896 -395.06896 0.10677538 -0.05090828 0.19064249 0.18059194 -395.06896 0 1857100 -395.06896 -395.06896 -0.042339868 0.027357251 -0.076864873 -0.077511981 -395.06896 0 1857200 -395.06896 -395.06896 -0.15963623 -0.045064629 -0.19197595 -0.24186811 -395.06896 0 1857300 -395.06896 -395.06896 -0.010896431 -0.033976208 -0.005178358 0.0064652744 -395.06896 0 1857400 -395.06896 -395.06896 -0.0031478592 -0.0073557098 0.0018538614 -0.0039417293 -395.06896 0 1857500 -395.06896 -395.06896 -0.00052437309 0.00077564776 -0.00055568194 -0.0017930851 -395.06896 0 1857600 -395.06896 -395.06896 -0.0001692048 -0.0008286965 0.00013839216 0.00018268993 -395.06896 0 1857627 -395.06896 -395.06896 0.00022925835 8.8479483e-05 0.00058118504 1.8110527e-05 -395.06896 0 Loop time of 0.907759 on 1 procs for 927 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 = -395.067741577 -395.068963976 -395.068963976 Force two-norm initial, final = 0.441536 7.38487e-07 Force max component initial, final = 0.328467 6.98263e-07 Final line search alpha, max atom move = 1 6.98263e-07 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7787 | 0.7787 | 0.7787 | 0.0 | 85.78 Neigh | 0.026414 | 0.026414 | 0.026414 | 0.0 | 2.91 Comm | 0.025451 | 0.025451 | 0.025451 | 0.0 | 2.80 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.10 Other | | 0.07613 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1857627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857627 -395.11907 -395.11907 -3.5670867 161.55195 49.09072 -221.34393 -395.11907 0 1857700 -395.11986 -395.11986 3.8683168 3.194742 0.82881456 7.5813939 -395.11986 0 1857800 -395.11987 -395.11987 0.15532307 -0.37964654 -0.0074556992 0.85307145 -395.11987 0 1857900 -395.11988 -395.11988 0.19683337 -0.38527216 0.45550529 0.52026699 -395.11988 0 1858000 -395.11988 -395.11988 0.0045785706 0.27367891 -0.28352216 0.023578955 -395.11988 0 1858100 -395.11988 -395.11988 0.031451213 -0.018285348 0.053343119 0.059295867 -395.11988 0 1858200 -395.11988 -395.11988 0.052116463 0.056775218 0.078058543 0.021515628 -395.11988 0 1858300 -395.11988 -395.11988 0.016203695 -0.006666999 0.0088478124 0.04643027 -395.11988 0 1858400 -395.11988 -395.11988 -0.0071210004 -0.0088517925 0.0011720586 -0.013683267 -395.11988 0 1858500 -395.11988 -395.11988 -0.0064001949 -0.0071339452 -0.003498278 -0.0085683614 -395.11988 0 1858600 -395.11988 -395.11988 -0.012968596 -0.017639124 -0.0094583198 -0.011808343 -395.11988 0 1858700 -395.11988 -395.11988 0.0038947372 0.0038561265 0.0037668356 0.0040612496 -395.11988 0 1858724 -395.11988 -395.11988 0.0055266463 -0.0037249509 0.0076128653 0.012692025 -395.11988 0 Loop time of 1.09272 on 1 procs for 1097 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 = -395.11906666 -395.119876041 -395.119876041 Force two-norm initial, final = 0.342514 1.85957e-05 Force max component initial, final = 0.265928 1.52529e-05 Final line search alpha, max atom move = 1 1.52529e-05 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94301 | 0.94301 | 0.94301 | 0.0 | 86.30 Neigh | 0.024904 | 0.024904 | 0.024904 | 0.0 | 2.28 Comm | 0.03015 | 0.03015 | 0.03015 | 0.0 | 2.76 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.02 Modify | 0.0011051 | 0.0011051 | 0.0011051 | 0.0 | 0.10 Other | | 0.09333 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1858724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858724 -395.16127 -395.16127 -52.284288 13.088862 48.453195 -218.39492 -395.16127 0 1858800 -395.16205 -395.16205 -0.92105216 -1.2568377 -1.3220233 -0.18429549 -395.16205 0 1858900 -395.16206 -395.16206 -1.0375422 -1.2923183 -1.1360828 -0.68422553 -395.16206 0 1859000 -395.16206 -395.16206 -0.11995565 0.20074581 0.057951745 -0.6185645 -395.16206 0 1859100 -395.16206 -395.16206 -0.039905323 -0.048083932 -0.052978825 -0.018653212 -395.16206 0 1859200 -395.16206 -395.16206 0.0071071103 0.02025876 -0.023954199 0.02501677 -395.16206 0 1859300 -395.16206 -395.16206 0.010655271 -0.035397475 0.048656425 0.018706864 -395.16206 0 1859400 -395.16206 -395.16206 0.014221708 0.0045631992 0.032079768 0.0060221556 -395.16206 0 1859500 -395.16206 -395.16206 -0.005320733 0.0053235191 -0.019046458 -0.0022392601 -395.16206 0 1859600 -395.16206 -395.16206 0.0097239493 0.017645387 -0.014201652 0.025728114 -395.16206 0 1859700 -395.16206 -395.16206 0.0028637913 0.0022235236 0.002863485 0.0035043653 -395.16206 0 1859800 -395.16206 -395.16206 -2.5385647e-05 1.230776e-06 -5.4368795e-05 -2.3018921e-05 -395.16206 0 1859900 -395.16206 -395.16206 -4.4532499e-07 2.8823448e-06 -1.7600884e-06 -2.4582314e-06 -395.16206 0 1860000 -395.16206 -395.16206 -3.7116527e-07 -4.6714074e-07 -4.6398525e-07 -1.8236981e-07 -395.16206 0 1860100 -395.16206 -395.16206 1.3440368e-08 1.5115678e-08 2.6011171e-08 -8.0574449e-10 -395.16206 0 1860159 -395.16206 -395.16206 4.6754508e-09 5.6085558e-09 4.4555549e-09 3.9622419e-09 -395.16206 0 Loop time of 1.39126 on 1 procs for 1435 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 = -395.161272709 -395.162063726 -395.162063726 Force two-norm initial, final = 0.27849 1.07196e-11 Force max component initial, final = 0.262376 6.73678e-12 Final line search alpha, max atom move = 1 6.73678e-12 Iterations, force evaluations = 1435 2870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 87.20 Neigh | 0.02416 | 0.02416 | 0.02416 | 0.0 | 1.74 Comm | 0.037382 | 0.037382 | 0.037382 | 0.0 | 2.69 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.02 Modify | 0.0013857 | 0.0013857 | 0.0013857 | 0.0 | 0.10 Other | | 0.1149 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 1860159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860159 -395.1973 -395.1973 -78.126815 -92.309341 52.232614 -194.30372 -395.1973 0 1860200 -395.19784 -395.19784 15.394139 -4.178892 24.643575 25.717735 -395.19784 0 1860300 -395.1979 -395.1979 -3.2351005 -0.7289082 -2.7054812 -6.2709122 -395.1979 0 1860400 -395.1979 -395.1979 1.3023414 0.72196003 1.0496734 2.1353909 -395.1979 0 1860500 -395.1979 -395.1979 -0.028535527 0.08998172 0.021857919 -0.19744622 -395.1979 0 1860600 -395.1979 -395.1979 -0.21891841 -0.24147563 -0.22755852 -0.1877211 -395.1979 0 1860700 -395.1979 -395.1979 -0.0096812834 -0.016800483 -0.0135884 0.001345033 -395.1979 0 1860800 -395.1979 -395.1979 -0.0019355069 -0.0094895499 -0.0050145629 0.008697592 -395.1979 0 1860900 -395.1979 -395.1979 -0.00012280162 0.00024451912 -6.575615e-05 -0.00054716783 -395.1979 0 1861000 -395.1979 -395.1979 -0.00056319919 -0.00094337249 -0.00026482794 -0.00048139715 -395.1979 0 1861100 -395.1979 -395.1979 -1.9512002e-05 -1.6272377e-05 -2.4682677e-05 -1.7580953e-05 -395.1979 0 1861200 -395.1979 -395.1979 -3.7185932e-06 -6.6147391e-06 -4.0593855e-06 -4.8165492e-07 -395.1979 0 1861264 -395.1979 -395.1979 3.4902529e-07 5.4136102e-07 6.3891283e-07 -1.3319797e-07 -395.1979 0 Loop time of 1.07084 on 1 procs for 1105 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 = -395.197301008 -395.19790329 -395.19790329 Force two-norm initial, final = 0.272606 1.02067e-09 Force max component initial, final = 0.233404 7.67264e-10 Final line search alpha, max atom move = 1 7.67264e-10 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91001 | 0.91001 | 0.91001 | 0.0 | 84.98 Neigh | 0.040184 | 0.040184 | 0.040184 | 0.0 | 3.75 Comm | 0.030281 | 0.030281 | 0.030281 | 0.0 | 2.83 Output | 0.00022054 | 0.00022054 | 0.00022054 | 0.0 | 0.02 Modify | 0.0010593 | 0.0010593 | 0.0010593 | 0.0 | 0.10 Other | | 0.08909 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861264 -395.22671 -395.22671 -88.283349 -177.27956 53.655667 -141.22616 -395.22671 0 1861300 -395.22697 -395.22697 12.884668 -0.19612476 28.203515 10.646613 -395.22697 0 1861400 -395.22698 -395.22698 -0.60393748 -0.16392381 -2.2737878 0.62589917 -395.22698 0 1861500 -395.22698 -395.22698 -1.0274355 -0.90046119 -1.0473585 -1.1344867 -395.22698 0 1861600 -395.22698 -395.22698 -0.044545544 -0.26627987 -0.20534064 0.33798388 -395.22698 0 1861700 -395.22698 -395.22698 -0.059059045 -0.027380326 -0.083188241 -0.066608567 -395.22698 0 1861800 -395.22698 -395.22698 -0.0064609695 -0.01288778 -0.012328853 0.0058337244 -395.22698 0 1861900 -395.22698 -395.22698 -0.0011263497 0.0034719682 -0.0013889999 -0.0054620173 -395.22698 0 1862000 -395.22698 -395.22698 9.5873157e-05 0.00019120995 0.00012178975 -2.5380231e-05 -395.22698 0 1862054 -395.22698 -395.22698 -6.2847668e-07 -2.1172866e-05 -5.3460555e-06 2.4633492e-05 -395.22698 0 Loop time of 0.736926 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 = -395.22670642 -395.226982222 -395.226982222 Force two-norm initial, final = 0.282318 1.58822e-07 Force max component initial, final = 0.212923 3.584e-08 Final line search alpha, max atom move = 1 3.584e-08 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63849 | 0.63849 | 0.63849 | 0.0 | 86.64 Neigh | 0.016231 | 0.016231 | 0.016231 | 0.0 | 2.20 Comm | 0.020365 | 0.020365 | 0.020365 | 0.0 | 2.76 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.02 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.10 Other | | 0.06096 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1862054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862054 -395.24534 -395.24534 -80.133574 -233.07701 56.785964 -64.10968 -395.24534 0 1862100 -395.24542 -395.24542 1.0303249 0.44837543 4.2795806 -1.6369813 -395.24542 0 1862200 -395.24542 -395.24542 -1.396208 -1.7964035 -2.0392728 -0.35294765 -395.24542 0 1862300 -395.24542 -395.24542 -0.49473586 -0.7577341 -0.90862251 0.18214903 -395.24542 0 1862400 -395.24542 -395.24542 -0.49647151 -0.72188493 -0.84664245 0.079112857 -395.24542 0 1862500 -395.24542 -395.24542 -0.24166299 -0.26167514 -0.35876411 -0.10454972 -395.24542 0 1862600 -395.24542 -395.24542 0.033387938 -0.02697041 0.055895211 0.071239011 -395.24542 0 1862700 -395.24542 -395.24542 0.012391248 0.042056206 -0.0042002942 -0.00068216812 -395.24542 0 1862800 -395.24542 -395.24542 0.0028692342 0.0056102876 0.009545368 -0.006547953 -395.24542 0 1862832 -395.24542 -395.24542 0.001139761 -0.0053556237 0.0059540584 0.0028208482 -395.24542 0 Loop time of 0.682076 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 = -395.245343073 -395.245423506 -395.245423506 Force two-norm initial, final = 0.29844 1.50444e-05 Force max component initial, final = 0.279901 7.14793e-06 Final line search alpha, max atom move = 1 7.14793e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60301 | 0.60301 | 0.60301 | 0.0 | 88.41 Neigh | 0.0042791 | 0.0042791 | 0.0042791 | 0.0 | 0.63 Comm | 0.018222 | 0.018222 | 0.018222 | 0.0 | 2.67 Output | 0.00013733 | 0.00013733 | 0.00013733 | 0.0 | 0.02 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.10 Other | | 0.05573 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1862832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862832 -395.24825 -395.24825 -26.900827 -184.54303 65.96601 37.87454 -395.24825 0 1862900 -395.24839 -395.24839 -0.42156148 -1.0321557 1.1002947 -1.3328235 -395.24839 0 1863000 -395.24839 -395.24839 -0.47841311 -0.80767734 -0.031162728 -0.59639927 -395.24839 0 1863100 -395.24839 -395.24839 -0.37045403 0.12743133 -0.18634259 -1.0524508 -395.24839 0 1863200 -395.24839 -395.24839 -0.5829509 -1.2989518 -0.11888923 -0.3310117 -395.24839 0 1863300 -395.24839 -395.24839 -0.47168566 -0.019439484 -0.68822727 -0.70739023 -395.24839 0 1863400 -395.24839 -395.24839 -0.32430614 -0.2354685 -0.71594396 -0.021505978 -395.24839 0 1863500 -395.24839 -395.24839 -0.27867052 -0.24031923 -0.05859174 -0.5371006 -395.24839 0 1863600 -395.24839 -395.24839 0.040234183 -0.052983738 0.090290586 0.083395702 -395.24839 0 1863700 -395.24839 -395.24839 0.00098383075 0.027941329 0.0024834562 -0.027473293 -395.24839 0 1863800 -395.24839 -395.24839 0.025165182 0.019992528 0.011309721 0.044193298 -395.24839 0 1863847 -395.24839 -395.24839 0.0080682501 0.024951748 -0.0039844583 0.0032374605 -395.24839 0 Loop time of 0.923472 on 1 procs for 1015 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 = -395.248248424 -395.248391482 -395.248391482 Force two-norm initial, final = 0.242047 3.44207e-05 Force max component initial, final = 0.221593 2.99685e-05 Final line search alpha, max atom move = 1 2.99685e-05 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8155 | 0.8155 | 0.8155 | 0.0 | 88.31 Neigh | 0.0053647 | 0.0053647 | 0.0053647 | 0.0 | 0.58 Comm | 0.024899 | 0.024899 | 0.024899 | 0.0 | 2.70 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.02 Modify | 0.00092244 | 0.00092244 | 0.00092244 | 0.0 | 0.10 Other | | 0.07658 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1863847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863847 -395.23329 -395.23329 43.958707 -59.011342 57.874364 133.0131 -395.23329 0 1863900 -395.23367 -395.23367 -0.36380896 0.19710054 0.14014926 -1.4286767 -395.23367 0 1864000 -395.23368 -395.23368 0.72814258 0.95216679 0.16682312 1.0654378 -395.23368 0 1864100 -395.23368 -395.23368 0.8632961 1.7119189 0.63898349 0.23898593 -395.23368 0 1864200 -395.23368 -395.23368 -0.087908208 -2.3943623 3.0550607 -0.92442295 -395.23368 0 1864300 -395.23368 -395.23368 -0.0066350091 0.097790644 -0.051777737 -0.065917934 -395.23368 0 1864400 -395.23368 -395.23368 0.02113562 0.053339331 0.047237367 -0.037169839 -395.23368 0 1864500 -395.23368 -395.23368 0.034199871 0.034905706 0.01067307 0.057020837 -395.23368 0 1864600 -395.23368 -395.23368 0.02362264 0.023908126 0.016696238 0.030263555 -395.23368 0 1864700 -395.23368 -395.23368 -0.0012925562 -0.0034412477 -0.0061629402 0.0057265194 -395.23368 0 1864788 -395.23368 -395.23368 -8.7726216e-05 0.00016029031 -0.00022419916 -0.0001992698 -395.23368 0 Loop time of 0.871434 on 1 procs for 941 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 = -395.233293167 -395.233682913 -395.233682913 Force two-norm initial, final = 0.197921 7.49174e-07 Force max component initial, final = 0.159712 2.69195e-07 Final line search alpha, max atom move = 1 2.69195e-07 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75012 | 0.75012 | 0.75012 | 0.0 | 86.08 Neigh | 0.025527 | 0.025527 | 0.025527 | 0.0 | 2.93 Comm | 0.024504 | 0.024504 | 0.024504 | 0.0 | 2.81 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00087452 | 0.00087452 | 0.00087452 | 0.0 | 0.10 Other | | 0.07023 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 1864788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864788 -395.27748 -395.27748 -181.52416 -104.20676 -119.60846 -320.75728 -395.27748 0 1864800 -395.2786 -395.2786 -32.83703 -38.903923 -35.012714 -24.594453 -395.2786 0 1864900 -395.27882 -395.27882 1.1883839 1.3754534 1.5190753 0.67062307 -395.27882 0 1865000 -395.27882 -395.27882 -0.30913181 0.054170026 -0.4530093 -0.52855617 -395.27882 0 1865100 -395.27882 -395.27882 -0.2259526 -0.16233682 0.014693454 -0.53021443 -395.27882 0 1865200 -395.27882 -395.27882 0.10170647 -0.046121042 0.23557953 0.11566091 -395.27882 0 1865300 -395.27882 -395.27882 0.065482985 0.14317616 -0.024363954 0.077636748 -395.27882 0 1865400 -395.27882 -395.27882 0.022030942 0.01298477 0.028205804 0.024902251 -395.27882 0 1865500 -395.27882 -395.27882 0.0046549259 0.0063614383 0.0027210686 0.0048822709 -395.27882 0 1865600 -395.27882 -395.27882 0.0038766593 -0.011856871 0.019693545 0.0037933038 -395.27882 0 1865700 -395.27882 -395.27882 0.00012420369 -0.00022953259 0.00037956761 0.00022257605 -395.27882 0 1865800 -395.27882 -395.27882 1.8036817e-05 1.9526482e-05 6.7864501e-06 2.7797518e-05 -395.27882 0 1865900 -395.27882 -395.27882 -1.6008999e-07 -5.2155778e-06 -7.8849135e-06 1.2620221e-05 -395.27882 0 1866000 -395.27882 -395.27882 2.0416489e-09 -4.3677176e-09 -1.1148427e-09 1.1607507e-08 -395.27882 0 1866024 -395.27882 -395.27882 1.3329961e-09 9.7707307e-10 -4.2156999e-09 7.2376151e-09 -395.27882 0 Loop time of 1.16828 on 1 procs for 1236 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 = -395.277477236 -395.278819473 -395.278819473 Force two-norm initial, final = 0.441761 1.17993e-11 Force max component initial, final = 0.385165 8.691e-12 Final line search alpha, max atom move = 1 8.691e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0168 | 1.0168 | 1.0168 | 0.0 | 87.03 Neigh | 0.020557 | 0.020557 | 0.020557 | 0.0 | 1.76 Comm | 0.032218 | 0.032218 | 0.032218 | 0.0 | 2.76 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.02 Modify | 0.0012383 | 0.0012383 | 0.0012383 | 0.0 | 0.11 Other | | 0.09718 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1866024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866024 -395.25 -395.25 79.454444 9.6515393 51.925583 176.78621 -395.25 0 1866100 -395.2505 -395.2505 1.9844599 2.3053518 0.97962281 2.6684052 -395.2505 0 1866200 -395.25051 -395.25051 0.91291322 -0.10371213 1.5029603 1.3394915 -395.25051 0 1866300 -395.25051 -395.25051 0.0066757235 0.0009198085 0.0060390207 0.013068341 -395.25051 0 1866400 -395.25051 -395.25051 -0.00076122427 -0.0042371185 0.0020842583 -0.00013081259 -395.25051 0 1866500 -395.25051 -395.25051 5.2846465e-05 4.9403213e-05 4.4897892e-05 6.423829e-05 -395.25051 0 1866600 -395.25051 -395.25051 2.2151375e-09 2.7363777e-07 -1.2695413e-07 -1.4003823e-07 -395.25051 0 1866700 -395.25051 -395.25051 -5.1399305e-08 -2.3705763e-08 -1.0478262e-07 -2.5709534e-08 -395.25051 0 1866759 -395.25051 -395.25051 1.1425771e-08 1.3844248e-08 1.4150177e-08 6.2828876e-09 -395.25051 0 Loop time of 0.664433 on 1 procs for 735 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 = -395.249996575 -395.250508406 -395.250508406 Force two-norm initial, final = 0.232238 2.51529e-11 Force max component initial, final = 0.212234 1.69887e-11 Final line search alpha, max atom move = 1 1.69887e-11 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58222 | 0.58222 | 0.58222 | 0.0 | 87.63 Neigh | 0.010973 | 0.010973 | 0.010973 | 0.0 | 1.65 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 2.68 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.02 Modify | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.10 Other | | 0.05269 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1866759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866759 -395.2072 -395.2072 112.22469 50.582159 27.303735 258.78819 -395.2072 0 1866800 -395.20813 -395.20813 -0.010130889 8.8441392 -7.722062 -1.1524699 -395.20813 0 1866900 -395.20819 -395.20819 -4.8257658 -8.5862338 -2.2304543 -3.6606092 -395.20819 0 1867000 -395.20819 -395.20819 0.76518599 0.25449769 2.094202 -0.053141719 -395.20819 0 1867100 -395.20819 -395.20819 0.45288426 -0.070034602 0.3662941 1.0623933 -395.20819 0 1867200 -395.20819 -395.20819 0.011042534 -0.022935415 0.21374962 -0.15768661 -395.20819 0 1867300 -395.20819 -395.20819 0.00997057 -0.0088374062 0.10436948 -0.065620367 -395.20819 0 1867400 -395.20819 -395.20819 0.00060572586 0.0011464927 0.00058366542 8.7019421e-05 -395.20819 0 1867500 -395.20819 -395.20819 -0.00023650225 2.405571e-05 -0.00011465248 -0.00061890997 -395.20819 0 1867600 -395.20819 -395.20819 -4.5378081e-08 -2.8812408e-08 -5.0572999e-08 -5.6748836e-08 -395.20819 0 1867611 -395.20819 -395.20819 2.4732053e-07 2.8775235e-07 1.7884538e-07 2.7536386e-07 -395.20819 0 Loop time of 0.79987 on 1 procs for 852 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 = -395.207200939 -395.208187165 -395.208187165 Force two-norm initial, final = 0.331213 6.19129e-10 Force max component initial, final = 0.31071 3.45545e-10 Final line search alpha, max atom move = 1 3.45545e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68212 | 0.68212 | 0.68212 | 0.0 | 85.28 Neigh | 0.029562 | 0.029562 | 0.029562 | 0.0 | 3.70 Comm | 0.022659 | 0.022659 | 0.022659 | 0.0 | 2.83 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.02 Modify | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.10 Other | | 0.06461 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867611 -395.15832 -395.15832 155.55437 112.04435 1.3474676 353.2713 -395.15832 0 1867700 -395.16003 -395.16003 2.7230084 3.3846549 2.3621589 2.4222114 -395.16003 0 1867800 -395.16006 -395.16006 -2.5937659 -0.78182338 -3.8326405 -3.1668338 -395.16006 0 1867900 -395.16006 -395.16006 -0.38976971 0.25495636 -0.045002951 -1.3792625 -395.16006 0 1868000 -395.16006 -395.16006 1.0399117 1.2040268 1.2822451 0.63346331 -395.16006 0 1868100 -395.16006 -395.16006 -0.014004667 0.036891538 -0.00042720673 -0.078478333 -395.16006 0 1868200 -395.16006 -395.16006 0.042860007 0.022705767 0.03728475 0.068589505 -395.16006 0 1868300 -395.16006 -395.16006 0.073871622 0.02817973 0.1089387 0.084496434 -395.16006 0 1868400 -395.16006 -395.16006 0.014409889 0.0091480507 0.021575901 0.012505715 -395.16006 0 1868500 -395.16006 -395.16006 0.00068821209 0.0011567445 -6.2130889e-05 0.00097002263 -395.16006 0 1868600 -395.16006 -395.16006 0.000311824 -0.00026434384 0.0012244184 -2.4602587e-05 -395.16006 0 1868700 -395.16006 -395.16006 5.0924043e-07 -1.5305818e-06 2.2156697e-07 2.8367361e-06 -395.16006 0 1868800 -395.16006 -395.16006 -1.2991453e-08 -7.2435594e-09 -4.2713974e-08 1.0983174e-08 -395.16006 0 1868881 -395.16006 -395.16006 1.6753934e-09 2.4954293e-09 -8.8321148e-10 3.4139624e-09 -395.16006 0 Loop time of 1.15933 on 1 procs for 1270 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 = -395.15831704 -395.160062446 -395.160062446 Force two-norm initial, final = 0.460145 7.07266e-12 Force max component initial, final = 0.424215 4.09922e-12 Final line search alpha, max atom move = 1 4.09922e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0082 | 1.0082 | 1.0082 | 0.0 | 86.96 Neigh | 0.02366 | 0.02366 | 0.02366 | 0.0 | 2.04 Comm | 0.031337 | 0.031337 | 0.031337 | 0.0 | 2.70 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0011508 | 0.0011508 | 0.0011508 | 0.0 | 0.10 Other | | 0.09476 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 Neighbor list builds = 56 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 : 1868881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868881 -395.11087 -395.11087 115.65369 88.194892 -31.446468 290.21264 -395.11087 0 1868900 -395.11182 -395.11182 -10.258754 -27.045004 -11.738441 8.0071813 -395.11182 0 1869000 -395.11195 -395.11195 -1.2102868 -0.30718897 -1.1951482 -2.1285231 -395.11195 0 1869100 -395.11195 -395.11195 1.2479013 0.77845308 0.65644437 2.3088063 -395.11195 0 1869200 -395.11195 -395.11195 0.19769966 -0.070460762 0.25677369 0.40678605 -395.11195 0 1869300 -395.11195 -395.11195 -0.025910767 -0.011508066 0.001868986 -0.068093222 -395.11195 0 1869400 -395.11195 -395.11195 -0.018069321 -0.026760349 -0.0099079767 -0.017539639 -395.11195 0 1869500 -395.11195 -395.11195 -0.0017745661 -0.0072331837 0.0047223109 -0.0028128255 -395.11195 0 1869600 -395.11195 -395.11195 -0.0094077193 -0.020324072 -0.0055017224 -0.0023973635 -395.11195 0 1869700 -395.11195 -395.11195 -0.00023500196 -0.0001964496 -0.00024024138 -0.0002683149 -395.11195 0 1869800 -395.11195 -395.11195 -3.1833138e-06 3.7022898e-06 -3.4813653e-05 2.1561422e-05 -395.11195 0 1869900 -395.11195 -395.11195 -5.9429216e-08 -4.8896016e-07 -5.7015576e-09 3.1637407e-07 -395.11195 0 1870000 -395.11195 -395.11195 8.1174346e-08 9.6231558e-10 8.9402611e-08 1.5315811e-07 -395.11195 0 1870081 -395.11195 -395.11195 -8.0628804e-10 1.5225039e-09 -1.5209965e-09 -2.4203715e-09 -395.11195 0 Loop time of 1.08937 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.110872366 -395.111954679 -395.111954679 Force two-norm initial, final = 0.377356 5.01559e-12 Force max component initial, final = 0.348572 2.90679e-12 Final line search alpha, max atom move = 1 2.90679e-12 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93608 | 0.93608 | 0.93608 | 0.0 | 85.93 Neigh | 0.035868 | 0.035868 | 0.035868 | 0.0 | 3.29 Comm | 0.029808 | 0.029808 | 0.029808 | 0.0 | 2.74 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.02 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.10 Other | | 0.08634 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1870081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870081 -395.0646 -395.0646 56.912804 30.39262 -60.254213 200.60001 -395.0646 0 1870100 -395.06499 -395.06499 -4.9747399 -1.3912398 -0.46984727 -13.063133 -395.06499 0 1870200 -395.06504 -395.06504 -1.331293 -2.1354453 -3.0377368 1.1793032 -395.06504 0 1870300 -395.06505 -395.06505 0.28274145 0.7387287 0.20913227 -0.099636613 -395.06505 0 1870400 -395.06505 -395.06505 0.020363738 0.021522776 0.044227813 -0.0046593759 -395.06505 0 1870500 -395.06505 -395.06505 0.012054569 0.010205676 0.014770675 0.011187356 -395.06505 0 1870600 -395.06505 -395.06505 0.00011630183 0.00033068354 0.00012772731 -0.00010950536 -395.06505 0 1870700 -395.06505 -395.06505 4.4137363e-06 3.4889519e-06 5.811786e-06 3.9404711e-06 -395.06505 0 1870800 -395.06505 -395.06505 -1.6192738e-06 -1.8619956e-06 -1.1929271e-06 -1.8028987e-06 -395.06505 0 1870900 -395.06505 -395.06505 -1.3119378e-08 -1.6785654e-08 -8.8852964e-09 -1.3687183e-08 -395.06505 0 1871000 -395.06505 -395.06505 6.7285177e-09 5.8455972e-09 3.6487944e-09 1.0691162e-08 -395.06505 0 1871030 -395.06505 -395.06505 8.5653149e-12 -2.3968322e-10 -2.9800479e-10 5.6338395e-10 -395.06505 0 Loop time of 0.864451 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.064597696 -395.065047696 -395.065047696 Force two-norm initial, final = 0.26016 1.17777e-12 Force max component initial, final = 0.240978 6.76703e-13 Final line search alpha, max atom move = 1 6.76703e-13 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74467 | 0.74467 | 0.74467 | 0.0 | 86.14 Neigh | 0.026413 | 0.026413 | 0.026413 | 0.0 | 3.06 Comm | 0.02348 | 0.02348 | 0.02348 | 0.0 | 2.72 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.02 Modify | 0.00080585 | 0.00080585 | 0.00080585 | 0.0 | 0.09 Other | | 0.0689 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1871030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871030 -395.02228 -395.02228 26.346326 -6.059857 -72.662997 157.76183 -395.02228 0 1871100 -395.0225 -395.0225 -0.15932983 1.5310352 -1.0580004 -0.95102422 -395.0225 0 1871200 -395.02251 -395.02251 0.091394386 -0.3115781 0.50002552 0.085735737 -395.02251 0 1871300 -395.02251 -395.02251 -0.071491341 0.080117281 -0.15214041 -0.1424509 -395.02251 0 1871400 -395.02251 -395.02251 0.0530304 0.055459041 0.17696559 -0.073333432 -395.02251 0 1871500 -395.02251 -395.02251 0.0028721405 -0.026052648 -0.019722385 0.054391454 -395.02251 0 1871600 -395.02251 -395.02251 -0.010231705 -0.03378885 -0.028724425 0.031818161 -395.02251 0 1871700 -395.02251 -395.02251 -0.014917224 -0.027030863 -0.028324379 0.010603569 -395.02251 0 1871720 -395.02251 -395.02251 -0.036228299 -0.031153837 -0.039326969 -0.038204092 -395.02251 0 Loop time of 0.584008 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 = -395.022279819 -395.022507811 -395.022507811 Force two-norm initial, final = 0.211642 8.48762e-05 Force max component initial, final = 0.189533 4.72562e-05 Final line search alpha, max atom move = 1 4.72562e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50996 | 0.50996 | 0.50996 | 0.0 | 87.32 Neigh | 0.013242 | 0.013242 | 0.013242 | 0.0 | 2.27 Comm | 0.015792 | 0.015792 | 0.015792 | 0.0 | 2.70 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.02 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.10 Other | | 0.04432 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1871720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871720 -394.98844 -394.98844 25.455426 -13.203863 -53.685945 143.25609 -394.98844 0 1871800 -394.98859 -394.98859 1.7408535 2.1076492 0.70204713 2.4128641 -394.98859 0 1871900 -394.9886 -394.9886 -0.13741369 -0.15747575 -0.21764143 -0.037123898 -394.9886 0 1872000 -394.9886 -394.9886 -0.14000253 -0.35165768 0.15893852 -0.22728843 -394.9886 0 1872100 -394.9886 -394.9886 -0.0036804241 0.026337804 -0.048917758 0.011538682 -394.9886 0 1872200 -394.9886 -394.9886 -0.0032870463 0.00054828824 0.086453814 -0.096863241 -394.9886 0 1872300 -394.9886 -394.9886 -0.0096848012 -0.013142649 0.0076058134 -0.023517568 -394.9886 0 1872400 -394.9886 -394.9886 -0.0089219043 -0.0042805003 0.028191759 -0.050676971 -394.9886 0 1872500 -394.9886 -394.9886 0.0018670405 0.002390623 0.0032109172 -4.1868063e-07 -394.9886 0 1872600 -394.9886 -394.9886 -2.5174281e-06 -1.7561104e-05 -1.4414889e-05 2.4423709e-05 -394.9886 0 1872646 -394.9886 -394.9886 6.6002022e-07 -3.4890712e-06 -4.0271108e-07 5.8718429e-06 -394.9886 0 Loop time of 0.797452 on 1 procs for 926 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988444384 -394.988595271 -394.988595271 Force two-norm initial, final = 0.185962 8.49695e-09 Force max component initial, final = 0.172115 7.05383e-09 Final line search alpha, max atom move = 1 7.05383e-09 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69605 | 0.69605 | 0.69605 | 0.0 | 87.28 Neigh | 0.017303 | 0.017303 | 0.017303 | 0.0 | 2.17 Comm | 0.021477 | 0.021477 | 0.021477 | 0.0 | 2.69 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.02 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.09 Other | | 0.06171 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1872646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872646 -394.9671 -394.9671 50.396388 6.8910466 -1.9469376 146.24505 -394.9671 0 1872700 -394.96723 -394.96723 -18.569017 -27.49497 -25.180904 -3.0311781 -394.96723 0 1872800 -394.96723 -394.96723 -1.1498835 -1.7262836 -0.11348518 -1.6098819 -394.96723 0 1872900 -394.96723 -394.96723 0.29267548 0.0021739304 0.24382441 0.63202811 -394.96723 0 1873000 -394.96723 -394.96723 0.032646374 -0.076574216 0.029927474 0.14458586 -394.96723 0 1873100 -394.96723 -394.96723 0.0085947552 0.013768394 -0.0047501376 0.016766009 -394.96723 0 1873200 -394.96723 -394.96723 0.021035601 0.00013833111 0.034984735 0.027983737 -394.96723 0 1873300 -394.96723 -394.96723 0.0065733598 0.0073432176 0.0039471083 0.0084297534 -394.96723 0 1873400 -394.96723 -394.96723 0.0010553624 -0.0036831421 0.013584878 -0.0067356484 -394.96723 0 1873500 -394.96723 -394.96723 -0.0001995671 -9.1052123e-05 -0.00047261371 -3.5035476e-05 -394.96723 0 1873600 -394.96723 -394.96723 -2.5014721e-06 -2.8423509e-05 -4.8754009e-06 2.5794493e-05 -394.96723 0 1873700 -394.96723 -394.96723 -1.5660611e-08 -1.2965175e-07 -3.9751954e-08 1.2242187e-07 -394.96723 0 1873800 -394.96723 -394.96723 1.4685287e-08 2.0485407e-08 -2.8322571e-09 2.6402712e-08 -394.96723 0 1873900 -394.96723 -394.96723 7.2710391e-11 -2.6601614e-09 3.2290231e-09 -3.5073056e-10 -394.96723 0 1874000 -394.96723 -394.96723 -3.1150832e-09 -3.5639282e-09 2.7498646e-10 -6.0563077e-09 -394.96723 0 1874085 -394.96723 -394.96723 -1.3564219e-08 -2.4022084e-09 -1.9314512e-08 -1.8975935e-08 -394.96723 0 Loop time of 1.26582 on 1 procs for 1439 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 = -394.96709952 -394.967233747 -394.967233747 Force two-norm initial, final = 0.176958 3.29462e-11 Force max component initial, final = 0.175715 2.321e-11 Final line search alpha, max atom move = 1 2.321e-11 Iterations, force evaluations = 1439 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1142 | 1.1142 | 1.1142 | 0.0 | 88.02 Neigh | 0.01601 | 0.01601 | 0.01601 | 0.0 | 1.26 Comm | 0.033486 | 0.033486 | 0.033486 | 0.0 | 2.65 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.02 Modify | 0.0012307 | 0.0012307 | 0.0012307 | 0.0 | 0.10 Other | | 0.1007 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1874085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874085 -394.96036 -394.96036 75.175297 28.489228 55.073352 141.96331 -394.96036 0 1874100 -394.96043 -394.96043 17.270173 33.057136 5.4965751 13.256809 -394.96043 0 1874200 -394.96047 -394.96047 0.021714986 0.057733307 0.063554782 -0.056143131 -394.96047 0 1874300 -394.96047 -394.96047 0.073125659 0.2312749 -0.22055341 0.20865549 -394.96047 0 1874400 -394.96047 -394.96047 0.0079412068 0.020901901 0.0015180327 0.0014036863 -394.96047 0 1874500 -394.96047 -394.96047 -5.0411275e-06 0.00019405269 7.8962029e-05 -0.0002881381 -394.96047 0 1874523 -394.96047 -394.96047 3.9230075e-06 7.4596185e-08 8.0143113e-06 3.6801151e-06 -394.96047 0 Loop time of 0.385457 on 1 procs for 438 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.960355406 -394.960468495 -394.960468495 Force two-norm initial, final = 0.186849 1.24113e-08 Force max component initial, final = 0.170585 9.63124e-09 Final line search alpha, max atom move = 1 9.63124e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3359 | 0.3359 | 0.3359 | 0.0 | 87.14 Neigh | 0.0085926 | 0.0085926 | 0.0085926 | 0.0 | 2.23 Comm | 0.01033 | 0.01033 | 0.01033 | 0.0 | 2.68 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.10 Other | | 0.03015 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1874523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874523 -394.9674 -394.9674 75.6198 23.571323 95.14521 108.14287 -394.9674 0 1874600 -394.96747 -394.96747 -4.1420053 -8.9640233 -2.9037145 -0.55827799 -394.96747 0 1874700 -394.96747 -394.96747 -0.051175257 0.045860448 -0.65728428 0.45789806 -394.96747 0 1874800 -394.96747 -394.96747 -0.60130618 -0.64219367 -0.68718976 -0.4745351 -394.96747 0 1874900 -394.96747 -394.96747 -0.42134366 -1.3914287 0.57862327 -0.45122557 -394.96747 0 1875000 -394.96747 -394.96747 -0.008789771 -0.013404009 -0.010590997 -0.0023743069 -394.96747 0 1875100 -394.96747 -394.96747 0.0010367673 0.003696065 -0.00015481734 -0.0004309458 -394.96747 0 1875200 -394.96747 -394.96747 9.9457708e-07 -6.7309408e-05 -7.6246525e-05 0.00014653966 -394.96747 0 1875300 -394.96747 -394.96747 3.5968824e-08 8.8966372e-08 -7.1575248e-09 2.6097626e-08 -394.96747 0 1875400 -394.96747 -394.96747 8.6568612e-09 1.0626767e-08 9.2772012e-09 6.0666157e-09 -394.96747 0 1875500 -394.96747 -394.96747 -1.6744026e-09 -1.2496724e-09 -1.4869999e-09 -2.2865354e-09 -394.96747 0 1875539 -394.96747 -394.96747 3.2665438e-09 5.8979033e-09 2.3632802e-09 1.538448e-09 -394.96747 0 Loop time of 0.915023 on 1 procs for 1016 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.967404233 -394.967471402 -394.967471402 Force two-norm initial, final = 0.176076 7.8804e-12 Force max component initial, final = 0.129961 7.08887e-12 Final line search alpha, max atom move = 1 7.08887e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80636 | 0.80636 | 0.80636 | 0.0 | 88.12 Neigh | 0.0079565 | 0.0079565 | 0.0079565 | 0.0 | 0.87 Comm | 0.024316 | 0.024316 | 0.024316 | 0.0 | 2.66 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.0009582 | 0.0009582 | 0.0009582 | 0.0 | 0.10 Other | | 0.07524 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1875539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875539 -394.98525 -394.98525 41.501251 -14.98385 100.03665 39.450955 -394.98525 0 1875600 -394.98532 -394.98532 -1.0245523 -0.11075346 -1.473433 -1.4894704 -394.98532 0 1875700 -394.98532 -394.98532 -1.0567009 -0.8088964 -1.878522 -0.4826842 -394.98532 0 1875800 -394.98532 -394.98532 -0.67608802 -1.2701969 -0.93275518 0.17468801 -394.98532 0 1875900 -394.98532 -394.98532 0.63152666 0.42410758 0.90987737 0.56059502 -394.98532 0 1876000 -394.98532 -394.98532 -0.34696783 -0.32842279 -0.36520871 -0.34727199 -394.98532 0 1876100 -394.98532 -394.98532 0.099184378 0.0037109887 0.079693522 0.21414863 -394.98532 0 1876200 -394.98532 -394.98532 -0.066780702 -0.045331433 -0.061404273 -0.093606399 -394.98532 0 1876300 -394.98532 -394.98532 0.024104628 0.028040404 0.024435944 0.019837536 -394.98532 0 1876400 -394.98532 -394.98532 0.014156494 0.023228438 0.01117641 0.0080646325 -394.98532 0 1876500 -394.98532 -394.98532 0.0037122126 0.018176104 0.0026280544 -0.0096675202 -394.98532 0 1876600 -394.98532 -394.98532 0.00014368274 0.0015556194 -0.0017813819 0.00065681076 -394.98532 0 1876700 -394.98532 -394.98532 8.7882985e-06 1.1445863e-05 7.6954204e-06 7.2236123e-06 -394.98532 0 1876800 -394.98532 -394.98532 3.3910873e-07 3.0954603e-07 2.6745857e-07 4.4032157e-07 -394.98532 0 1876854 -394.98532 -394.98532 -9.2455553e-11 2.2628413e-09 -1.3337082e-08 1.0796874e-08 -394.98532 0 Loop time of 1.18091 on 1 procs for 1315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.985249531 -394.985319521 -394.985319521 Force two-norm initial, final = 0.133076 2.11825e-11 Force max component initial, final = 0.120232 1.60284e-11 Final line search alpha, max atom move = 1 1.60284e-11 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0479 | 1.0479 | 1.0479 | 0.0 | 88.74 Neigh | 0.0033231 | 0.0033231 | 0.0033231 | 0.0 | 0.28 Comm | 0.03122 | 0.03122 | 0.03122 | 0.0 | 2.64 Output | 0.00025535 | 0.00025535 | 0.00025535 | 0.0 | 0.02 Modify | 0.0012012 | 0.0012012 | 0.0012012 | 0.0 | 0.10 Other | | 0.09702 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1876854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876854 -395.01019 -395.01019 -14.317417 -67.762042 76.873448 -52.063658 -395.01019 0 1876900 -395.01046 -395.01046 1.9150656 1.8279323 1.9755493 1.9417152 -395.01046 0 1877000 -395.01047 -395.01047 0.51631944 0.4814797 0.71407942 0.35339919 -395.01047 0 1877100 -395.01047 -395.01047 -0.58017022 -0.60008115 -1.4100141 0.26958461 -395.01047 0 1877200 -395.01047 -395.01047 -0.079917225 -0.12233104 -0.021026404 -0.096394226 -395.01047 0 1877300 -395.01047 -395.01047 -0.0057613081 0.022756237 -0.027662426 -0.012377736 -395.01047 0 1877395 -395.01047 -395.01047 -0.00066505906 -0.0027040194 0.0037625644 -0.0030537222 -395.01047 0 Loop time of 0.467031 on 1 procs for 541 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 = -395.010192308 -395.010466431 -395.010466431 Force two-norm initial, final = 0.146057 7.96846e-06 Force max component initial, final = 0.0923963 4.52137e-06 Final line search alpha, max atom move = 1 4.52137e-06 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40837 | 0.40837 | 0.40837 | 0.0 | 87.44 Neigh | 0.0086229 | 0.0086229 | 0.0086229 | 0.0 | 1.85 Comm | 0.012671 | 0.012671 | 0.012671 | 0.0 | 2.71 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.02 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.11 Other | | 0.03679 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1877395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877395 -395.03949 -395.03949 -83.841668 -119.67408 40.173799 -172.02473 -395.03949 0 1877400 -395.03995 -395.03995 -152.34903 127.80808 -395.2291 -189.62607 -395.03995 0 1877500 -395.04047 -395.04047 -0.30660097 -0.26066045 0.086127808 -0.74527027 -395.04047 0 1877600 -395.04049 -395.04049 -0.62597132 0.03556143 -1.5233532 -0.39012224 -395.04049 0 1877700 -395.04049 -395.04049 0.077897618 -0.20700133 0.16757139 0.2731228 -395.04049 0 1877800 -395.04049 -395.04049 0.0047705468 0.054341085 -0.059190777 0.019161332 -395.04049 0 1877900 -395.04049 -395.04049 0.016293906 0.0227192 0.010912323 0.015250195 -395.04049 0 1878000 -395.04049 -395.04049 1.8406919e-05 -1.2674047e-05 -8.3658906e-05 0.00015155371 -395.04049 0 1878100 -395.04049 -395.04049 3.1739786e-08 -2.1204666e-07 6.965139e-07 -3.8924789e-07 -395.04049 0 1878200 -395.04049 -395.04049 4.1870045e-08 4.5333848e-08 3.9809013e-08 4.0467275e-08 -395.04049 0 1878279 -395.04049 -395.04049 6.7943218e-09 6.7068579e-09 5.5305966e-09 8.145511e-09 -395.04049 0 Loop time of 0.798533 on 1 procs for 884 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039492502 -395.040491223 -395.040491223 Force two-norm initial, final = 0.26846 1.55859e-11 Force max component initial, final = 0.206748 9.79007e-12 Final line search alpha, max atom move = 1 9.79007e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68546 | 0.68546 | 0.68546 | 0.0 | 85.84 Neigh | 0.027614 | 0.027614 | 0.027614 | 0.0 | 3.46 Comm | 0.02194 | 0.02194 | 0.02194 | 0.0 | 2.75 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.02 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.10 Other | | 0.06257 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1878279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878279 -395.07302 -395.07302 -136.28646 -134.26508 -1.4704261 -273.12388 -395.07302 0 1878300 -395.07451 -395.07451 -10.763331 -8.8870963 -14.777297 -8.6256004 -395.07451 0 1878400 -395.07476 -395.07476 -0.83933458 3.2780481 -5.5936344 -0.20241743 -395.07476 0 1878500 -395.07477 -395.07477 1.1059255 -0.19832425 1.3670428 2.1490578 -395.07477 0 1878600 -395.07477 -395.07477 0.7040355 0.99540907 0.95936325 0.15733417 -395.07477 0 1878700 -395.07477 -395.07477 -0.012401479 0.14212702 -0.072206397 -0.10712506 -395.07477 0 1878800 -395.07477 -395.07477 -0.037561364 -0.0189473 -0.0097290556 -0.084007737 -395.07477 0 1878900 -395.07477 -395.07477 0.06024149 0.056647704 0.036584667 0.087492098 -395.07477 0 1879000 -395.07477 -395.07477 4.8078155e-05 0.00079835872 0.00013175661 -0.00078588087 -395.07477 0 1879100 -395.07477 -395.07477 0.00075503459 0.00030739752 0.00042430196 0.0015334043 -395.07477 0 1879200 -395.07477 -395.07477 8.7955318e-05 0.00012602721 3.1041301e-06 0.00013473461 -395.07477 0 1879300 -395.07477 -395.07477 7.6046335e-06 1.1440172e-05 5.2190186e-06 6.15471e-06 -395.07477 0 1879400 -395.07477 -395.07477 1.358062e-07 7.905763e-08 9.8153981e-08 2.3020698e-07 -395.07477 0 1879440 -395.07477 -395.07477 9.4980983e-09 1.388485e-08 6.8239015e-09 7.7855437e-09 -395.07477 0 Loop time of 1.09257 on 1 procs for 1161 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 = -395.073023495 -395.074771542 -395.074771542 Force two-norm initial, final = 0.380544 2.12613e-11 Force max component initial, final = 0.328184 1.66805e-11 Final line search alpha, max atom move = 1 1.66805e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95145 | 0.95145 | 0.95145 | 0.0 | 87.08 Neigh | 0.02703 | 0.02703 | 0.02703 | 0.0 | 2.47 Comm | 0.028538 | 0.028538 | 0.028538 | 0.0 | 2.61 Output | 0.00021648 | 0.00021648 | 0.00021648 | 0.0 | 0.02 Modify | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.10 Other | | 0.08429 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1879440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879440 -395.10622 -395.10622 -101.28677 -52.912109 -39.531976 -211.41623 -395.10622 0 1879500 -395.10707 -395.10707 -7.3949117 -10.075985 2.2287978 -14.337548 -395.10707 0 1879600 -395.1071 -395.1071 0.66594734 0.58260233 0.66145492 0.75378476 -395.1071 0 1879700 -395.1071 -395.1071 0.44744539 0.44977139 0.79871581 0.093848982 -395.1071 0 1879800 -395.1071 -395.1071 0.11098287 0.18690151 0.14606018 -1.3081912e-05 -395.1071 0 1879900 -395.1071 -395.1071 -0.094517591 -0.10799991 0.073410592 -0.24896346 -395.1071 0 1880000 -395.1071 -395.1071 0.023445179 0.040980687 -0.036324564 0.065679415 -395.1071 0 1880055 -395.1071 -395.1071 -0.018295969 -0.03298633 -0.027589771 0.005688195 -395.1071 0 Loop time of 0.596734 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.106217117 -395.107096687 -395.107096687 Force two-norm initial, final = 0.277451 5.52425e-05 Force max component initial, final = 0.253962 3.96155e-05 Final line search alpha, max atom move = 1 3.96155e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51085 | 0.51085 | 0.51085 | 0.0 | 85.61 Neigh | 0.020992 | 0.020992 | 0.020992 | 0.0 | 3.52 Comm | 0.016528 | 0.016528 | 0.016528 | 0.0 | 2.77 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.02 Modify | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.09 Other | | 0.0477 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 52 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 : 1880055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880055 -395.12972 -395.12972 -70.681037 12.834057 -71.238046 -153.63912 -395.12972 0 1880100 -395.13013 -395.13013 -4.8155741 1.9850177 -12.865374 -3.5663656 -395.13013 0 1880200 -395.13015 -395.13015 0.013626943 -0.15925252 0.17152026 0.028613088 -395.13015 0 1880300 -395.13015 -395.13015 0.086930972 -0.12760093 0.21992076 0.16847309 -395.13015 0 1880400 -395.13015 -395.13015 -0.016543662 -0.059982525 0.029058707 -0.018707167 -395.13015 0 1880500 -395.13015 -395.13015 -0.0028510027 -0.0018563859 -0.0030350708 -0.0036615513 -395.13015 0 1880600 -395.13015 -395.13015 -0.0039000473 0.0006391789 -0.0050439495 -0.0072953713 -395.13015 0 1880700 -395.13015 -395.13015 -0.00036258625 -0.00026387916 -0.003668654 0.0028447744 -395.13015 0 1880800 -395.13015 -395.13015 -0.00018766883 -0.00025024393 -9.5884373e-05 -0.00021687817 -395.13015 0 1880900 -395.13015 -395.13015 1.9139671e-07 -4.024361e-07 1.6835429e-06 -7.0691666e-07 -395.13015 0 1881000 -395.13015 -395.13015 -2.2592102e-09 -1.7306591e-08 9.6998052e-09 8.2915552e-10 -395.13015 0 1881024 -395.13015 -395.13015 -2.6886107e-09 -4.9755686e-09 -1.1728296e-09 -1.917434e-09 -395.13015 0 Loop time of 1.06174 on 1 procs for 969 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129718759 -395.130153672 -395.130153672 Force two-norm initial, final = 0.211108 8.19595e-12 Force max component initial, final = 0.184522 5.9742e-12 Final line search alpha, max atom move = 1 5.9742e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93096 | 0.93096 | 0.93096 | 0.0 | 87.68 Neigh | 0.01952 | 0.01952 | 0.01952 | 0.0 | 1.84 Comm | 0.036863 | 0.036863 | 0.036863 | 0.0 | 3.47 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.09 Other | | 0.07327 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15626 ave 15626 max 15626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15626 Ave neighs/atom = 134.707 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 : 1881024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881024 -395.14092 -395.14092 -18.847153 124.3707 -82.489172 -98.422988 -395.14092 0 1881100 -395.14111 -395.14111 -3.0908109 -3.5791192 -5.1765549 -0.51675847 -395.14111 0 1881200 -395.14112 -395.14112 2.9199976 4.3894435 2.7205345 1.6500149 -395.14112 0 1881300 -395.14112 -395.14112 0.43121629 0.21147677 0.43893184 0.64324028 -395.14112 0 1881400 -395.14112 -395.14112 0.08361919 0.10967565 0.059508903 0.081673014 -395.14112 0 1881500 -395.14112 -395.14112 0.14516618 0.027927622 0.22466657 0.18290436 -395.14112 0 1881600 -395.14112 -395.14112 0.06909317 0.054890956 0.1181413 0.034247254 -395.14112 0 1881700 -395.14112 -395.14112 0.031865836 0.036582927 0.014458969 0.044555611 -395.14112 0 1881800 -395.14112 -395.14112 0.028416279 0.057663401 -0.019288385 0.046873821 -395.14112 0 1881900 -395.14112 -395.14112 -0.0045662769 -0.00016657156 -0.0059738329 -0.0075584262 -395.14112 0 1882000 -395.14112 -395.14112 -6.3445065e-06 -7.1907131e-05 -6.5696525e-05 0.00011857014 -395.14112 0 1882100 -395.14112 -395.14112 2.0823991e-08 2.2463738e-07 -2.5605928e-07 9.3893868e-08 -395.14112 0 1882200 -395.14112 -395.14112 5.5914018e-09 -5.3082261e-09 1.650377e-08 5.5786621e-09 -395.14112 0 1882283 -395.14112 -395.14112 4.4555654e-10 8.87152e-10 5.0216425e-10 -5.2646613e-11 -395.14112 0 Loop time of 1.16685 on 1 procs for 1259 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.140917249 -395.14111872 -395.14111872 Force two-norm initial, final = 0.217197 1.46235e-12 Force max component initial, final = 0.14935 1.06501e-12 Final line search alpha, max atom move = 1 1.06501e-12 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0287 | 1.0287 | 1.0287 | 0.0 | 88.16 Neigh | 0.0098348 | 0.0098348 | 0.0098348 | 0.0 | 0.84 Comm | 0.031335 | 0.031335 | 0.031335 | 0.0 | 2.69 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.02 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.10 Other | | 0.09555 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1882283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882283 -395.13978 -395.13978 61.617968 265.26088 -74.031554 -6.3754253 -395.13978 0 1882300 -395.13986 -395.13986 6.9347641 4.8901458 1.4410303 14.473116 -395.13986 0 1882400 -395.13986 -395.13986 -0.5131424 -0.92507605 -0.34519039 -0.26916077 -395.13986 0 1882500 -395.13986 -395.13986 0.039516087 -0.30334358 -0.28220886 0.7041007 -395.13986 0 1882591 -395.13986 -395.13986 -0.00029105828 0.016883306 -0.031830905 0.014074424 -395.13986 0 Loop time of 0.289873 on 1 procs for 308 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.139783976 -395.139863623 -395.139863623 Force two-norm initial, final = 0.330923 5.25984e-05 Force max component initial, final = 0.318517 3.82325e-05 Final line search alpha, max atom move = 1 3.82325e-05 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25444 | 0.25444 | 0.25444 | 0.0 | 87.78 Neigh | 0.003535 | 0.003535 | 0.003535 | 0.0 | 1.22 Comm | 0.0079727 | 0.0079727 | 0.0079727 | 0.0 | 2.75 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.02 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.10 Other | | 0.0236 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1882591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882591 -395.12836 -395.12836 89.925719 269.30375 -72.356562 72.829973 -395.12836 0 1882600 -395.12854 -395.12854 10.943226 10.050464 -2.2174647 24.99668 -395.12854 0 1882700 -395.12859 -395.12859 -1.3483137 -0.64124357 -3.1379291 -0.26576849 -395.12859 0 1882800 -395.12859 -395.12859 -0.11813815 -0.037468489 0.34884062 -0.66578659 -395.12859 0 1882900 -395.12859 -395.12859 -0.027147929 -0.03780791 -0.021346203 -0.022289674 -395.12859 0 1883000 -395.12859 -395.12859 0.0012334206 0.0018837309 0.0021053037 -0.00028877278 -395.12859 0 1883100 -395.12859 -395.12859 -0.00035310623 -0.00085474137 -0.0012357412 0.0010311639 -395.12859 0 Loop time of 0.492856 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 = -395.128355991 -395.128587478 -395.128587478 Force two-norm initial, final = 0.347917 2.23819e-06 Force max component initial, final = 0.323396 1.48451e-06 Final line search alpha, max atom move = 1 1.48451e-06 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42133 | 0.42133 | 0.42133 | 0.0 | 85.49 Neigh | 0.018188 | 0.018188 | 0.018188 | 0.0 | 3.69 Comm | 0.013507 | 0.013507 | 0.013507 | 0.0 | 2.74 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.02 Modify | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.10 Other | | 0.03924 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 42 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 : 1883100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883100 -395.11005 -395.11005 88.779049 205.58121 -72.35499 133.11093 -395.11005 0 1883200 -395.11057 -395.11057 2.119169 -3.2835647 3.8821961 5.7588757 -395.11057 0 1883300 -395.11057 -395.11057 0.64231508 0.83473174 0.76494076 0.32727272 -395.11057 0 1883400 -395.11057 -395.11057 0.012267194 0.032081818 0.0037740682 0.00094569661 -395.11057 0 1883500 -395.11057 -395.11057 0.032555513 0.032100821 0.014944471 0.050621246 -395.11057 0 1883600 -395.11057 -395.11057 -0.00058477197 -0.00086243322 -0.00010735732 -0.00078452536 -395.11057 0 1883700 -395.11057 -395.11057 -0.00031442302 -0.00031104505 -0.00031205623 -0.00032016777 -395.11057 0 1883800 -395.11057 -395.11057 -0.00044748645 -0.00033334875 -0.00055003785 -0.00045907275 -395.11057 0 1883900 -395.11057 -395.11057 -8.5094103e-08 -2.2777759e-06 -2.4215611e-06 4.4440546e-06 -395.11057 0 1884000 -395.11057 -395.11057 4.6269001e-09 4.4215532e-09 3.7946996e-09 5.6644475e-09 -395.11057 0 1884031 -395.11057 -395.11057 -5.0301039e-09 -2.1953778e-08 5.9013618e-09 9.6210484e-10 -395.11057 0 Loop time of 0.871456 on 1 procs for 931 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 = -395.110045369 -395.110570794 -395.110570794 Force two-norm initial, final = 0.31271 2.74126e-11 Force max component initial, final = 0.246914 2.63659e-11 Final line search alpha, max atom move = 1 2.63659e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76472 | 0.76472 | 0.76472 | 0.0 | 87.75 Neigh | 0.010544 | 0.010544 | 0.010544 | 0.0 | 1.21 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 2.70 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00091553 | 0.00091553 | 0.00091553 | 0.0 | 0.11 Other | | 0.07155 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1884031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884031 -395.08608 -395.08608 70.296099 113.79997 -65.944435 163.03276 -395.08608 0 1884100 -395.0868 -395.0868 -1.6737517 -2.5141917 1.7432763 -4.2503396 -395.0868 0 1884200 -395.08681 -395.08681 1.6166851 1.2473991 0.88870565 2.7139505 -395.08681 0 1884300 -395.08681 -395.08681 0.61908287 0.3984771 0.33256893 1.1262026 -395.08681 0 1884400 -395.08681 -395.08681 0.018901546 0.10673251 0.12682398 -0.17685185 -395.08681 0 1884500 -395.08681 -395.08681 0.098436915 0.15664574 0.15317494 -0.014509934 -395.08681 0 1884600 -395.08681 -395.08681 0.33709823 0.30842019 0.21806679 0.48480771 -395.08681 0 1884700 -395.08681 -395.08681 -0.071379055 -0.057757586 -0.058772715 -0.097606864 -395.08681 0 1884800 -395.08681 -395.08681 0.00090339387 0.0011675381 -0.00022019553 0.0017628391 -395.08681 0 1884900 -395.08681 -395.08681 2.2842771e-06 -2.6142466e-05 -4.7288648e-06 3.7724162e-05 -395.08681 0 1885000 -395.08681 -395.08681 1.2062164e-06 5.3986773e-07 1.3479699e-06 1.7308116e-06 -395.08681 0 1885100 -395.08681 -395.08681 7.215938e-09 -4.4938094e-08 5.4450584e-08 1.2135324e-08 -395.08681 0 1885185 -395.08681 -395.08681 3.9954687e-09 5.3541912e-09 3.818179e-09 2.814036e-09 -395.08681 0 Loop time of 1.1268 on 1 procs for 1154 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 = -395.086083631 -395.086807497 -395.086807497 Force two-norm initial, final = 0.263228 1.01297e-11 Force max component initial, final = 0.195846 6.43211e-12 Final line search alpha, max atom move = 1 6.43211e-12 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9724 | 0.9724 | 0.9724 | 0.0 | 86.30 Neigh | 0.030264 | 0.030264 | 0.030264 | 0.0 | 2.69 Comm | 0.030638 | 0.030638 | 0.030638 | 0.0 | 2.72 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0011258 | 0.0011258 | 0.0011258 | 0.0 | 0.10 Other | | 0.09214 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 60 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 : 1885185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885185 -395.05433 -395.05433 16.699393 -44.12296 -57.063143 151.28428 -395.05433 0 1885200 -395.05494 -395.05494 1.8781252 -8.1849098 18.514756 -4.6954707 -395.05494 0 1885300 -395.05502 -395.05502 0.43867646 0.43514227 0.4615132 0.4193739 -395.05502 0 1885400 -395.05502 -395.05502 -1.0793998 -0.97593626 -0.10326863 -2.1589946 -395.05502 0 1885500 -395.05502 -395.05502 0.071876609 0.029412836 0.17486671 0.011350287 -395.05502 0 1885600 -395.05502 -395.05502 0.0013815131 -0.024114246 0.0071907721 0.021068013 -395.05502 0 1885700 -395.05502 -395.05502 0.011693952 0.0015208744 0.01575253 0.017808451 -395.05502 0 1885800 -395.05502 -395.05502 0.0018691996 0.0020558526 0.0034318665 0.00011987968 -395.05502 0 1885900 -395.05502 -395.05502 -0.00024566742 0.0043625746 0.00086611799 -0.0059656948 -395.05502 0 1886000 -395.05502 -395.05502 -2.5995564e-05 -1.922638e-05 -2.8678638e-05 -3.0081676e-05 -395.05502 0 1886100 -395.05502 -395.05502 -9.3652557e-10 1.5829262e-10 -2.3141499e-09 -6.5371946e-10 -395.05502 0 1886182 -395.05502 -395.05502 6.9317601e-09 2.1388608e-08 -1.8808557e-09 1.2875279e-09 -395.05502 0 Loop time of 1.172 on 1 procs for 997 steps with 116 atoms 80.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.054331748 -395.05502336 -395.05502336 Force two-norm initial, final = 0.216794 2.60217e-11 Force max component initial, final = 0.181759 2.57014e-11 Final line search alpha, max atom move = 1 2.57014e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0204 | 1.0204 | 1.0204 | 0.0 | 87.06 Neigh | 0.021083 | 0.021083 | 0.021083 | 0.0 | 1.80 Comm | 0.02565 | 0.02565 | 0.02565 | 0.0 | 2.19 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.014647 | 0.014647 | 0.014647 | 0.0 | 1.25 Other | | 0.09004 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1886182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886182 -395.01233 -395.01233 -37.852404 -216.99329 -44.351156 147.78723 -395.01233 0 1886200 -395.01304 -395.01304 0.90037798 6.5851598 5.7358186 -9.6198445 -395.01304 0 1886300 -395.01311 -395.01311 0.32826961 -0.46670473 1.640753 -0.18923939 -395.01311 0 1886400 -395.01311 -395.01311 0.12195667 0.087062154 -0.20237587 0.48118372 -395.01311 0 1886500 -395.01311 -395.01311 0.19944101 0.47157879 -0.082332206 0.20907644 -395.01311 0 1886600 -395.01311 -395.01311 0.038645503 -0.020592477 0.038229661 0.098299325 -395.01311 0 1886700 -395.01311 -395.01311 0.072162569 0.0087145144 0.097979048 0.10979415 -395.01311 0 1886800 -395.01311 -395.01311 -0.0043889697 -0.0046010736 -0.0042229214 -0.0043429142 -395.01311 0 1886900 -395.01311 -395.01311 0.0014242558 0.00043796435 0.0022406646 0.0015941384 -395.01311 0 1887000 -395.01311 -395.01311 8.6203882e-06 8.5157026e-06 8.6832731e-06 8.6621889e-06 -395.01311 0 1887100 -395.01311 -395.01311 -7.8223496e-07 -8.3096608e-07 -8.2554178e-07 -6.9019702e-07 -395.01311 0 1887200 -395.01311 -395.01311 3.463309e-08 2.3321398e-08 4.403501e-08 3.6542863e-08 -395.01311 0 1887234 -395.01311 -395.01311 5.4522476e-09 5.7034688e-09 3.7698687e-09 6.8834054e-09 -395.01311 0 Loop time of 0.995653 on 1 procs for 1052 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 = -395.012329636 -395.013114962 -395.013114962 Force two-norm initial, final = 0.330957 1.21037e-11 Force max component initial, final = 0.260722 8.26831e-12 Final line search alpha, max atom move = 1 8.26831e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8683 | 0.8683 | 0.8683 | 0.0 | 87.21 Neigh | 0.018816 | 0.018816 | 0.018816 | 0.0 | 1.89 Comm | 0.027002 | 0.027002 | 0.027002 | 0.0 | 2.71 Output | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.02 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.10 Other | | 0.08031 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1887234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887234 -394.96172 -394.96172 4.9477389 -212.75643 -17.620039 245.21969 -394.96172 0 1887300 -394.96344 -394.96344 4.9796623 4.4967289 6.1422781 4.2999798 -394.96344 0 1887400 -394.96347 -394.96347 -0.70385325 -2.131157 -0.64260879 0.662206 -394.96347 0 1887500 -394.96347 -394.96347 0.067209987 0.038915217 0.050906038 0.1118087 -394.96347 0 1887600 -394.96347 -394.96347 0.037089371 0.048830529 0.039528039 0.022909544 -394.96347 0 1887700 -394.96347 -394.96347 0.011477397 -0.087325644 0.064019758 0.057738077 -394.96347 0 1887800 -394.96347 -394.96347 0.0027990361 0.0026434519 0.0018334798 0.0039201766 -394.96347 0 1887898 -394.96347 -394.96347 0.00034796248 -0.00032257111 0.0013777322 -1.1273622e-05 -394.96347 0 Loop time of 0.678533 on 1 procs for 664 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 = -394.961716479 -394.96346898 -394.96346898 Force two-norm initial, final = 0.408705 3.0419e-06 Force max component initial, final = 0.294632 1.65534e-06 Final line search alpha, max atom move = 1 1.65534e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58102 | 0.58102 | 0.58102 | 0.0 | 85.63 Neigh | 0.026139 | 0.026139 | 0.026139 | 0.0 | 3.85 Comm | 0.018431 | 0.018431 | 0.018431 | 0.0 | 2.72 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.02 Modify | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.10 Other | | 0.05215 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 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 : 1887898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887898 -394.91159 -394.91159 100.28259 -71.439138 5.4145666 366.87233 -394.91159 0 1887900 -394.91174 -394.91174 -9.8372455 26.691714 16.649201 -72.852651 -394.91174 0 1888000 -394.9147 -394.9147 5.7675788 10.942221 4.8030985 1.5574171 -394.9147 0 1888100 -394.91474 -394.91474 -0.41770237 -0.77052098 -0.34608392 -0.13650221 -394.91474 0 1888200 -394.91474 -394.91474 0.22523127 0.19323879 0.30773013 0.17472491 -394.91474 0 1888300 -394.91474 -394.91474 0.16584327 -0.16254049 0.31202105 0.34804927 -394.91474 0 1888400 -394.91474 -394.91474 0.0088421638 0.012801439 -0.002426803 0.016151855 -394.91474 0 1888500 -394.91474 -394.91474 0.00048013256 0.00096090133 1.7403817e-06 0.00047775596 -394.91474 0 1888600 -394.91474 -394.91474 0.00026908841 0.00026592165 0.0002660385 0.00027530507 -394.91474 0 1888700 -394.91474 -394.91474 -5.0551173e-08 -9.8116961e-07 -4.0014283e-07 1.2296589e-06 -394.91474 0 1888718 -394.91474 -394.91474 7.4909615e-09 3.5064763e-09 3.1757906e-09 1.5790618e-08 -394.91474 0 Loop time of 0.800557 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 = -394.911589878 -394.914735735 -394.914735735 Force two-norm initial, final = 0.476374 4.03993e-11 Force max component initial, final = 0.440843 1.89718e-11 Final line search alpha, max atom move = 1 1.89718e-11 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.685 | 0.685 | 0.685 | 0.0 | 85.57 Neigh | 0.029395 | 0.029395 | 0.029395 | 0.0 | 3.67 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 2.77 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.02 Modify | 0.00079966 | 0.00079966 | 0.00079966 | 0.0 | 0.10 Other | | 0.063 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1888718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888718 -394.86794 -394.86794 105.13045 -21.854309 1.7839482 335.46172 -394.86794 0 1888800 -394.87036 -394.87036 -11.469885 -4.2404697 -20.588366 -9.5808185 -394.87036 0 1888900 -394.87039 -394.87039 -0.70735898 -3.7394936 1.0632999 0.55411674 -394.87039 0 1889000 -394.87039 -394.87039 -0.23348559 0.51341719 -1.3208264 0.10695246 -394.87039 0 1889100 -394.8704 -394.8704 0.056207182 0.043864214 0.17340423 -0.048646903 -394.8704 0 1889200 -394.8704 -394.8704 -0.03843845 0.042128605 -0.042951678 -0.11449228 -394.8704 0 1889300 -394.8704 -394.8704 -0.0082732119 -0.013062084 -0.0056217455 -0.0061358068 -394.8704 0 1889400 -394.8704 -394.8704 -0.014433422 0.00074374471 -0.02388459 -0.020159421 -394.8704 0 1889500 -394.8704 -394.8704 1.1836955e-05 0.00027350158 -0.00078312382 0.00054513311 -394.8704 0 1889600 -394.8704 -394.8704 -2.8335601e-06 -1.9619158e-06 -3.7046923e-06 -2.8340722e-06 -394.8704 0 1889700 -394.8704 -394.8704 1.6463578e-07 9.934714e-08 9.6802292e-08 2.9775791e-07 -394.8704 0 1889800 -394.8704 -394.8704 2.4431799e-08 1.2823936e-08 2.3001589e-08 3.7469872e-08 -394.8704 0 1889900 -394.8704 -394.8704 -6.3963207e-10 1.1151792e-10 -1.2954258e-09 -7.3498838e-10 -394.8704 0 1889965 -394.8704 -394.8704 5.7268903e-09 9.0399769e-09 8.0395471e-10 7.3367394e-09 -394.8704 0 Loop time of 1.19387 on 1 procs for 1247 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 = -394.86794177 -394.870395112 -394.870395112 Force two-norm initial, final = 0.428722 1.4106e-11 Force max component initial, final = 0.403205 1.08694e-11 Final line search alpha, max atom move = 1 1.08694e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0444 | 1.0444 | 1.0444 | 0.0 | 87.48 Neigh | 0.025131 | 0.025131 | 0.025131 | 0.0 | 2.10 Comm | 0.030884 | 0.030884 | 0.030884 | 0.0 | 2.59 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.02 Modify | 0.0011568 | 0.0011568 | 0.0011568 | 0.0 | 0.10 Other | | 0.09202 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1889965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889965 -394.82781 -394.82781 105.10012 -1.6990673 -3.8763138 320.87574 -394.82781 0 1890000 -394.82971 -394.82971 12.473198 23.741586 18.616363 -4.9383549 -394.82971 0 1890100 -394.82983 -394.82983 15.216567 21.173149 12.596275 11.880276 -394.82983 0 1890200 -394.82983 -394.82983 0.75954938 0.74302314 0.88416583 0.65145915 -394.82983 0 1890300 -394.82983 -394.82983 -0.26627875 -0.16768877 -0.13413978 -0.49700771 -394.82983 0 1890400 -394.82983 -394.82983 -0.0057768281 -0.012908875 -0.01244661 0.0080250007 -394.82983 0 1890500 -394.82983 -394.82983 0.00038602152 -0.0025593505 0.0038783794 -0.00016096434 -394.82983 0 1890600 -394.82983 -394.82983 -0.0019573967 -0.0042655805 0.00064730055 -0.00225391 -394.82983 0 1890632 -394.82983 -394.82983 -0.00031138275 -0.0010863215 0.0003911494 -0.00023897618 -394.82983 0 Loop time of 0.675371 on 1 procs for 667 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 = -394.827814828 -394.829832588 -394.829832588 Force two-norm initial, final = 0.406689 3.70623e-06 Force max component initial, final = 0.385764 1.3064e-06 Final line search alpha, max atom move = 1 1.3064e-06 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55419 | 0.55419 | 0.55419 | 0.0 | 82.06 Neigh | 0.049202 | 0.049202 | 0.049202 | 0.0 | 7.29 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 2.88 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.09 Other | | 0.05178 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 116 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890632 -394.79208 -394.79208 112.76603 19.017242 -7.5873811 326.86822 -394.79208 0 1890700 -394.79385 -394.79385 17.478447 40.703405 -17.898938 29.630874 -394.79385 0 1890800 -394.79389 -394.79389 0.9060071 0.93649679 0.90570528 0.87581924 -394.79389 0 1890900 -394.79389 -394.79389 -0.35434896 -0.50641457 -0.57195401 0.015321702 -394.79389 0 1891000 -394.79389 -394.79389 0.12414451 0.12279271 0.14364433 0.10599648 -394.79389 0 1891100 -394.79389 -394.79389 -0.10147999 -0.13568179 -0.037068106 -0.13169009 -394.79389 0 1891200 -394.79389 -394.79389 0.012582224 -0.0036473329 0.022365529 0.019028475 -394.79389 0 1891300 -394.79389 -394.79389 -0.011422921 -0.00039924422 -0.0011660993 -0.03270342 -394.79389 0 1891400 -394.79389 -394.79389 -0.010763568 -0.015511777 -0.005421307 -0.011357621 -394.79389 0 1891500 -394.79389 -394.79389 -0.00013244466 -6.2465206e-05 -0.0003791603 4.4291508e-05 -394.79389 0 1891600 -394.79389 -394.79389 -3.6689436e-05 -0.00010340382 -3.1129722e-05 2.4465229e-05 -394.79389 0 1891700 -394.79389 -394.79389 -3.0364713e-07 3.9427702e-07 -1.2715253e-06 -3.3693102e-08 -394.79389 0 1891785 -394.79389 -394.79389 -1.7841316e-08 -8.5379032e-09 -3.3433249e-08 -1.1552795e-08 -394.79389 0 Loop time of 1.06459 on 1 procs for 1153 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 = -394.792077378 -394.793886829 -394.793886829 Force two-norm initial, final = 0.41111 4.56087e-11 Force max component initial, final = 0.393056 4.02135e-11 Final line search alpha, max atom move = 1 4.02135e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91731 | 0.91731 | 0.91731 | 0.0 | 86.17 Neigh | 0.034046 | 0.034046 | 0.034046 | 0.0 | 3.20 Comm | 0.028938 | 0.028938 | 0.028938 | 0.0 | 2.72 Output | 0.00022531 | 0.00022531 | 0.00022531 | 0.0 | 0.02 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.10 Other | | 0.08303 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1891785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891785 -394.76238 -394.76238 121.59436 50.393312 -8.7225248 323.11229 -394.76238 0 1891800 -394.76363 -394.76363 17.789533 18.621252 17.691163 17.056184 -394.76363 0 1891900 -394.76391 -394.76391 -0.2908676 -0.86112176 0.47598728 -0.48746831 -394.76391 0 1892000 -394.76392 -394.76392 -1.011786 -1.3256211 -1.9113689 0.20163215 -394.76392 0 1892100 -394.76392 -394.76392 0.17072165 -0.55163628 0.076289463 0.98751176 -394.76392 0 1892200 -394.76392 -394.76392 -0.00088269071 0.0048258772 0.0019880214 -0.0094619707 -394.76392 0 1892300 -394.76392 -394.76392 -0.00045676607 0.00017518451 -0.0003630639 -0.0011824188 -394.76392 0 1892400 -394.76392 -394.76392 -4.2855451e-05 0.00028676011 -0.00035130157 -6.4024896e-05 -394.76392 0 1892500 -394.76392 -394.76392 -1.8064666e-07 -1.0074835e-07 -2.1137527e-07 -2.2981637e-07 -394.76392 0 1892600 -394.76392 -394.76392 6.1402675e-08 4.9088081e-08 7.3125744e-08 6.1994199e-08 -394.76392 0 1892700 -394.76392 -394.76392 1.9187986e-09 -1.8647252e-12 7.1045063e-09 -1.3462457e-09 -394.76392 0 1892743 -394.76392 -394.76392 -2.7040873e-10 -8.0882017e-10 -1.1366112e-09 1.1342052e-09 -394.76392 0 Loop time of 0.914381 on 1 procs for 958 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 = -394.762375473 -394.763922274 -394.763922274 Force two-norm initial, final = 0.407205 2.89765e-12 Force max component initial, final = 0.388628 1.36749e-12 Final line search alpha, max atom move = 1 1.36749e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77995 | 0.77995 | 0.77995 | 0.0 | 85.30 Neigh | 0.036486 | 0.036486 | 0.036486 | 0.0 | 3.99 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 2.77 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.10 Other | | 0.07157 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 1892743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892743 -394.73972 -394.73972 122.65006 81.32378 -7.852123 294.47851 -394.73972 0 1892800 -394.74083 -394.74083 9.2710863 -6.1665825 27.07711 6.9027313 -394.74083 0 1892900 -394.74087 -394.74087 -2.1133365 1.3479846 -3.451963 -4.2360309 -394.74087 0 1893000 -394.74087 -394.74087 -0.13680773 -0.06978605 -0.17399901 -0.16663813 -394.74087 0 1893100 -394.74087 -394.74087 -0.42744938 -0.61442495 -1.8156458 1.1477226 -394.74087 0 1893200 -394.74087 -394.74087 -0.028920649 -0.14634972 0.067271432 -0.0076836562 -394.74087 0 1893300 -394.74087 -394.74087 -0.0087052009 -0.028091461 0.010641735 -0.0086658763 -394.74087 0 1893400 -394.74087 -394.74087 -0.010120844 -0.013146254 -0.0071835348 -0.010032745 -394.74087 0 1893500 -394.74087 -394.74087 4.0092594e-05 -1.7296407e-05 9.576935e-06 0.00012799725 -394.74087 0 1893600 -394.74087 -394.74087 3.4171658e-07 2.9388008e-07 7.7906866e-07 -4.7798984e-08 -394.74087 0 1893700 -394.74087 -394.74087 3.0806412e-09 4.7782779e-09 6.4518855e-09 -1.9882398e-09 -394.74087 0 1893800 -394.74087 -394.74087 -4.0054412e-10 -3.0048174e-10 -3.884972e-10 -5.1265341e-10 -394.74087 0 1893825 -394.74087 -394.74087 5.3005864e-09 -4.6561361e-10 5.9403426e-09 1.042703e-08 -394.74087 0 Loop time of 1.01043 on 1 procs for 1082 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739719444 -394.740872895 -394.740872895 Force two-norm initial, final = 0.377672 1.5065e-11 Force max component initial, final = 0.354272 1.25438e-11 Final line search alpha, max atom move = 1 1.25438e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87604 | 0.87604 | 0.87604 | 0.0 | 86.70 Neigh | 0.025882 | 0.025882 | 0.025882 | 0.0 | 2.56 Comm | 0.027357 | 0.027357 | 0.027357 | 0.0 | 2.71 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.02 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.10 Other | | 0.07998 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 60 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 : 1893825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893825 -394.72452 -394.72452 109.36066 95.23808 -6.1103279 238.95422 -394.72452 0 1893900 -394.72519 -394.72519 2.0164646 7.657344 -0.27321497 -1.3347352 -394.72519 0 1894000 -394.7252 -394.7252 0.67510012 0.040994543 0.88313726 1.1011685 -394.7252 0 1894100 -394.7252 -394.7252 0.17540826 0.2927968 0.19369249 0.039735499 -394.7252 0 1894200 -394.7252 -394.7252 0.01478519 1.0870085 0.82458515 -1.8672381 -394.7252 0 1894300 -394.7252 -394.7252 0.19688299 -0.0077345216 0.35792185 0.24046165 -394.7252 0 1894400 -394.7252 -394.7252 0.041068069 -0.010264703 0.060589097 0.072879814 -394.7252 0 1894500 -394.7252 -394.7252 0.058139106 0.14245414 0.027336358 0.0046268248 -394.7252 0 1894600 -394.7252 -394.7252 -0.00058146408 -0.0021845073 0.0024653332 -0.0020252182 -394.7252 0 1894700 -394.7252 -394.7252 -0.00052022844 -0.0017826845 0.00052470654 -0.00030270735 -394.7252 0 1894800 -394.7252 -394.7252 3.9610466e-08 5.210652e-05 -1.8589009e-05 -3.339868e-05 -394.7252 0 1894900 -394.7252 -394.7252 -2.8120486e-06 -2.7969382e-06 -2.8074968e-06 -2.8317108e-06 -394.7252 0 1895000 -394.7252 -394.7252 -1.9884443e-08 2.2130982e-09 -7.1369178e-08 9.5027498e-09 -394.7252 0 1895100 -394.7252 -394.7252 -5.1697056e-10 -2.551032e-09 2.414527e-09 -1.4144066e-09 -394.7252 0 1895197 -394.7252 -394.7252 -6.8480194e-10 -4.2106293e-09 1.8706923e-09 2.8553124e-10 -394.7252 0 Loop time of 1.32928 on 1 procs for 1372 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.72452139 -394.725198639 -394.725198639 Force two-norm initial, final = 0.315816 5.75772e-12 Force max component initial, final = 0.28754 5.06738e-12 Final line search alpha, max atom move = 1 5.06738e-12 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1625 | 1.1625 | 1.1625 | 0.0 | 87.46 Neigh | 0.021115 | 0.021115 | 0.021115 | 0.0 | 1.59 Comm | 0.035415 | 0.035415 | 0.035415 | 0.0 | 2.66 Output | 0.00025845 | 0.00025845 | 0.00025845 | 0.0 | 0.02 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.10 Other | | 0.1087 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 52 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 : 1895197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895197 -394.71668 -394.71668 72.308509 73.673437 -7.2052008 150.45729 -394.71668 0 1895200 -394.7167 -394.7167 20.32594 20.378423 22.180957 18.41844 -394.7167 0 1895300 -394.71691 -394.71691 -1.0480761 -1.0053459 -0.90708666 -1.2317958 -394.71691 0 1895400 -394.71691 -394.71691 -0.72955302 -1.2425833 -0.7879137 -0.15816205 -394.71691 0 1895500 -394.71691 -394.71691 0.12458943 0.45337237 -0.16375754 0.084153444 -394.71691 0 1895600 -394.71691 -394.71691 0.020784626 0.015132485 0.033550366 0.013671028 -394.71691 0 1895700 -394.71691 -394.71691 0.00788725 -0.0022468061 0.026528601 -0.00062004469 -394.71691 0 1895743 -394.71691 -394.71691 -0.026922888 -0.037542543 -0.026302641 -0.01692348 -394.71691 0 Loop time of 0.529766 on 1 procs for 546 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 = -394.716679413 -394.716912525 -394.716912525 Force two-norm initial, final = 0.204531 5.92561e-05 Force max component initial, final = 0.181086 4.51879e-05 Final line search alpha, max atom move = 1 4.51879e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45029 | 0.45029 | 0.45029 | 0.0 | 85.00 Neigh | 0.022054 | 0.022054 | 0.022054 | 0.0 | 4.16 Comm | 0.014893 | 0.014893 | 0.014893 | 0.0 | 2.81 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.02 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.10 Other | | 0.04191 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1895743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895743 -394.71569 -394.71569 16.810771 20.102026 -12.077668 42.407955 -394.71569 0 1895800 -394.71571 -394.71571 -0.70456301 -2.0239217 -3.7051698 3.6154025 -394.71571 0 1895900 -394.71571 -394.71571 -1.1083584 -2.2679832 -0.11169175 -0.94540014 -394.71571 0 1896000 -394.71571 -394.71571 -0.66113846 -1.8091348 -0.40266367 0.22838312 -394.71571 0 1896100 -394.71571 -394.71571 -0.014097865 0.095375854 -0.086597939 -0.051071509 -394.71571 0 1896200 -394.71571 -394.71571 0.37288932 -0.084723422 0.66359418 0.53979721 -394.71571 0 1896300 -394.71571 -394.71571 0.0076928948 0.039916993 -0.029675087 0.012836778 -394.71571 0 1896400 -394.71571 -394.71571 0.011296956 -0.0030354784 0.039247449 -0.0023211036 -394.71571 0 1896500 -394.71571 -394.71571 -0.0017854935 -0.0012813175 -0.0012400938 -0.0028350692 -394.71571 0 1896600 -394.71571 -394.71571 -1.2213917e-05 -5.3520468e-05 3.5825447e-05 -1.8946731e-05 -394.71571 0 1896700 -394.71571 -394.71571 -3.7615508e-05 -3.4375103e-05 -5.1989768e-05 -2.6481653e-05 -394.71571 0 1896800 -394.71571 -394.71571 8.3060683e-08 8.1068136e-08 9.600556e-08 7.2108352e-08 -394.71571 0 1896895 -394.71571 -394.71571 1.6643466e-09 7.232868e-10 4.8316994e-09 -5.6194645e-10 -394.71571 0 Loop time of 1.08272 on 1 procs for 1152 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.715685808 -394.715708357 -394.715708357 Force two-norm initial, final = 0.0593159 7.0609e-12 Force max component initial, final = 0.0510475 5.81637e-12 Final line search alpha, max atom move = 1 5.81637e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95347 | 0.95347 | 0.95347 | 0.0 | 88.06 Neigh | 0.0091238 | 0.0091238 | 0.0091238 | 0.0 | 0.84 Comm | 0.028701 | 0.028701 | 0.028701 | 0.0 | 2.65 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.02 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.10 Other | | 0.0901 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1896895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896895 -394.72146 -394.72146 -31.570103 -25.779833 -11.137645 -57.79283 -394.72146 0 1896900 -394.72156 -394.72156 -26.150673 -23.887335 -77.592717 23.028032 -394.72156 0 1897000 -394.7216 -394.7216 0.82098604 -0.17071319 1.1494471 1.4842242 -394.7216 0 1897100 -394.7216 -394.7216 1.4499761 1.6360787 3.240654 -0.52680442 -394.7216 0 1897200 -394.7216 -394.7216 0.29372219 0.41086521 -0.0014741005 0.47177545 -394.7216 0 1897300 -394.7216 -394.7216 -0.41437306 0.025304 -0.8258732 -0.44254997 -394.7216 0 1897400 -394.7216 -394.7216 -0.0029260739 -0.0097114282 0.0081077003 -0.0071744937 -394.7216 0 1897418 -394.7216 -394.7216 -0.013612812 0.0039749027 -0.0031803027 -0.041633035 -394.7216 0 Loop time of 0.487239 on 1 procs for 523 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 = -394.721456369 -394.72159994 -394.72159994 Force two-norm initial, final = 0.0844377 5.99705e-05 Force max component initial, final = 0.0695682 5.01145e-05 Final line search alpha, max atom move = 1 5.01145e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42606 | 0.42606 | 0.42606 | 0.0 | 87.44 Neigh | 0.0075748 | 0.0075748 | 0.0075748 | 0.0 | 1.55 Comm | 0.014082 | 0.014082 | 0.014082 | 0.0 | 2.89 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.03 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.10 Other | | 0.0389 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1897418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897418 -394.73452 -394.73452 -62.266239 -42.810845 -1.9175759 -142.0703 -394.73452 0 1897500 -394.73501 -394.73501 1.8550009 -6.5968662 8.0968112 4.0650578 -394.73501 0 1897600 -394.73502 -394.73502 1.2147817 2.0031308 -0.43075625 2.0719705 -394.73502 0 1897700 -394.73502 -394.73502 0.32573477 0.31473854 0.84359585 -0.1811301 -394.73502 0 1897800 -394.73502 -394.73502 0.042876047 0.10555294 0.091638905 -0.068563703 -394.73502 0 1897899 -394.73502 -394.73502 -0.094865867 -0.043037417 -0.11680941 -0.12475077 -394.73502 0 Loop time of 0.471419 on 1 procs for 481 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 = -394.734519193 -394.735020035 -394.735020035 Force two-norm initial, final = 0.188165 0.000215639 Force max component initial, final = 0.171004 0.000150157 Final line search alpha, max atom move = 1 0.000150157 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39933 | 0.39933 | 0.39933 | 0.0 | 84.71 Neigh | 0.020781 | 0.020781 | 0.020781 | 0.0 | 4.41 Comm | 0.013185 | 0.013185 | 0.013185 | 0.0 | 2.80 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.01 Modify | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.10 Other | | 0.03759 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 48 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 : 1897899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897899 -394.75561 -394.75561 -81.096003 -38.139175 7.9534176 -213.10225 -394.75561 0 1897900 -394.75564 -394.75564 62.286732 81.797923 107.50253 -2.4402561 -394.75564 0 1898000 -394.75658 -394.75658 2.0932145 1.3309047 0.70152738 4.2472114 -394.75658 0 1898100 -394.75659 -394.75659 -0.52024909 -1.3700229 -0.17684649 -0.013877881 -394.75659 0 1898200 -394.75659 -394.75659 0.64484021 1.3445319 0.27236206 0.31762668 -394.75659 0 1898300 -394.75659 -394.75659 -0.051210953 -0.035107939 -0.085849418 -0.032675503 -394.75659 0 1898400 -394.75659 -394.75659 -0.040732595 -0.036843111 -0.062869114 -0.022485561 -394.75659 0 1898500 -394.75659 -394.75659 -0.047751712 -0.037845086 -0.075741509 -0.02966854 -394.75659 0 1898600 -394.75659 -394.75659 -0.028897919 -0.042709599 -0.0073110218 -0.036673136 -394.75659 0 1898700 -394.75659 -394.75659 -0.011671668 -0.0092236257 -0.020889803 -0.0049015749 -394.75659 0 1898800 -394.75659 -394.75659 -0.0062362671 -0.0036609519 -0.0053303295 -0.0097175197 -394.75659 0 1898900 -394.75659 -394.75659 -0.0006862109 -0.0019696859 -1.4664264e-06 -8.7480321e-05 -394.75659 0 1899000 -394.75659 -394.75659 0.00011045063 0.00036812649 -0.00012414035 8.7365741e-05 -394.75659 0 1899100 -394.75659 -394.75659 2.7309419e-09 -3.9657793e-07 6.3065934e-07 -2.2588858e-07 -394.75659 0 1899200 -394.75659 -394.75659 -3.0578877e-08 -4.0622528e-08 -2.1725736e-08 -2.9388368e-08 -394.75659 0 1899229 -394.75659 -394.75659 -2.5795274e-09 -3.8769343e-09 -2.6157613e-09 -1.2458867e-09 -394.75659 0 Loop time of 1.22061 on 1 procs for 1330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.755612087 -394.756590476 -394.756590476 Force two-norm initial, final = 0.272843 7.96247e-12 Force max component initial, final = 0.256466 4.66505e-12 Final line search alpha, max atom move = 1 4.66505e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0718 | 1.0718 | 1.0718 | 0.0 | 87.81 Neigh | 0.015974 | 0.015974 | 0.015974 | 0.0 | 1.31 Comm | 0.03264 | 0.03264 | 0.03264 | 0.0 | 2.67 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.02 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.10 Other | | 0.09871 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1899229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899229 -394.78542 -394.78542 -96.020156 -25.976242 12.071368 -274.1556 -394.78542 0 1899300 -394.7869 -394.7869 1.1750225 -6.4127306 -3.1182441 13.056042 -394.7869 0 1899400 -394.78692 -394.78692 -1.6139708 -2.6853795 -0.72154715 -1.4349857 -394.78692 0 1899500 -394.78692 -394.78692 -0.52138626 -0.75823368 -0.47711946 -0.32880564 -394.78692 0 1899600 -394.78692 -394.78692 -0.067802526 -0.20278493 -0.15542388 0.15480124 -394.78692 0 1899700 -394.78692 -394.78692 -0.12615986 -0.033136064 0.14949795 -0.49484145 -394.78692 0 1899800 -394.78692 -394.78692 -0.027832987 -0.035053115 -0.050996882 0.0025510351 -394.78692 0 1899900 -394.78692 -394.78692 -0.071951877 -0.088850276 -0.11007342 -0.016931931 -394.78692 0 1899963 -394.78692 -394.78692 0.0019176095 -0.0094853623 0.0041620363 0.011076155 -394.78692 0 Loop time of 0.700351 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 = -394.785421714 -394.786923088 -394.786923088 Force two-norm initial, final = 0.345856 2.07401e-05 Force max component initial, final = 0.329878 1.33283e-05 Final line search alpha, max atom move = 1 1.33283e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59596 | 0.59596 | 0.59596 | 0.0 | 85.09 Neigh | 0.02809 | 0.02809 | 0.02809 | 0.0 | 4.01 Comm | 0.019735 | 0.019735 | 0.019735 | 0.0 | 2.82 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.02 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.10 Other | | 0.05576 | | | 7.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1899963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899963 -394.82428 -394.82428 -114.3417 -20.780873 6.8611311 -329.10536 -394.82428 0 1900000 -394.82619 -394.82619 -11.672293 -8.2094768 -21.415062 -5.3923394 -394.82619 0 1900100 -394.82632 -394.82632 0.10435281 0.32811259 -0.28394776 0.26889359 -394.82632 0 1900200 -394.82632 -394.82632 -0.15195202 -0.17051373 -0.2311632 -0.054179125 -394.82632 0 1900300 -394.82632 -394.82632 0.047893945 0.012252046 0.040002958 0.09142683 -394.82632 0 1900400 -394.82632 -394.82632 0.0022808467 0.01229267 -0.0077565833 0.0023064536 -394.82632 0 1900500 -394.82632 -394.82632 5.80161e-06 -6.3461445e-06 1.979873e-06 2.1771101e-05 -394.82632 0 1900600 -394.82632 -394.82632 7.4628496e-06 1.0460545e-05 7.4277653e-06 4.5002383e-06 -394.82632 0 1900700 -394.82632 -394.82632 -3.5740008e-07 -2.4976353e-07 -3.911053e-07 -4.3133139e-07 -394.82632 0 1900796 -394.82632 -394.82632 -5.7081225e-09 -4.2535647e-09 -4.0819928e-09 -8.78881e-09 -394.82632 0 Loop time of 0.786294 on 1 procs for 833 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 = -394.824280393 -394.826320312 -394.826320312 Force two-norm initial, final = 0.412568 1.38003e-11 Force max component initial, final = 0.395904 1.05737e-11 Final line search alpha, max atom move = 1 1.05737e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67212 | 0.67212 | 0.67212 | 0.0 | 85.48 Neigh | 0.028562 | 0.028562 | 0.028562 | 0.0 | 3.63 Comm | 0.021734 | 0.021734 | 0.021734 | 0.0 | 2.76 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.02 Modify | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.10 Other | | 0.06292 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 74 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900796 -394.87223 -394.87223 -132.795 -12.881082 -4.3388224 -381.1651 -394.87223 0 1900800 -394.87273 -394.87273 -572.79859 -588.12295 -702.68352 -427.58931 -394.87273 0 1900900 -394.87485 -394.87485 -23.300884 -18.964657 -24.085454 -26.852541 -394.87485 0 1901000 -394.87487 -394.87487 0.76691238 0.83575048 -0.99892314 2.4639098 -394.87487 0 1901098 -394.87487 -394.87487 -0.11682275 -0.10695016 -0.16257486 -0.080943236 -394.87487 0 Loop time of 0.294002 on 1 procs for 302 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.872226634 -394.874866208 -394.874866208 Force two-norm initial, final = 0.475945 0.000268449 Force max component initial, final = 0.458405 0.000195447 Final line search alpha, max atom move = 1 0.000195447 Iterations, force evaluations = 302 604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24038 | 0.24038 | 0.24038 | 0.0 | 81.76 Neigh | 0.022358 | 0.022358 | 0.022358 | 0.0 | 7.60 Comm | 0.0087645 | 0.0087645 | 0.0087645 | 0.0 | 2.98 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.10 Other | | 0.02216 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1901098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901098 -394.9296 -394.9296 -148.37774 11.003222 -16.371103 -439.76535 -394.9296 0 1901100 -394.92977 -394.92977 -57.074123 -82.749588 -73.990311 -14.482472 -394.92977 0 1901200 -394.93314 -394.93314 -1.5160879 -1.5989399 -1.0672623 -1.8820614 -394.93314 0 1901300 -394.93318 -394.93318 -0.14438355 -0.64481165 -0.015444975 0.22710597 -394.93318 0 1901400 -394.93318 -394.93318 -0.15029977 -0.14956586 -0.19092182 -0.11041164 -394.93318 0 1901500 -394.93318 -394.93318 -0.0038505219 0.0075961315 -0.013736997 -0.0054107005 -394.93318 0 1901600 -394.93318 -394.93318 0.0072758082 -0.013756931 0.022350293 0.013234062 -394.93318 0 1901700 -394.93318 -394.93318 -0.00063590726 -0.001394258 0.0030587206 -0.0035721844 -394.93318 0 1901800 -394.93318 -394.93318 -0.0082071861 -0.0044868726 -0.0086990548 -0.011435631 -394.93318 0 1901900 -394.93318 -394.93318 -3.2275598e-05 -2.8239439e-05 -2.9860802e-05 -3.8726553e-05 -394.93318 0 1901932 -394.93318 -394.93318 2.6140624e-05 2.5436241e-05 2.81709e-05 2.481473e-05 -394.93318 0 Loop time of 0.764116 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 = -394.929603122 -394.933180082 -394.933180082 Force two-norm initial, final = 0.548672 5.47975e-08 Force max component initial, final = 0.528714 3.38551e-08 Final line search alpha, max atom move = 1 3.38551e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64188 | 0.64188 | 0.64188 | 0.0 | 84.00 Neigh | 0.03877 | 0.03877 | 0.03877 | 0.0 | 5.07 Comm | 0.022104 | 0.022104 | 0.022104 | 0.0 | 2.89 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.02 Modify | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.10 Other | | 0.06043 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1901932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901932 -394.99725 -394.99725 -130.91212 90.357366 -17.584473 -465.50926 -394.99725 0 1902000 -395.00093 -395.00093 -14.957461 -42.128956 4.1247996 -6.8682257 -395.00093 0 1902100 -395.001 -395.001 2.111563 3.6462323 0.29491944 2.3935372 -395.001 0 1902200 -395.00101 -395.00101 -0.63143707 0.88500199 -1.9365913 -0.84272187 -395.00101 0 1902300 -395.00101 -395.00101 -0.19161171 -0.64913677 -0.15704703 0.23134867 -395.00101 0 1902400 -395.00101 -395.00101 0.00023762546 0.0065334892 -0.0038165787 -0.0020040341 -395.00101 0 1902500 -395.00101 -395.00101 -0.0015520186 -0.0011122992 -0.0022642306 -0.001279526 -395.00101 0 1902600 -395.00101 -395.00101 -0.00015409487 8.6079186e-05 -0.00040329368 -0.00014507013 -395.00101 0 1902673 -395.00101 -395.00101 0.00013939226 0.00037144853 0.0001919585 -0.00014523026 -395.00101 0 Loop time of 0.748996 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.997250245 -395.001006778 -395.001006778 Force two-norm initial, final = 0.59089 5.84532e-07 Force max component initial, final = 0.55946 4.46171e-07 Final line search alpha, max atom move = 1 4.46171e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61989 | 0.61989 | 0.61989 | 0.0 | 82.76 Neigh | 0.044761 | 0.044761 | 0.044761 | 0.0 | 5.98 Comm | 0.022175 | 0.022175 | 0.022175 | 0.0 | 2.96 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.02 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.10 Other | | 0.06129 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1902673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902673 -395.06732 -395.06732 -29.986444 226.73343 13.072043 -329.7648 -395.06732 0 1902700 -395.06892 -395.06892 10.856399 8.3274437 17.684416 6.5573368 -395.06892 0 1902800 -395.06905 -395.06905 -1.0854474 -0.76955765 -1.3002549 -1.1865298 -395.06905 0 1902900 -395.06906 -395.06906 0.46498569 0.20912885 -0.14999348 1.3358217 -395.06906 0 1903000 -395.06906 -395.06906 0.2141272 0.10327714 -0.016185909 0.55529035 -395.06906 0 1903100 -395.06906 -395.06906 -0.24504899 -0.3297217 -0.22769486 -0.17773042 -395.06906 0 1903200 -395.06906 -395.06906 0.12245953 0.1235826 0.14687639 0.096919598 -395.06906 0 1903300 -395.06906 -395.06906 -0.063828081 -0.059588626 -0.085766304 -0.046129314 -395.06906 0 1903400 -395.06906 -395.06906 -0.050394605 -0.025824106 -0.062478996 -0.062880713 -395.06906 0 1903500 -395.06906 -395.06906 -0.00044957242 0.00048513165 -0.00061907973 -0.0012147692 -395.06906 0 1903558 -395.06906 -395.06906 -2.3046086e-06 -7.2592225e-06 1.5680578e-06 -1.2226609e-06 -395.06906 0 Loop time of 0.833872 on 1 procs for 885 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 = -395.06731597 -395.069057056 -395.069057056 Force two-norm initial, final = 0.493845 2.86937e-08 Force max component initial, final = 0.396201 8.71754e-09 Final line search alpha, max atom move = 1 8.71754e-09 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71009 | 0.71009 | 0.71009 | 0.0 | 85.16 Neigh | 0.031022 | 0.031022 | 0.031022 | 0.0 | 3.72 Comm | 0.023688 | 0.023688 | 0.023688 | 0.0 | 2.84 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.02 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.10 Other | | 0.06803 | | | 8.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1903558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903558 -395.12795 -395.12795 -22.948305 154.09121 39.178074 -262.1142 -395.12795 0 1903600 -395.12896 -395.12896 -2.0046215 -12.752058 12.679883 -5.9416895 -395.12896 0 1903700 -395.12903 -395.12903 -0.21564257 2.3972688 -1.2750632 -1.7691333 -395.12903 0 1903800 -395.12903 -395.12903 0.21956108 0.40363442 0.41893303 -0.16388422 -395.12903 0 1903900 -395.12903 -395.12903 -0.11288306 -0.12225189 -0.11149739 -0.1048999 -395.12903 0 1904000 -395.12903 -395.12903 0.012719853 0.011363507 0.029515752 -0.002719699 -395.12903 0 1904100 -395.12903 -395.12903 -0.0011144069 -0.00099659271 -0.0018608422 -0.00048578588 -395.12903 0 1904200 -395.12903 -395.12903 -0.00015179147 -0.00019300422 -0.00017881551 -8.3554691e-05 -395.12903 0 1904300 -395.12903 -395.12903 -1.077243e-07 4.2040741e-06 -2.9185033e-06 -1.6087437e-06 -395.12903 0 1904400 -395.12903 -395.12903 -5.1874553e-09 -7.0583235e-09 -6.1432174e-09 -2.360825e-09 -395.12903 0 1904429 -395.12903 -395.12903 2.7554609e-10 -8.4101969e-10 -6.0094295e-10 2.2686009e-09 -395.12903 0 Loop time of 0.870067 on 1 procs for 871 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 = -395.127946578 -395.129028076 -395.129028076 Force two-norm initial, final = 0.378832 4.27299e-12 Force max component initial, final = 0.314897 2.72621e-12 Final line search alpha, max atom move = 1 2.72621e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73419 | 0.73419 | 0.73419 | 0.0 | 84.38 Neigh | 0.036757 | 0.036757 | 0.036757 | 0.0 | 4.22 Comm | 0.02531 | 0.02531 | 0.02531 | 0.0 | 2.91 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.02 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.10 Other | | 0.07273 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1904429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904429 -395.17887 -395.17887 -76.222393 -17.168343 49.287086 -260.78592 -395.17887 0 1904500 -395.17993 -395.17993 -0.7498827 2.5785579 -0.88472615 -3.9434799 -395.17993 0 1904600 -395.17996 -395.17996 0.55410613 -1.6396843 2.9948128 0.30718982 -395.17996 0 1904700 -395.17996 -395.17996 0.25652418 0.38756787 0.33206548 0.049939187 -395.17996 0 1904800 -395.17996 -395.17996 -0.029730673 -0.041525708 0.033552542 -0.081218854 -395.17996 0 1904900 -395.17996 -395.17996 -0.031482578 -0.031862132 -0.041968325 -0.020617277 -395.17996 0 1905000 -395.17996 -395.17996 -0.016473064 -0.042759335 0.0030903193 -0.009750177 -395.17996 0 1905100 -395.17996 -395.17996 -0.021899179 -0.033603066 0.00056623477 -0.032660704 -395.17996 0 1905200 -395.17996 -395.17996 -0.039290932 -0.049268448 -0.041323253 -0.027281095 -395.17996 0 1905300 -395.17996 -395.17996 -0.00025570736 8.8305771e-05 0.0011832371 -0.002038665 -395.17996 0 1905400 -395.17996 -395.17996 -0.00012017705 -0.00011840936 -0.00019948603 -4.2635749e-05 -395.17996 0 1905500 -395.17996 -395.17996 -8.2152752e-08 -3.7184737e-06 5.9390095e-06 -2.4669941e-06 -395.17996 0 1905600 -395.17996 -395.17996 4.3465553e-09 8.5366101e-09 4.3340086e-09 1.6904736e-10 -395.17996 0 1905700 -395.17996 -395.17996 1.3381271e-08 -1.35744e-08 2.469209e-08 2.9026124e-08 -395.17996 0 1905707 -395.17996 -395.17996 -3.9966321e-09 3.6819903e-08 2.445992e-08 -7.3269719e-08 -395.17996 0 Loop time of 1.16663 on 1 procs for 1278 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.178870191 -395.179957265 -395.179957265 Force two-norm initial, final = 0.331193 1.05073e-10 Force max component initial, final = 0.313282 8.80327e-11 Final line search alpha, max atom move = 1 8.80327e-11 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0078 | 1.0078 | 1.0078 | 0.0 | 86.39 Neigh | 0.029547 | 0.029547 | 0.029547 | 0.0 | 2.53 Comm | 0.032202 | 0.032202 | 0.032202 | 0.0 | 2.76 Output | 0.00027442 | 0.00027442 | 0.00027442 | 0.0 | 0.02 Modify | 0.0012774 | 0.0012774 | 0.0012774 | 0.0 | 0.11 Other | | 0.09552 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 66 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 : 1905707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905707 -395.22232 -395.22232 -107.16367 -133.12051 55.98596 -244.35646 -395.22232 0 1905800 -395.22326 -395.22326 -9.2534638 -5.6939356 -7.5341283 -14.532328 -395.22326 0 1905900 -395.22327 -395.22327 0.72309932 1.7514985 1.28093 -0.86313062 -395.22327 0 1906000 -395.22328 -395.22328 0.7713098 1.9453248 1.4051682 -1.0365636 -395.22328 0 1906100 -395.22328 -395.22328 0.016206563 0.12212286 0.07388715 -0.14739032 -395.22328 0 1906200 -395.22328 -395.22328 0.05476315 0.061021782 0.12021456 -0.016946894 -395.22328 0 1906300 -395.22328 -395.22328 0.018603992 0.033310626 0.011599319 0.010902031 -395.22328 0 1906400 -395.22328 -395.22328 0.025286537 0.030050033 0.04309882 0.0027107581 -395.22328 0 1906490 -395.22328 -395.22328 0.03451787 0.032327903 0.031066198 0.040159509 -395.22328 0 Loop time of 0.735724 on 1 procs for 783 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 = -395.2223182 -395.22327592 -395.22327592 Force two-norm initial, final = 0.349916 7.39751e-05 Force max component initial, final = 0.293504 4.82402e-05 Final line search alpha, max atom move = 1 4.82402e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62456 | 0.62456 | 0.62456 | 0.0 | 84.89 Neigh | 0.029531 | 0.029531 | 0.029531 | 0.0 | 4.01 Comm | 0.020991 | 0.020991 | 0.020991 | 0.0 | 2.85 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.02 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.10 Other | | 0.05978 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1906490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906490 -395.25797 -395.25797 -118.24468 -212.29709 55.425919 -197.86287 -395.25797 0 1906500 -395.25837 -395.25837 13.431997 19.889484 20.131284 0.27522338 -395.25837 0 1906600 -395.25854 -395.25854 -5.1613455 -5.7197368 -3.4015177 -6.362782 -395.25854 0 1906700 -395.25854 -395.25854 0.39932774 1.2871917 0.20950073 -0.29870915 -395.25854 0 1906800 -395.25854 -395.25854 0.20117724 0.22796853 -0.030897253 0.40646046 -395.25854 0 1906900 -395.25854 -395.25854 0.083613612 0.11465597 0.080311278 0.055873583 -395.25854 0 1907000 -395.25854 -395.25854 0.022823989 0.052455949 -0.015464636 0.031480655 -395.25854 0 1907100 -395.25854 -395.25854 0.021293514 0.045094295 0.039053026 -0.02026678 -395.25854 0 1907200 -395.25854 -395.25854 -0.0056300686 -0.013960026 0.014136553 -0.017066734 -395.25854 0 1907300 -395.25854 -395.25854 6.0007437e-06 -8.9714613e-05 3.6640777e-05 7.1076067e-05 -395.25854 0 1907400 -395.25854 -395.25854 2.3514365e-05 4.163684e-05 1.9392139e-05 9.5141175e-06 -395.25854 0 1907500 -395.25854 -395.25854 4.154686e-09 -2.1238494e-08 1.0245419e-07 -6.8751639e-08 -395.25854 0 1907600 -395.25854 -395.25854 5.0099398e-09 -9.6204519e-09 -9.954899e-09 3.460517e-08 -395.25854 0 1907699 -395.25854 -395.25854 1.3680346e-09 1.2056876e-09 4.6085376e-10 2.4375623e-09 -395.25854 0 Loop time of 1.09092 on 1 procs for 1209 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257967667 -395.258542155 -395.258542155 Force two-norm initial, final = 0.359614 3.70944e-12 Force max component initial, final = 0.25495 2.92728e-12 Final line search alpha, max atom move = 1 2.92728e-12 Iterations, force evaluations = 1209 2418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94715 | 0.94715 | 0.94715 | 0.0 | 86.82 Neigh | 0.022139 | 0.022139 | 0.022139 | 0.0 | 2.03 Comm | 0.030327 | 0.030327 | 0.030327 | 0.0 | 2.78 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.001097 | 0.001097 | 0.001097 | 0.0 | 0.10 Other | | 0.08996 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1907699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907699 -395.28187 -395.28187 -108.82152 -258.80863 53.312717 -120.96865 -395.28187 0 1907700 -395.28191 -395.28191 65.507606 -25.583557 161.28377 60.822608 -395.28191 0 1907800 -395.28207 -395.28207 -0.15558127 -5.4467393 2.8617633 2.1182322 -395.28207 0 1907900 -395.28207 -395.28207 0.072154946 0.12073779 -0.078050383 0.17377743 -395.28207 0 1908000 -395.28207 -395.28207 0.0029509392 -0.015581619 0.16891771 -0.14448327 -395.28207 0 1908100 -395.28207 -395.28207 -0.034941265 -0.056460779 -0.03181335 -0.016549665 -395.28207 0 1908200 -395.28207 -395.28207 -0.00016300613 -0.00063793492 -0.00015817265 0.00030708919 -395.28207 0 1908300 -395.28207 -395.28207 -0.00048417833 -0.00083121834 -0.00045953004 -0.0001617866 -395.28207 0 1908400 -395.28207 -395.28207 -1.190814e-05 -9.9594201e-06 -2.9943489e-05 4.1784885e-06 -395.28207 0 1908500 -395.28207 -395.28207 -1.1631626e-10 1.6173574e-09 7.7032059e-10 -2.7366268e-09 -395.28207 0 1908520 -395.28207 -395.28207 2.2076871e-08 4.0457747e-08 3.2676386e-09 2.2505228e-08 -395.28207 0 Loop time of 0.744547 on 1 procs for 821 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 = -395.281868767 -395.282068678 -395.282068678 Force two-norm initial, final = 0.350115 5.58479e-11 Force max component initial, final = 0.310751 4.85856e-11 Final line search alpha, max atom move = 1 4.85856e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65085 | 0.65085 | 0.65085 | 0.0 | 87.42 Neigh | 0.010873 | 0.010873 | 0.010873 | 0.0 | 1.46 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 2.72 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.03 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.10 Other | | 0.06163 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1908520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908520 -395.28937 -395.28937 -47.201056 -194.34266 60.663935 -7.9244428 -395.28937 0 1908600 -395.28944 -395.28944 0.82924427 1.4142628 0.91028447 0.16318553 -395.28944 0 1908700 -395.28944 -395.28944 0.79661846 1.2539999 0.1727428 0.96311266 -395.28944 0 1908800 -395.28944 -395.28944 0.30504924 0.23192732 0.27328315 0.40993725 -395.28944 0 1908900 -395.28945 -395.28945 1.0798743 1.3452259 0.98400525 0.91039167 -395.28945 0 1909000 -395.28945 -395.28945 -0.094829426 -0.082909159 -0.12433576 -0.077243359 -395.28945 0 1909100 -395.28945 -395.28945 -0.12943834 -0.13558415 -0.13603888 -0.116692 -395.28945 0 1909200 -395.28945 -395.28945 -0.31647886 -0.3776011 -0.29727313 -0.27456235 -395.28945 0 1909300 -395.28945 -395.28945 0.042468595 -0.012497993 -0.0086722001 0.14857598 -395.28945 0 1909400 -395.28945 -395.28945 -0.024401099 -0.020914419 -0.0067556416 -0.045533236 -395.28945 0 1909500 -395.28945 -395.28945 0.0004563232 0.00048661912 0.00071343844 0.00016891204 -395.28945 0 1909600 -395.28945 -395.28945 -0.00077890711 -0.00071146647 -0.00065367813 -0.00097157672 -395.28945 0 1909700 -395.28945 -395.28945 -3.758637e-07 -9.6407466e-07 6.9731721e-08 -2.3324815e-07 -395.28945 0 1909800 -395.28945 -395.28945 -1.3697906e-08 -1.6499792e-08 -1.143374e-08 -1.3160187e-08 -395.28945 0 1909821 -395.28945 -395.28945 -1.0868155e-09 -7.4778202e-10 7.6185896e-10 -3.2745236e-09 -395.28945 0 Loop time of 1.18023 on 1 procs for 1301 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 = -395.289368207 -395.289445466 -395.289445466 Force two-norm initial, final = 0.245416 4.6656e-12 Force max component initial, final = 0.233311 3.93073e-12 Final line search alpha, max atom move = 1 3.93073e-12 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0421 | 1.0421 | 1.0421 | 0.0 | 88.30 Neigh | 0.005542 | 0.005542 | 0.005542 | 0.0 | 0.47 Comm | 0.03238 | 0.03238 | 0.03238 | 0.0 | 2.74 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.02 Modify | 0.0012102 | 0.0012102 | 0.0012102 | 0.0 | 0.10 Other | | 0.09875 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1909821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909821 -395.27829 -395.27829 43.278931 -47.185945 67.710207 109.31253 -395.27829 0 1909900 -395.27857 -395.27857 -1.0296463 -3.2269604 -0.44975281 0.58777435 -395.27857 0 1910000 -395.27857 -395.27857 -0.27914804 -0.31256429 0.16253668 -0.68741652 -395.27857 0 1910100 -395.27857 -395.27857 -0.56276318 -0.61593229 -1.0972497 0.024892448 -395.27857 0 1910200 -395.27858 -395.27858 0.41544087 0.0049408227 1.4437089 -0.20232713 -395.27858 0 1910300 -395.27858 -395.27858 0.043748958 -0.11374775 0.1101239 0.13487073 -395.27858 0 1910400 -395.27858 -395.27858 -0.0038089937 -0.01548144 0.014553695 -0.010499236 -395.27858 0 1910500 -395.27858 -395.27858 -0.0049826672 -0.0001982469 -0.011822453 -0.0029273019 -395.27858 0 1910600 -395.27858 -395.27858 4.4787986e-07 -5.7751174e-05 6.2883578e-05 -3.7887648e-06 -395.27858 0 1910629 -395.27858 -395.27858 -1.5746953e-06 -1.3257054e-06 -1.4555392e-06 -1.9428413e-06 -395.27858 0 Loop time of 0.796956 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 = -395.278292707 -395.27857534 -395.27857534 Force two-norm initial, final = 0.172601 3.43422e-09 Force max component initial, final = 0.131224 2.33218e-09 Final line search alpha, max atom move = 1 2.33218e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69153 | 0.69153 | 0.69153 | 0.0 | 86.77 Neigh | 0.013939 | 0.013939 | 0.013939 | 0.0 | 1.75 Comm | 0.022112 | 0.022112 | 0.022112 | 0.0 | 2.77 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.02 Modify | 0.00087667 | 0.00087667 | 0.00087667 | 0.0 | 0.11 Other | | 0.06834 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 1910629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910629 -395.32299 -395.32299 -207.04689 -113.79721 -164.9165 -342.42696 -395.32299 0 1910700 -395.32443 -395.32443 3.6186927 16.408409 7.0519935 -12.604325 -395.32443 0 1910800 -395.32445 -395.32445 -0.62973996 0.061705336 -1.0124736 -0.9384516 -395.32445 0 1910900 -395.32445 -395.32445 -0.31830692 -0.4935762 -0.22589746 -0.23544711 -395.32445 0 1911000 -395.32445 -395.32445 0.06771751 0.057846363 0.024278637 0.12102753 -395.32445 0 1911100 -395.32445 -395.32445 0.20539973 0.19547736 0.33513011 0.085591732 -395.32445 0 1911200 -395.32445 -395.32445 0.17351894 0.12194074 0.087185587 0.31143049 -395.32445 0 1911300 -395.32445 -395.32445 -0.00072897799 -0.0042918551 -0.009249472 0.011354393 -395.32445 0 1911400 -395.32445 -395.32445 -0.0012535989 -0.0030945555 0.0096855312 -0.010351772 -395.32445 0 1911500 -395.32445 -395.32445 2.026467e-06 1.7012085e-07 -6.1637734e-06 1.2073053e-05 -395.32445 0 1911600 -395.32445 -395.32445 -1.8571997e-08 5.4756807e-08 -3.0652326e-07 1.9605046e-07 -395.32445 0 1911700 -395.32445 -395.32445 -1.2213616e-07 -3.8129178e-08 -2.5438924e-07 -7.3890062e-08 -395.32445 0 1911800 -395.32445 -395.32445 -1.2183632e-09 -7.5254666e-10 -9.5955394e-10 -1.9429892e-09 -395.32445 0 1911819 -395.32445 -395.32445 8.9939512e-10 2.0802113e-10 1.053681e-09 1.4364832e-09 -395.32445 0 Loop time of 1.12677 on 1 procs for 1190 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.322993624 -395.324448083 -395.324448083 Force two-norm initial, final = 0.488623 2.38884e-12 Force max component initial, final = 0.411088 1.72451e-12 Final line search alpha, max atom move = 1 1.72451e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97919 | 0.97919 | 0.97919 | 0.0 | 86.90 Neigh | 0.021473 | 0.021473 | 0.021473 | 0.0 | 1.91 Comm | 0.031329 | 0.031329 | 0.031329 | 0.0 | 2.78 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.02 Modify | 0.0011117 | 0.0011117 | 0.0011117 | 0.0 | 0.10 Other | | 0.09344 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 1911819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911819 -395.29777 -395.29777 111.52217 32.464829 97.902646 204.19902 -395.29777 0 1911900 -395.29836 -395.29836 1.876836 3.2150611 1.3338649 1.0815821 -395.29836 0 1912000 -395.29836 -395.29836 -0.64108018 -1.4102642 -0.50436381 -0.0086125309 -395.29836 0 1912100 -395.29836 -395.29836 -0.60654686 -0.04992082 -1.1219338 -0.64778597 -395.29836 0 1912200 -395.29836 -395.29836 0.36681964 -0.034605423 0.92740673 0.20765761 -395.29836 0 1912300 -395.29836 -395.29836 0.11608617 0.28923898 0.01117062 0.047848915 -395.29836 0 1912400 -395.29836 -395.29836 0.034724438 0.053491542 -0.0017164475 0.05239822 -395.29836 0 1912500 -395.29836 -395.29836 0.0043503621 0.0059833213 0.005457229 0.0016105359 -395.29836 0 1912600 -395.29836 -395.29836 -0.00024883862 -0.0019948265 -0.00032374345 0.0015720541 -395.29836 0 1912700 -395.29836 -395.29836 -0.00022567945 0.00026355611 -0.00028879295 -0.0006518015 -395.29836 0 1912800 -395.29836 -395.29836 7.1205589e-08 5.0659665e-07 8.9934752e-07 -1.1923274e-06 -395.29836 0 1912900 -395.29836 -395.29836 3.2181166e-08 1.5159219e-09 5.3652369e-08 4.1375206e-08 -395.29836 0 1913000 -395.29836 -395.29836 -1.7798542e-09 -1.9976641e-09 -2.8325496e-09 -5.0934904e-10 -395.29836 0 1913005 -395.29836 -395.29836 2.9522563e-09 2.2284419e-09 1.6649702e-09 4.9633567e-09 -395.29836 0 Loop time of 1.10118 on 1 procs for 1186 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 = -395.297769184 -395.29836446 -395.29836446 Force two-norm initial, final = 0.285246 7.94719e-12 Force max component initial, final = 0.245081 5.95697e-12 Final line search alpha, max atom move = 1 5.95697e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96443 | 0.96443 | 0.96443 | 0.0 | 87.58 Neigh | 0.014337 | 0.014337 | 0.014337 | 0.0 | 1.30 Comm | 0.03014 | 0.03014 | 0.03014 | 0.0 | 2.74 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0011289 | 0.0011289 | 0.0011289 | 0.0 | 0.10 Other | | 0.09091 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1913005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913005 -395.25511 -395.25511 140.79099 66.632279 81.481377 274.25931 -395.25511 0 1913100 -395.25605 -395.25605 -0.71311997 2.4685475 -3.3278073 -1.2801001 -395.25605 0 1913200 -395.25606 -395.25606 0.27088392 0.91010418 -0.22089072 0.1234383 -395.25606 0 1913300 -395.25606 -395.25606 -0.18578869 0.003230685 -0.28738824 -0.27320853 -395.25606 0 1913400 -395.25606 -395.25606 0.075733377 -0.0041829673 0.029631672 0.20175143 -395.25606 0 1913500 -395.25606 -395.25606 -0.023942122 -0.020595433 -0.033013931 -0.018217003 -395.25606 0 1913600 -395.25606 -395.25606 -0.079952332 -0.11017736 -0.086095056 -0.043584575 -395.25606 0 1913700 -395.25606 -395.25606 -0.017764009 -0.028949878 -0.028519716 0.0041775683 -395.25606 0 1913800 -395.25606 -395.25606 -0.0035498878 -0.0052951047 -0.0020446857 -0.0033098729 -395.25606 0 1913900 -395.25606 -395.25606 -0.0020278513 0.00043260475 -0.0058664 -0.00064975867 -395.25606 0 1914000 -395.25606 -395.25606 -0.0039966585 -0.0016131705 -0.0066940587 -0.0036827464 -395.25606 0 1914100 -395.25606 -395.25606 5.5240732e-05 -8.163354e-05 0.00039956129 -0.00015220556 -395.25606 0 1914200 -395.25606 -395.25606 -1.4379462e-05 -7.9797305e-06 -3.3409498e-05 -1.7491562e-06 -395.25606 0 1914300 -395.25606 -395.25606 -7.0552871e-09 1.2523885e-09 -3.2353965e-08 9.9357152e-09 -395.25606 0 1914400 -395.25606 -395.25606 -1.4111005e-08 -8.9880603e-09 -7.3048719e-09 -2.6040082e-08 -395.25606 0 1914482 -395.25606 -395.25606 -4.1350312e-09 -7.6990644e-09 -4.6148916e-09 -9.1137666e-11 -395.25606 0 Loop time of 1.4783 on 1 procs for 1477 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 = -395.255110589 -395.256063995 -395.256063995 Force two-norm initial, final = 0.364806 1.11804e-11 Force max component initial, final = 0.32921 9.24343e-12 Final line search alpha, max atom move = 1 9.24343e-12 Iterations, force evaluations = 1477 2954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2798 | 1.2798 | 1.2798 | 0.0 | 86.57 Neigh | 0.039069 | 0.039069 | 0.039069 | 0.0 | 2.64 Comm | 0.039852 | 0.039852 | 0.039852 | 0.0 | 2.70 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.10 Other | | 0.1179 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1914482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914482 -395.20365 -395.20365 185.45785 123.1722 59.375534 373.8258 -395.20365 0 1914500 -395.20519 -395.20519 50.118904 46.277141 55.936616 48.142955 -395.20519 0 1914600 -395.20541 -395.20541 -2.835328 -2.9080331 -3.2353901 -2.3625608 -395.20541 0 1914700 -395.20542 -395.20542 0.0052036241 0.035552403 0.019043195 -0.038984725 -395.20542 0 1914800 -395.20542 -395.20542 0.15785915 -0.0072757231 0.35925403 0.12159916 -395.20542 0 1914900 -395.20542 -395.20542 0.0074274738 0.0044893181 0.016956729 0.00083637384 -395.20542 0 1915000 -395.20542 -395.20542 0.018727071 0.00085941223 0.03479199 0.02052981 -395.20542 0 1915041 -395.20542 -395.20542 -0.0021840817 -0.0019697247 -0.0031442477 -0.0014382727 -395.20542 0 Loop time of 0.610437 on 1 procs for 559 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 = -395.203654126 -395.205416037 -395.205416037 Force two-norm initial, final = 0.492828 6.3118e-06 Force max component initial, final = 0.448802 3.77621e-06 Final line search alpha, max atom move = 1 3.77621e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51769 | 0.51769 | 0.51769 | 0.0 | 84.81 Neigh | 0.023091 | 0.023091 | 0.023091 | 0.0 | 3.78 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 2.76 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.02 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.10 Other | | 0.05211 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1915041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915041 -395.15336 -395.15336 164.87565 117.44208 27.863099 349.32178 -395.15336 0 1915100 -395.15478 -395.15478 -2.2638749 -1.9379738 0.008396138 -4.862047 -395.15478 0 1915200 -395.15481 -395.15481 -0.17819191 -0.5246054 0.23399764 -0.24396798 -395.15481 0 1915300 -395.15482 -395.15482 -0.061093698 -0.075031123 -0.032259441 -0.075990531 -395.15482 0 1915400 -395.15482 -395.15482 -0.0072771842 0.0041204416 -0.0078779406 -0.018074054 -395.15482 0 1915500 -395.15482 -395.15482 -0.0085295986 0.0041139369 -0.022508065 -0.0071946678 -395.15482 0 1915506 -395.15482 -395.15482 -0.0029010419 -0.0033516737 -0.0045903557 -0.00076109621 -395.15482 0 Loop time of 0.510909 on 1 procs for 465 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 = -395.153363549 -395.154815174 -395.154815174 Force two-norm initial, final = 0.456807 7.27325e-06 Force max component initial, final = 0.419486 5.51437e-06 Final line search alpha, max atom move = 1 5.51437e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41571 | 0.41571 | 0.41571 | 0.0 | 81.37 Neigh | 0.039785 | 0.039785 | 0.039785 | 0.0 | 7.79 Comm | 0.014819 | 0.014819 | 0.014819 | 0.0 | 2.90 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.11 Other | | 0.03995 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 86 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915506 -395.1057 -395.1057 89.0148 41.476235 -10.271251 235.83942 -395.1057 0 1915600 -395.10628 -395.10628 -0.47272745 0.25588015 -0.46840951 -1.205653 -395.10628 0 1915700 -395.10628 -395.10628 -0.11691099 -0.43546333 0.81298236 -0.72825199 -395.10628 0 1915800 -395.10628 -395.10628 -0.035799992 0.026320405 0.19971518 -0.33343556 -395.10628 0 1915900 -395.10628 -395.10628 -0.040165039 -0.031066991 -0.011639312 -0.077788815 -395.10628 0 1916000 -395.10628 -395.10628 0.012509932 0.006420424 0.0029962047 0.028113166 -395.10628 0 1916100 -395.10628 -395.10628 0.0012717583 0.004036379 0.011498006 -0.01171911 -395.10628 0 1916200 -395.10628 -395.10628 -0.00017516857 -0.0017478351 -0.0046455387 0.0058678681 -395.10628 0 1916300 -395.10628 -395.10628 -0.0050123018 -0.0053943528 -0.002511381 -0.0071311717 -395.10628 0 1916400 -395.10628 -395.10628 -0.00073666775 -0.0017167338 -0.00039941235 -9.3857086e-05 -395.10628 0 1916500 -395.10628 -395.10628 -4.4129546e-05 -0.00021999042 2.3384498e-05 6.4217284e-05 -395.10628 0 1916600 -395.10628 -395.10628 -2.6215673e-07 1.4647607e-05 8.8247449e-06 -2.4258822e-05 -395.10628 0 1916700 -395.10628 -395.10628 -9.6368917e-08 -5.8201235e-08 -1.1413515e-07 -1.1677036e-07 -395.10628 0 1916800 -395.10628 -395.10628 -1.2772303e-09 -3.6955812e-09 -1.5207449e-09 1.3846352e-09 -395.10628 0 1916868 -395.10628 -395.10628 -2.4840937e-10 -2.4340989e-09 2.8691113e-11 1.6601797e-09 -395.10628 0 Loop time of 1.32509 on 1 procs for 1362 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105698328 -395.106283219 -395.106283219 Force two-norm initial, final = 0.295221 4.7471e-12 Force max component initial, final = 0.283271 2.92389e-12 Final line search alpha, max atom move = 1 2.92389e-12 Iterations, force evaluations = 1362 2724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1591 | 1.1591 | 1.1591 | 0.0 | 87.47 Neigh | 0.017461 | 0.017461 | 0.017461 | 0.0 | 1.32 Comm | 0.035084 | 0.035084 | 0.035084 | 0.0 | 2.65 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.02 Modify | 0.0013871 | 0.0013871 | 0.0013871 | 0.0 | 0.10 Other | | 0.1118 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1916868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916868 -395.06234 -395.06234 44.168041 -5.9173776 -35.943518 174.36502 -395.06234 0 1916900 -395.06258 -395.06258 7.8254233 7.8583259 8.8499167 6.7680273 -395.06258 0 1917000 -395.06261 -395.06261 -0.058718357 -0.10773604 -0.12064903 0.052229995 -395.06261 0 1917100 -395.06261 -395.06261 0.016382548 -0.060403583 0.061794372 0.047756856 -395.06261 0 1917200 -395.06261 -395.06261 0.0046721327 0.023981165 -0.003915389 -0.0060493775 -395.06261 0 1917300 -395.06261 -395.06261 -0.00017088973 0.00011347283 -0.00087564837 0.00024950636 -395.06261 0 1917400 -395.06261 -395.06261 2.5006214e-06 -5.775933e-06 -1.1205511e-05 2.4483308e-05 -395.06261 0 1917500 -395.06261 -395.06261 8.6503216e-06 1.6925613e-05 -3.8639614e-05 4.7664966e-05 -395.06261 0 1917600 -395.06261 -395.06261 9.0154256e-07 3.8846879e-06 3.8350459e-06 -5.0151061e-06 -395.06261 0 1917652 -395.06261 -395.06261 -5.4687563e-10 -4.0846479e-09 -2.0470482e-08 2.2914503e-08 -395.06261 0 Loop time of 0.779786 on 1 procs for 784 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 = -395.062338149 -395.062605456 -395.062605456 Force two-norm initial, final = 0.217617 4.64232e-11 Force max component initial, final = 0.209458 2.75229e-11 Final line search alpha, max atom move = 1 2.75229e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67324 | 0.67324 | 0.67324 | 0.0 | 86.34 Neigh | 0.018154 | 0.018154 | 0.018154 | 0.0 | 2.33 Comm | 0.020907 | 0.020907 | 0.020907 | 0.0 | 2.68 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.02 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Other | | 0.06661 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 50 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 : 1917652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917652 -395.02766 -395.02766 29.306635 -19.925891 -36.455568 144.30136 -395.02766 0 1917700 -395.02779 -395.02779 0.9439864 1.3740672 1.4799797 -0.022087721 -395.02779 0 1917800 -395.02781 -395.02781 0.16286005 -0.30564184 -0.35967713 1.1538991 -395.02781 0 1917900 -395.02781 -395.02781 -0.037197545 -0.0065697363 -0.083822714 -0.021200184 -395.02781 0 1918000 -395.02781 -395.02781 -0.0001225001 0.011600845 -0.0014728991 -0.010495446 -395.02781 0 1918100 -395.02781 -395.02781 -0.0054673625 -0.0040033549 -0.00726007 -0.0051386626 -395.02781 0 1918200 -395.02781 -395.02781 -5.5990674e-05 -4.4324343e-05 -6.2218105e-05 -6.1429575e-05 -395.02781 0 1918300 -395.02781 -395.02781 -1.2217173e-07 -3.078977e-07 -1.2003973e-07 6.1422239e-08 -395.02781 0 1918338 -395.02781 -395.02781 -2.9625686e-09 -7.5477386e-09 -1.1601106e-08 1.0261138e-08 -395.02781 0 Loop time of 0.601721 on 1 procs for 686 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.027659713 -395.027806208 -395.027806208 Force two-norm initial, final = 0.182033 2.82536e-11 Force max component initial, final = 0.173355 1.39389e-11 Final line search alpha, max atom move = 1 1.39389e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52203 | 0.52203 | 0.52203 | 0.0 | 86.76 Neigh | 0.016274 | 0.016274 | 0.016274 | 0.0 | 2.70 Comm | 0.016301 | 0.016301 | 0.016301 | 0.0 | 2.71 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.10 Other | | 0.0464 | | | 7.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 38 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 : 1918338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918338 -395.00516 -395.00516 44.474033 -2.5240663 -1.5197191 137.46588 -395.00516 0 1918400 -395.00527 -395.00527 -11.776019 -8.8402096 -12.526254 -13.961594 -395.00527 0 1918500 -395.00528 -395.00528 -0.15099494 -0.18035852 -0.72741775 0.45479145 -395.00528 0 1918600 -395.00528 -395.00528 -0.10153543 -0.23441766 -0.27945299 0.20926437 -395.00528 0 1918700 -395.00528 -395.00528 -0.23849229 -0.19862536 -0.30898655 -0.20786497 -395.00528 0 1918800 -395.00528 -395.00528 -0.0070311621 -0.0887305 0.11725248 -0.049615467 -395.00528 0 1918900 -395.00528 -395.00528 0.096897134 0.077327621 0.069327402 0.14403638 -395.00528 0 1919000 -395.00528 -395.00528 0.027704585 0.028025523 0.035670607 0.019417624 -395.00528 0 1919100 -395.00528 -395.00528 -0.00010672286 -0.0040698836 0.0063162164 -0.0025665014 -395.00528 0 1919200 -395.00528 -395.00528 -0.00037354593 0.0038905556 -0.0031669978 -0.0018441956 -395.00528 0 1919300 -395.00528 -395.00528 -0.00010051957 -0.000132274 -4.7927461e-05 -0.00012135725 -395.00528 0 1919400 -395.00528 -395.00528 -1.6514094e-06 -6.6199499e-07 -9.110365e-07 -3.3811967e-06 -395.00528 0 1919500 -395.00528 -395.00528 -3.5303394e-08 -3.4944823e-08 -4.5250628e-08 -2.5714732e-08 -395.00528 0 1919600 -395.00528 -395.00528 -3.8713448e-10 -2.109277e-09 -1.3439575e-09 2.2918311e-09 -395.00528 0 1919608 -395.00528 -395.00528 -1.8028912e-09 -2.4762097e-09 -3.2983906e-09 3.6592685e-10 -395.00528 0 Loop time of 1.15718 on 1 procs for 1270 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 = -395.005162897 -395.005275206 -395.005275206 Force two-norm initial, final = 0.166152 5.32699e-12 Force max component initial, final = 0.165151 3.9632e-12 Final line search alpha, max atom move = 1 3.9632e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.016 | 1.016 | 1.016 | 0.0 | 87.80 Neigh | 0.011591 | 0.011591 | 0.011591 | 0.0 | 1.00 Comm | 0.034267 | 0.034267 | 0.034267 | 0.0 | 2.96 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.02 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.10 Other | | 0.09391 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1919608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919608 -394.99678 -394.99678 69.278772 24.997241 49.518469 133.32061 -394.99678 0 1919700 -394.99688 -394.99688 -1.1663859 -1.4552426 -1.9699455 -0.073969555 -394.99688 0 1919800 -394.99688 -394.99688 -0.71854831 0.53238871 -0.52039477 -2.1676389 -394.99688 0 1919900 -394.99688 -394.99688 -0.011967602 0.061284654 -0.14735232 0.05016486 -394.99688 0 1920000 -394.99688 -394.99688 0.0088559682 0.0083685815 -0.051567678 0.069767001 -394.99688 0 1920100 -394.99688 -394.99688 -0.00014809438 -0.00024189834 -7.6295615e-05 -0.00012608917 -394.99688 0 1920200 -394.99688 -394.99688 -1.9696328e-05 -6.2025467e-05 1.476386e-05 -1.1827376e-05 -394.99688 0 1920300 -394.99688 -394.99688 -2.2063387e-07 -1.4011641e-06 6.9874593e-07 4.0516559e-08 -394.99688 0 1920400 -394.99688 -394.99688 8.9390012e-09 1.3466505e-08 4.5837212e-10 1.2892126e-08 -394.99688 0 1920429 -394.99688 -394.99688 -9.6166408e-09 -1.7754028e-08 -7.2621687e-09 -3.8337257e-09 -394.99688 0 Loop time of 0.761646 on 1 procs for 821 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 = -394.996782797 -394.996878673 -394.996878673 Force two-norm initial, final = 0.174168 2.36696e-11 Force max component initial, final = 0.160182 2.13337e-11 Final line search alpha, max atom move = 1 2.13337e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66027 | 0.66027 | 0.66027 | 0.0 | 86.69 Neigh | 0.019165 | 0.019165 | 0.019165 | 0.0 | 2.52 Comm | 0.020593 | 0.020593 | 0.020593 | 0.0 | 2.70 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.02 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.10 Other | | 0.06072 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 44 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 : 1920429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920429 -395.0023 -395.0023 59.52478 19.500676 67.847086 91.226577 -395.0023 0 1920500 -395.00235 -395.00235 0.96702525 0.63660044 0.98029245 1.2841829 -395.00235 0 1920600 -395.00235 -395.00235 -1.8250036 -2.1506804 -1.9452388 -1.3790918 -395.00235 0 1920700 -395.00235 -395.00235 0.034266462 0.032051543 0.069499462 0.0012483818 -395.00235 0 1920800 -395.00235 -395.00235 7.3407881e-05 -6.4087937e-05 4.9908677e-05 0.0002344029 -395.00235 0 1920900 -395.00235 -395.00235 2.9342419e-06 -2.4207368e-06 2.3213412e-05 -1.198995e-05 -395.00235 0 1921000 -395.00235 -395.00235 4.1378932e-08 5.080052e-08 1.3404404e-08 5.9931871e-08 -395.00235 0 1921100 -395.00235 -395.00235 1.0910609e-08 8.349927e-09 1.8028184e-08 6.353716e-09 -395.00235 0 1921121 -395.00235 -395.00235 -8.249519e-09 -3.0660389e-09 -9.4602709e-09 -1.2222247e-08 -395.00235 0 Loop time of 0.619738 on 1 procs for 692 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 = -395.002295966 -395.002347817 -395.002347817 Force two-norm initial, final = 0.13953 1.92424e-11 Force max component initial, final = 0.109618 1.46864e-11 Final line search alpha, max atom move = 1 1.46864e-11 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54893 | 0.54893 | 0.54893 | 0.0 | 88.57 Neigh | 0.0052021 | 0.0052021 | 0.0052021 | 0.0 | 0.84 Comm | 0.01655 | 0.01655 | 0.01655 | 0.0 | 2.67 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.10 Other | | 0.04831 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1921121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921121 -395.01912 -395.01912 14.079051 -22.624459 53.506175 11.355436 -395.01912 0 1921200 -395.01921 -395.01921 1.2031791 1.198874 2.1235029 0.28716041 -395.01921 0 1921300 -395.01921 -395.01921 1.0990175 2.0298999 0.87166631 0.39548618 -395.01921 0 1921400 -395.01921 -395.01921 0.89362204 0.22686283 0.64072208 1.8132812 -395.01921 0 1921500 -395.01921 -395.01921 -0.16337135 0.011101688 -0.40867516 -0.092540584 -395.01921 0 1921600 -395.01921 -395.01921 -0.26198635 -0.30564974 -0.086535971 -0.39377335 -395.01921 0 1921700 -395.01921 -395.01921 0.042105523 0.12542984 -0.13066996 0.13155669 -395.01921 0 1921800 -395.01921 -395.01921 0.024595321 -0.020059474 0.013519331 0.080326105 -395.01921 0 1921892 -395.01921 -395.01921 -0.0072001083 -0.0012175109 -0.013323025 -0.0070597889 -395.01921 0 Loop time of 1.07552 on 1 procs for 771 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.019117057 -395.01921296 -395.01921296 Force two-norm initial, final = 0.0779754 1.86526e-05 Force max component initial, final = 0.0642985 1.60091e-05 Final line search alpha, max atom move = 1 1.60091e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9523 | 0.9523 | 0.9523 | 0.0 | 88.54 Neigh | 0.0021853 | 0.0021853 | 0.0021853 | 0.0 | 0.20 Comm | 0.018793 | 0.018793 | 0.018793 | 0.0 | 1.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.07 Other | | 0.1014 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1921892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921892 -395.0437 -395.0437 -55.423076 -86.797993 16.674931 -96.146165 -395.0437 0 1921900 -395.04402 -395.04402 0.58762199 -6.0412633 -1.5269373 9.3310666 -395.04402 0 1922000 -395.04413 -395.04413 5.9882029 7.018616 9.7092173 1.2367755 -395.04413 0 1922100 -395.04413 -395.04413 -0.45152343 -0.19468561 -0.91799616 -0.24188852 -395.04413 0 1922200 -395.04413 -395.04413 -0.17360158 -0.034295231 -0.18526409 -0.30124541 -395.04413 0 1922300 -395.04413 -395.04413 -0.52635336 -0.21347789 -0.80590746 -0.55967474 -395.04413 0 1922400 -395.04413 -395.04413 -0.021938264 -0.022210964 -0.048667882 0.0050640541 -395.04413 0 1922500 -395.04413 -395.04413 0.066509007 0.11302218 0.031987551 0.054517288 -395.04413 0 1922600 -395.04413 -395.04413 0.040171255 0.03245911 0.077545407 0.010509248 -395.04413 0 1922700 -395.04413 -395.04413 0.0066529464 0.0092826602 0.00062772328 0.010048456 -395.04413 0 1922800 -395.04413 -395.04413 0.0054089319 0.0040382602 0.0080438517 0.0041446838 -395.04413 0 1922900 -395.04413 -395.04413 0.0013110461 0.0022344725 -0.00045688253 0.0021555483 -395.04413 0 1923000 -395.04413 -395.04413 0.00044459598 0.00098510351 0.00053256115 -0.0001838767 -395.04413 0 1923049 -395.04413 -395.04413 -1.5422895e-05 0.00018176416 -0.00036959104 0.0001415582 -395.04413 0 Loop time of 1.6707 on 1 procs for 1157 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.04369678 -395.044131018 -395.044131018 Force two-norm initial, final = 0.16771 5.31673e-07 Force max component initial, final = 0.115539 4.44036e-07 Final line search alpha, max atom move = 1 4.44036e-07 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4541 | 1.4541 | 1.4541 | 0.0 | 87.03 Neigh | 0.014125 | 0.014125 | 0.014125 | 0.0 | 0.85 Comm | 0.056802 | 0.056802 | 0.056802 | 0.0 | 3.40 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.01 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.07 Other | | 0.1444 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 Neighbor list builds = 37 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 : 1923049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923049 -395.07382 -395.07382 -138.66157 -154.76153 -25.976469 -235.2467 -395.07382 0 1923100 -395.07519 -395.07519 2.3362385 -0.87950348 7.0509547 0.83726417 -395.07519 0 1923200 -395.07526 -395.07526 -0.25650133 -0.57909301 -0.78199309 0.59158212 -395.07526 0 1923300 -395.07526 -395.07526 1.6339917 0.86322973 2.874068 1.1646773 -395.07526 0 1923400 -395.07526 -395.07526 -0.10727328 -0.083454216 -0.11498204 -0.12338359 -395.07526 0 1923500 -395.07526 -395.07526 -0.0010052539 -0.010498751 0.010680657 -0.0031976669 -395.07526 0 1923596 -395.07526 -395.07526 -0.00040291589 -0.00036762601 -0.0063996084 0.0055584867 -395.07526 0 Loop time of 0.615767 on 1 procs for 547 steps with 116 atoms 84.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.073818974 -395.075263772 -395.075263772 Force two-norm initial, final = 0.353711 1.09809e-05 Force max component initial, final = 0.282662 7.68617e-06 Final line search alpha, max atom move = 1 7.68617e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52312 | 0.52312 | 0.52312 | 0.0 | 84.95 Neigh | 0.023776 | 0.023776 | 0.023776 | 0.0 | 3.86 Comm | 0.014542 | 0.014542 | 0.014542 | 0.0 | 2.36 Output | 8.8453e-05 | 8.8453e-05 | 8.8453e-05 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.08 Other | | 0.05375 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 56 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 : 1923596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923596 -395.10863 -395.10863 -161.73709 -139.14936 -64.257909 -281.80399 -395.10863 0 1923600 -395.1092 -395.1092 -342.62211 -222.9776 -657.95628 -146.93245 -395.1092 0 1923700 -395.1102 -395.1102 4.6389003 6.2187657 6.7713912 0.92654399 -395.1102 0 1923800 -395.11021 -395.11021 -0.3206642 -0.48282142 -0.3653015 -0.11386967 -395.11021 0 1923900 -395.11021 -395.11021 -0.31051732 -0.13208777 -0.049199549 -0.75026465 -395.11021 0 1924000 -395.11021 -395.11021 0.036145819 0.085606327 0.10382734 -0.080996207 -395.11021 0 1924100 -395.11021 -395.11021 0.038965681 -0.0061421457 0.03001545 0.093023739 -395.11021 0 1924200 -395.11021 -395.11021 0.0075029281 -0.030318005 0.032697306 0.020129484 -395.11021 0 1924300 -395.11021 -395.11021 -0.0032549906 0.018487057 -0.061295512 0.033043483 -395.11021 0 1924400 -395.11021 -395.11021 0.0090503345 0.013248905 0.0082762485 0.0056258504 -395.11021 0 1924500 -395.11021 -395.11021 7.505678e-05 -0.00013153707 -2.1314017e-05 0.00037802142 -395.11021 0 1924600 -395.11021 -395.11021 0.00029136857 0.00021488892 0.00024676466 0.00041245214 -395.11021 0 1924649 -395.11021 -395.11021 -3.6414833e-05 -4.1634104e-05 -3.1853356e-05 -3.5757039e-05 -395.11021 0 Loop time of 1.59636 on 1 procs for 1053 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108633788 -395.110208742 -395.110208742 Force two-norm initial, final = 0.399862 8.31876e-08 Force max component initial, final = 0.338508 5.00011e-08 Final line search alpha, max atom move = 1 5.00011e-08 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4061 | 1.4061 | 1.4061 | 0.0 | 88.08 Neigh | 0.051282 | 0.051282 | 0.051282 | 0.0 | 3.21 Comm | 0.027939 | 0.027939 | 0.027939 | 0.0 | 1.75 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.0010548 | 0.0010548 | 0.0010548 | 0.0 | 0.07 Other | | 0.1098 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1924649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924649 -395.13934 -395.13934 -118.18298 -57.238894 -92.965801 -204.34425 -395.13934 0 1924700 -395.14005 -395.14005 5.1580174 8.6031937 -1.2486103 8.1194688 -395.14005 0 1924800 -395.14008 -395.14008 -0.16970844 -0.03790211 -0.091252222 -0.379971 -395.14008 0 1924900 -395.14008 -395.14008 -0.57185871 -0.89010765 0.11752962 -0.9429981 -395.14008 0 1925000 -395.14008 -395.14008 -0.089828753 -0.20692098 -0.17585921 0.11329393 -395.14008 0 1925100 -395.14008 -395.14008 0.0018338844 0.0059059981 0.0034130638 -0.0038174088 -395.14008 0 1925200 -395.14008 -395.14008 0.0028022053 0.0020464556 0.0070184164 -0.00065825621 -395.14008 0 1925300 -395.14008 -395.14008 0.00060494131 0.00076688772 0.00073004346 0.00031789275 -395.14008 0 1925400 -395.14008 -395.14008 0.00013742735 0.00018041028 0.00015539002 7.6481764e-05 -395.14008 0 1925500 -395.14008 -395.14008 -8.2515783e-07 -8.3208554e-07 -8.8227506e-07 -7.6111289e-07 -395.14008 0 1925600 -395.14008 -395.14008 8.6276886e-08 8.5368437e-08 9.2869626e-08 8.0592596e-08 -395.14008 0 1925682 -395.14008 -395.14008 -1.842886e-09 -1.5965803e-09 -1.6851286e-09 -2.2469491e-09 -395.14008 0 Loop time of 1.63615 on 1 procs for 1033 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.139342445 -395.140079649 -395.140079649 Force two-norm initial, final = 0.288237 4.32417e-12 Force max component initial, final = 0.245393 2.69831e-12 Final line search alpha, max atom move = 1 2.69831e-12 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4264 | 1.4264 | 1.4264 | 0.0 | 87.18 Neigh | 0.065989 | 0.065989 | 0.065989 | 0.0 | 4.03 Comm | 0.033529 | 0.033529 | 0.033529 | 0.0 | 2.05 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.07 Other | | 0.1089 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1925682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925682 -395.15817 -395.15817 -83.049382 6.8426275 -105.84682 -150.14395 -395.15817 0 1925700 -395.15848 -395.15848 -34.864248 -17.094079 -65.534616 -21.96405 -395.15848 0 1925800 -395.15857 -395.15857 -0.78929177 -1.6538018 0.72238825 -1.4364617 -395.15857 0 1925900 -395.15857 -395.15857 -0.0074341966 -0.088464465 0.21015863 -0.14399675 -395.15857 0 1926000 -395.15857 -395.15857 0.3208313 0.61124212 0.095417069 0.25583471 -395.15857 0 1926100 -395.15857 -395.15857 -0.021723658 0.051696442 -0.16617226 0.049304847 -395.15857 0 1926200 -395.15857 -395.15857 0.048841064 -0.020142517 0.090343569 0.076322141 -395.15857 0 1926300 -395.15857 -395.15857 0.022826091 0.013999095 0.0392622 0.015216979 -395.15857 0 1926400 -395.15857 -395.15857 0.0094862412 -0.039649403 0.038993226 0.029114901 -395.15857 0 1926500 -395.15857 -395.15857 0.0019042254 0.0084192967 0.0019446919 -0.0046513124 -395.15857 0 1926600 -395.15857 -395.15857 0.0011085651 0.0013705425 0.0010470033 0.00090814962 -395.15857 0 1926700 -395.15857 -395.15857 7.8993803e-05 0.00011426191 6.6457241e-05 5.626226e-05 -395.15857 0 1926800 -395.15857 -395.15857 -1.733021e-07 1.2115534e-05 -2.2716362e-05 1.0080922e-05 -395.15857 0 1926900 -395.15857 -395.15857 6.7296947e-08 1.2855219e-07 2.9983093e-08 4.3355559e-08 -395.15857 0 1927000 -395.15857 -395.15857 -5.5635707e-10 2.7434564e-09 -2.7228003e-09 -1.6897273e-09 -395.15857 0 1927014 -395.15857 -395.15857 2.853958e-09 3.2719162e-09 2.4911642e-09 2.7987936e-09 -395.15857 0 Loop time of 1.65545 on 1 procs for 1332 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158166754 -395.158570415 -395.158570415 Force two-norm initial, final = 0.22708 6.73382e-12 Force max component initial, final = 0.18027 3.92738e-12 Final line search alpha, max atom move = 1 3.92738e-12 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4534 | 1.4534 | 1.4534 | 0.0 | 87.80 Neigh | 0.039498 | 0.039498 | 0.039498 | 0.0 | 2.39 Comm | 0.039533 | 0.039533 | 0.039533 | 0.0 | 2.39 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.02 Modify | 0.0014372 | 0.0014372 | 0.0014372 | 0.0 | 0.09 Other | | 0.1212 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 84 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 : 1927014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927014 -395.16385 -395.16385 -8.054956 133.08766 -89.922164 -67.330367 -395.16385 0 1927100 -395.16398 -395.16398 1.9340957 1.4315287 2.6185393 1.7522191 -395.16398 0 1927200 -395.16398 -395.16398 0.24319491 0.46448229 -0.38317848 0.64828091 -395.16398 0 1927300 -395.16398 -395.16398 0.57474713 0.73904982 0.059348083 0.92584347 -395.16398 0 1927400 -395.16398 -395.16398 0.089727413 0.08407675 0.077332769 0.10777272 -395.16398 0 1927500 -395.16398 -395.16398 -0.00016891319 -0.00081810754 -6.0240185e-05 0.00037160816 -395.16398 0 1927600 -395.16398 -395.16398 -0.00027383998 -0.00025420157 -0.001749413 0.0011820947 -395.16398 0 1927700 -395.16398 -395.16398 4.484787e-05 0.00020988805 -1.1215516e-06 -7.4222886e-05 -395.16398 0 1927735 -395.16398 -395.16398 -7.8665463e-06 -2.0206012e-05 -6.4578377e-05 6.118475e-05 -395.16398 0 Loop time of 0.890384 on 1 procs for 721 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.163853828 -395.163978009 -395.163978009 Force two-norm initial, final = 0.210549 1.10531e-07 Force max component initial, final = 0.159768 7.75343e-08 Final line search alpha, max atom move = 1 7.75343e-08 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78902 | 0.78902 | 0.78902 | 0.0 | 88.62 Neigh | 0.014495 | 0.014495 | 0.014495 | 0.0 | 1.63 Comm | 0.02068 | 0.02068 | 0.02068 | 0.0 | 2.32 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.02 Modify | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.09 Other | | 0.06527 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1927735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927735 -395.1565 -395.1565 92.64664 284.06004 -65.613548 59.493425 -395.1565 0 1927800 -395.15667 -395.15667 0.50138549 -0.06046375 1.017154 0.54746627 -395.15667 0 1927900 -395.15667 -395.15667 -0.60455224 -0.61182824 -0.59927076 -0.60255773 -395.15667 0 1928000 -395.15667 -395.15667 1.7658302 1.4975559 1.4914774 2.3084573 -395.15667 0 1928100 -395.15667 -395.15667 -0.61222202 -2.348967 0.16052222 0.35177873 -395.15667 0 1928200 -395.15667 -395.15667 0.013752819 -0.055396293 0.089023566 0.0076311833 -395.15667 0 1928300 -395.15667 -395.15667 0.014352752 -0.016722677 -0.0087622339 0.068543167 -395.15667 0 1928400 -395.15667 -395.15667 0.01831069 0.02195462 0.0036645448 0.029312906 -395.15667 0 1928500 -395.15667 -395.15667 0.0052084308 0.0096287986 0.0079838275 -0.0019873337 -395.15667 0 1928600 -395.15667 -395.15667 0.000369613 0.00053636177 0.00028890332 0.00028357391 -395.15667 0 1928700 -395.15667 -395.15667 4.6276835e-05 9.2563495e-05 3.8265529e-05 8.0014813e-06 -395.15667 0 1928800 -395.15667 -395.15667 -7.1186598e-06 -6.2397353e-05 -0.00015883179 0.00019987316 -395.15667 0 1928900 -395.15667 -395.15667 -2.8871795e-08 5.0943368e-08 1.4827178e-07 -2.8583053e-07 -395.15667 0 1928974 -395.15667 -395.15667 1.0985274e-09 8.87715e-10 9.6563746e-10 1.4422298e-09 -395.15667 0 Loop time of 1.95442 on 1 procs for 1239 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.156502491 -395.156673399 -395.156673399 Force two-norm initial, final = 0.35825 3.91153e-12 Force max component initial, final = 0.340994 1.73153e-12 Final line search alpha, max atom move = 1 1.73153e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7531 | 1.7531 | 1.7531 | 0.0 | 89.70 Neigh | 0.005841 | 0.005841 | 0.005841 | 0.0 | 0.30 Comm | 0.033173 | 0.033173 | 0.033173 | 0.0 | 1.70 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.0012467 | 0.0012467 | 0.0012467 | 0.0 | 0.06 Other | | 0.1608 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 1928974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928974 -395.13822 -395.13822 129.57543 300.11792 -63.18884 151.7972 -395.13822 0 1929000 -395.13875 -395.13875 3.0743746 3.8046776 2.761589 2.6568573 -395.13875 0 1929100 -395.13881 -395.13881 -0.2917615 0.081888358 -0.41199976 -0.54517311 -395.13881 0 1929200 -395.13881 -395.13881 -0.45826825 -0.4657567 -0.59880454 -0.31024351 -395.13881 0 1929300 -395.13881 -395.13881 0.078986315 0.13021975 0.016784973 0.089954223 -395.13881 0 1929400 -395.13881 -395.13881 0.028606469 0.037974771 -0.0025173944 0.050362032 -395.13881 0 1929500 -395.13881 -395.13881 0.011316834 0.011799682 -0.012846302 0.034997123 -395.13881 0 1929600 -395.13881 -395.13881 0.0047526417 0.003686935 0.0047684076 0.0058025825 -395.13881 0 1929700 -395.13881 -395.13881 -0.023287008 -0.010988467 -0.032616935 -0.026255623 -395.13881 0 1929800 -395.13881 -395.13881 0.0014014447 4.643241e-05 0.0031649335 0.00099296815 -395.13881 0 1929900 -395.13881 -395.13881 1.6744465e-05 1.5202986e-05 1.587863e-05 1.9151778e-05 -395.13881 0 1930000 -395.13881 -395.13881 1.1401185e-06 9.1711652e-06 -2.686005e-06 -3.0648048e-06 -395.13881 0 1930100 -395.13881 -395.13881 -4.2225329e-08 -4.7082071e-08 -4.2172875e-08 -3.7421039e-08 -395.13881 0 Loop time of 1.42639 on 1 procs for 1126 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.138218463 -395.138810573 -395.138810573 Force two-norm initial, final = 0.415409 9.37774e-11 Force max component initial, final = 0.360321 5.65197e-11 Final line search alpha, max atom move = 1 5.65197e-11 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2477 | 1.2477 | 1.2477 | 0.0 | 87.47 Neigh | 0.025296 | 0.025296 | 0.025296 | 0.0 | 1.77 Comm | 0.049867 | 0.049867 | 0.049867 | 0.0 | 3.50 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.08 Other | | 0.1022 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 1930100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930100 -395.11242 -395.11242 130.33963 247.29749 -63.868417 207.58981 -395.11242 0 1930200 -395.11342 -395.11342 5.4253164 -6.5852214 8.6267261 14.234445 -395.11342 0 1930300 -395.11343 -395.11343 -1.1504825 -0.18705271 -0.89048652 -2.3739084 -395.11343 0 1930400 -395.11343 -395.11343 -0.52588432 -0.044672589 -0.67604586 -0.85693452 -395.11343 0 1930500 -395.11343 -395.11343 -0.22863556 -0.51743506 -0.18031068 0.011839049 -395.11343 0 1930600 -395.11343 -395.11343 0.38316332 0.49193753 0.49290334 0.1646491 -395.11343 0 1930700 -395.11343 -395.11343 -0.070154665 -0.11525291 -0.10737491 0.01216383 -395.11343 0 1930720 -395.11343 -395.11343 -0.043016015 -0.061821545 -0.013655526 -0.053570972 -395.11343 0 Loop time of 0.777311 on 1 procs for 620 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112423949 -395.113429296 -395.113429296 Force two-norm initial, final = 0.404394 0.000118582 Force max component initial, final = 0.296974 7.42389e-05 Final line search alpha, max atom move = 1 7.42389e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65361 | 0.65361 | 0.65361 | 0.0 | 84.09 Neigh | 0.0468 | 0.0468 | 0.0468 | 0.0 | 6.02 Comm | 0.018914 | 0.018914 | 0.018914 | 0.0 | 2.43 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.02 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.09 Other | | 0.05716 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 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 : 1930720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930720 -395.08016 -395.08016 106.93667 150.3016 -52.375858 222.88425 -395.08016 0 1930800 -395.08129 -395.08129 -2.2293568 -7.3850552 -0.76354349 1.4605283 -395.08129 0 1930900 -395.08131 -395.08131 0.13375142 -0.30008726 -0.18019224 0.88153375 -395.08131 0 1931000 -395.08131 -395.08131 -0.52426103 0.2628569 0.013721116 -1.8493611 -395.08131 0 1931100 -395.08131 -395.08131 0.40265446 0.45116176 0.41350988 0.34329174 -395.08131 0 1931200 -395.08131 -395.08131 -0.043532217 -0.050935051 -0.00062940536 -0.079032194 -395.08131 0 1931300 -395.08131 -395.08131 0.013577422 0.02844333 -9.1835678e-05 0.012380771 -395.08131 0 1931400 -395.08131 -395.08131 0.066262972 0.13104682 0.0044423732 0.063299727 -395.08131 0 1931500 -395.08131 -395.08131 0.00021292745 0.0073875768 -0.0039352557 -0.0028135388 -395.08131 0 1931600 -395.08131 -395.08131 0.00060846527 0.00054947207 0.00074589127 0.00053003248 -395.08131 0 1931700 -395.08131 -395.08131 7.1457725e-07 -6.0063704e-07 3.1791101e-06 -4.3474132e-07 -395.08131 0 1931800 -395.08131 -395.08131 2.4513914e-08 1.2001681e-07 7.5804491e-08 -1.2227956e-07 -395.08131 0 1931900 -395.08131 -395.08131 -2.0201672e-08 3.999565e-09 -3.2567267e-08 -3.2037312e-08 -395.08131 0 1931969 -395.08131 -395.08131 -1.668629e-09 -2.7907735e-09 -1.0850424e-10 -2.1066093e-09 -395.08131 0 Loop time of 2.0608 on 1 procs for 1249 steps with 116 atoms 61.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.080164338 -395.081312564 -395.081312564 Force two-norm initial, final = 0.343125 4.52813e-12 Force max component initial, final = 0.267722 3.3525e-12 Final line search alpha, max atom move = 1 3.3525e-12 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.793 | 1.793 | 1.793 | 0.0 | 87.01 Neigh | 0.039658 | 0.039658 | 0.039658 | 0.0 | 1.92 Comm | 0.036682 | 0.036682 | 0.036682 | 0.0 | 1.78 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.06 Other | | 0.19 | | | 9.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1931969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931969 -395.0399 -395.0399 42.411955 -34.795802 -34.228829 196.2605 -395.0399 0 1932000 -395.04086 -395.04086 -1.3923264 10.098659 -14.150169 -0.12546927 -395.04086 0 1932100 -395.04092 -395.04092 0.0087683422 -0.11887465 -0.21865051 0.36383019 -395.04092 0 1932200 -395.04092 -395.04092 0.88513898 1.2176164 0.61431256 0.82348797 -395.04092 0 1932300 -395.04092 -395.04092 -0.0069734553 0.015432881 -0.012813877 -0.02353937 -395.04092 0 1932400 -395.04092 -395.04092 -0.0057388884 -0.0079759593 -0.0040041897 -0.0052365161 -395.04092 0 1932500 -395.04092 -395.04092 -0.0030612463 -0.0026325712 0.0019886014 -0.0085397692 -395.04092 0 1932600 -395.04092 -395.04092 -0.0032828333 0.0004450635 -0.00076544654 -0.0095281169 -395.04092 0 1932700 -395.04092 -395.04092 -0.00079328593 -0.00023734998 -0.00067814372 -0.0014643641 -395.04092 0 1932800 -395.04092 -395.04092 9.960568e-07 1.0439761e-05 -1.7740956e-05 1.0289365e-05 -395.04092 0 1932900 -395.04092 -395.04092 2.0540275e-08 2.7820199e-08 2.1794957e-09 3.162113e-08 -395.04092 0 1933000 -395.04092 -395.04092 7.814082e-09 7.386274e-09 3.0506312e-09 1.3005341e-08 -395.04092 0 1933084 -395.04092 -395.04092 -4.1320313e-09 -2.8853551e-09 -4.1861637e-09 -5.324575e-09 -395.04092 0 Loop time of 1.15663 on 1 procs for 1115 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 = -395.039901576 -395.040923488 -395.040923488 Force two-norm initial, final = 0.261383 9.89914e-12 Force max component initial, final = 0.23579 6.3962e-12 Final line search alpha, max atom move = 1 6.3962e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98997 | 0.98997 | 0.98997 | 0.0 | 85.59 Neigh | 0.019307 | 0.019307 | 0.019307 | 0.0 | 1.67 Comm | 0.04451 | 0.04451 | 0.04451 | 0.0 | 3.85 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.02 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.10 Other | | 0.1015 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1933084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933084 -394.99062 -394.99062 -10.647306 -216.04411 -12.123784 196.22597 -394.99062 0 1933100 -394.99169 -394.99169 11.021199 19.332975 5.4163626 8.3142608 -394.99169 0 1933200 -394.99184 -394.99184 -0.74556889 0.28418825 0.72855947 -3.2494544 -394.99184 0 1933300 -394.99184 -394.99184 0.14651732 -0.03178513 0.30350337 0.16783372 -394.99184 0 1933400 -394.99184 -394.99184 0.071547478 0.086109978 0.16792338 -0.039390928 -394.99184 0 1933500 -394.99184 -394.99184 0.0095721628 0.011112525 -0.021627421 0.039231384 -394.99184 0 1933600 -394.99184 -394.99184 0.011647525 0.0065794078 0.011848382 0.016514784 -394.99184 0 1933700 -394.99184 -394.99184 0.0041304705 0.0047422464 0.0043281307 0.0033210345 -394.99184 0 1933800 -394.99184 -394.99184 -0.0064102632 -0.0051509218 -0.0059863779 -0.00809349 -394.99184 0 1933900 -394.99184 -394.99184 0.00011955318 0.00017621734 -0.00017689222 0.00035933442 -394.99184 0 1934000 -394.99184 -394.99184 1.1827446e-06 2.0436432e-05 -1.6951243e-05 6.304521e-08 -394.99184 0 1934100 -394.99184 -394.99184 3.1905758e-08 8.5732279e-08 1.3769525e-08 -3.7845308e-09 -394.99184 0 1934200 -394.99184 -394.99184 -2.885287e-08 3.5880114e-08 -5.0519246e-08 -7.1919478e-08 -394.99184 0 1934269 -394.99184 -394.99184 -2.5188103e-09 -2.565354e-09 -2.4954199e-09 -2.4956569e-09 -394.99184 0 Loop time of 2.30157 on 1 procs for 1185 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.990617749 -394.991839533 -394.991839533 Force two-norm initial, final = 0.365773 6.09989e-12 Force max component initial, final = 0.259588 3.08369e-12 Final line search alpha, max atom move = 1 3.08369e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0129 | 2.0129 | 2.0129 | 0.0 | 87.46 Neigh | 0.018343 | 0.018343 | 0.018343 | 0.0 | 0.80 Comm | 0.061169 | 0.061169 | 0.061169 | 0.0 | 2.66 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.01 Modify | 0.0013776 | 0.0013776 | 0.0013776 | 0.0 | 0.06 Other | | 0.2075 | | | 9.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1934269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934269 -394.93582 -394.93582 34.208489 -206.39804 14.103305 294.9202 -394.93582 0 1934300 -394.93814 -394.93814 15.593642 42.064477 23.912069 -19.195619 -394.93814 0 1934400 -394.9383 -394.9383 2.9457973 6.3228632 10.559469 -8.0449401 -394.9383 0 1934500 -394.93831 -394.93831 -0.98081594 0.56919205 -1.4808619 -2.030778 -394.93831 0 1934600 -394.93831 -394.93831 -0.2043666 -0.27495955 -0.042103794 -0.29603647 -394.93831 0 1934700 -394.93831 -394.93831 0.618825 -0.0096211971 1.4891663 0.37692985 -394.93831 0 1934800 -394.93831 -394.93831 0.049442696 -0.0040717444 0.14502819 0.0073716406 -394.93831 0 1934900 -394.93831 -394.93831 0.0027934596 0.0019394872 0.00662708 -0.0001861884 -394.93831 0 1935000 -394.93831 -394.93831 -0.0055658605 -0.00099585869 -0.0070895216 -0.0086122014 -394.93831 0 1935100 -394.93831 -394.93831 -9.7903184e-05 -0.00010127576 -7.7300015e-05 -0.00011513377 -394.93831 0 1935179 -394.93831 -394.93831 4.2180037e-05 3.4195894e-05 5.5051131e-05 3.7293085e-05 -394.93831 0 Loop time of 2.09253 on 1 procs for 910 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.93582089 -394.938307667 -394.938307667 Force two-norm initial, final = 0.454853 9.00374e-08 Force max component initial, final = 0.354377 6.61519e-08 Final line search alpha, max atom move = 1 6.61519e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7574 | 1.7574 | 1.7574 | 0.0 | 83.98 Neigh | 0.098615 | 0.098615 | 0.098615 | 0.0 | 4.71 Comm | 0.02955 | 0.02955 | 0.02955 | 0.0 | 1.41 Output | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.05 Other | | 0.2058 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935179 -394.88512 -394.88512 100.15413 -81.251291 24.881407 356.83226 -394.88512 0 1935200 -394.88791 -394.88791 0.26265118 4.7162999 -11.395614 7.4672679 -394.88791 0 1935300 -394.88825 -394.88825 -14.97466 -6.8618779 -17.422858 -20.639243 -394.88825 0 1935400 -394.88825 -394.88825 -1.0690447 -1.1864916 -1.6639898 -0.35665285 -394.88825 0 1935500 -394.88825 -394.88825 -1.3476288 -0.7883071 -0.72438051 -2.5301988 -394.88825 0 1935600 -394.88825 -394.88825 -0.22403245 -0.2685989 -0.33294993 -0.070548516 -394.88825 0 1935700 -394.88825 -394.88825 -0.010235017 -0.012589722 -0.017706838 -0.00040849012 -394.88825 0 1935797 -394.88825 -394.88825 4.8079462e-05 6.234768e-05 8.3709926e-05 -1.8192208e-06 -394.88825 0 Loop time of 0.778437 on 1 procs for 618 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.885120168 -394.888253999 -394.888253999 Force two-norm initial, final = 0.468714 3.63627e-07 Force max component initial, final = 0.428846 1.0062e-07 Final line search alpha, max atom move = 1 1.0062e-07 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63029 | 0.63029 | 0.63029 | 0.0 | 80.97 Neigh | 0.075665 | 0.075665 | 0.075665 | 0.0 | 9.72 Comm | 0.019233 | 0.019233 | 0.019233 | 0.0 | 2.47 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.08 Other | | 0.0525 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1935797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935797 -394.84076 -394.84076 102.43497 -30.996501 15.735301 322.56611 -394.84076 0 1935800 -394.84092 -394.84092 162.58427 137.54063 129.37878 220.83341 -394.84092 0 1935900 -394.84319 -394.84319 -9.8482507 -12.060317 -4.4518474 -13.032588 -394.84319 0 1936000 -394.84319 -394.84319 -0.026819644 -0.025590193 -0.0065340885 -0.048334649 -394.84319 0 1936100 -394.84319 -394.84319 -0.034471637 -0.03015775 -0.02566006 -0.0475971 -394.84319 0 1936200 -394.84319 -394.84319 0.00058767243 0.00049750682 -0.00053779323 0.0018033037 -394.84319 0 1936300 -394.84319 -394.84319 3.6116793e-06 -1.0144822e-06 4.5408991e-05 -3.3559471e-05 -394.84319 0 1936400 -394.84319 -394.84319 8.274323e-07 8.4960797e-07 5.7648901e-07 1.0561999e-06 -394.84319 0 1936500 -394.84319 -394.84319 1.0464765e-09 -5.2337285e-08 1.2655837e-07 -7.1081657e-08 -394.84319 0 1936531 -394.84319 -394.84319 -1.3478084e-08 2.4090123e-08 -6.6235952e-08 1.7115773e-09 -394.84319 0 Loop time of 0.906158 on 1 procs for 734 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.840756743 -394.843193388 -394.843193388 Force two-norm initial, final = 0.41527 8.62476e-11 Force max component initial, final = 0.387768 7.96388e-11 Final line search alpha, max atom move = 1 7.96388e-11 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77816 | 0.77816 | 0.77816 | 0.0 | 85.88 Neigh | 0.03563 | 0.03563 | 0.03563 | 0.0 | 3.93 Comm | 0.023159 | 0.023159 | 0.023159 | 0.0 | 2.56 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.09 Other | | 0.06818 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 78 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 : 1936531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936531 -394.80096 -394.80096 110.54873 -0.24296822 7.9180236 323.97114 -394.80096 0 1936600 -394.80309 -394.80309 -3.4989362 -12.675681 -10.305721 12.484594 -394.80309 0 1936700 -394.80313 -394.80313 1.419866 1.1031465 1.4309279 1.7255237 -394.80313 0 1936800 -394.80313 -394.80313 -0.73957633 -1.3348397 -0.18901181 -0.69487744 -394.80313 0 1936900 -394.80313 -394.80313 0.58623411 2.2591371 0.35023452 -0.85066924 -394.80313 0 1937000 -394.80313 -394.80313 0.02416565 0.01546182 0.022583421 0.034451709 -394.80313 0 1937100 -394.80313 -394.80313 0.0037669057 -0.010268341 -0.0019153708 0.023484429 -394.80313 0 1937200 -394.80313 -394.80313 -0.0038266103 -0.0044180134 -0.0051915186 -0.0018702989 -394.80313 0 1937300 -394.80313 -394.80313 9.7478023e-06 -4.6339247e-07 -1.5967962e-05 4.5674761e-05 -394.80313 0 1937400 -394.80313 -394.80313 7.9402646e-07 7.6596688e-07 6.0792273e-07 1.0081898e-06 -394.80313 0 1937500 -394.80313 -394.80313 -1.7513748e-09 -5.1462641e-10 -4.0798373e-09 -6.5966053e-10 -394.80313 0 1937562 -394.80313 -394.80313 -1.0138123e-09 -1.3761671e-09 5.6010113e-10 -2.2253711e-09 -394.80313 0 Loop time of 2.08585 on 1 procs for 1031 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.800959076 -394.803127396 -394.803127396 Force two-norm initial, final = 0.411553 3.59149e-12 Force max component initial, final = 0.389552 2.67567e-12 Final line search alpha, max atom move = 1 2.67567e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8023 | 1.8023 | 1.8023 | 0.0 | 86.41 Neigh | 0.067117 | 0.067117 | 0.067117 | 0.0 | 3.22 Comm | 0.09243 | 0.09243 | 0.09243 | 0.0 | 4.43 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00099754 | 0.00099754 | 0.00099754 | 0.0 | 0.05 Other | | 0.1228 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 81 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 : 1937562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937562 -394.76699 -394.76699 119.4621 23.434045 -0.13381756 335.08608 -394.76699 0 1937600 -394.76888 -394.76888 -2.3028861 0.93789894 -4.6585854 -3.1879718 -394.76888 0 1937700 -394.76897 -394.76897 -0.22430578 -0.15387046 -1.0060593 0.48701244 -394.76897 0 1937800 -394.76897 -394.76897 0.34463457 0.3400704 0.44597804 0.24785528 -394.76897 0 1937900 -394.76897 -394.76897 0.080708629 0.11122222 0.22147527 -0.090571606 -394.76897 0 1938000 -394.76897 -394.76897 -0.014686079 0.0039009095 -0.016140927 -0.031818221 -394.76897 0 1938100 -394.76897 -394.76897 0.00083190758 0.0016327508 0.00043928651 0.00042368543 -394.76897 0 1938200 -394.76897 -394.76897 8.4737037e-06 2.3821022e-05 -2.0670052e-05 2.2270141e-05 -394.76897 0 1938300 -394.76897 -394.76897 3.8492992e-08 5.1032055e-08 3.8654369e-08 2.5792551e-08 -394.76897 0 1938400 -394.76897 -394.76897 -1.6710397e-08 7.2190558e-08 -4.3208567e-08 -7.9113182e-08 -394.76897 0 1938479 -394.76897 -394.76897 -1.4985968e-08 -1.3685273e-08 -1.9979758e-08 -1.1292873e-08 -394.76897 0 Loop time of 1.36502 on 1 procs for 917 steps with 116 atoms 72.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.766994639 -394.768966811 -394.768966811 Force two-norm initial, final = 0.422034 3.21996e-11 Force max component initial, final = 0.403015 2.40366e-11 Final line search alpha, max atom move = 1 2.40366e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1485 | 1.1485 | 1.1485 | 0.0 | 84.14 Neigh | 0.077635 | 0.077635 | 0.077635 | 0.0 | 5.69 Comm | 0.039287 | 0.039287 | 0.039287 | 0.0 | 2.88 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.07 Other | | 0.09847 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1938479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938479 -394.74008 -394.74008 123.79657 49.36137 -7.1959049 329.22424 -394.74008 0 1938500 -394.74151 -394.74151 81.198939 117.38463 34.434185 91.777999 -394.74151 0 1938600 -394.74172 -394.74172 -0.46327487 -0.32702926 -0.62601676 -0.43677858 -394.74172 0 1938700 -394.74172 -394.74172 0.029324317 0.30700048 -0.21365938 -0.0053681492 -394.74172 0 1938800 -394.74172 -394.74172 -0.36610309 -0.46429645 -0.53109242 -0.1029204 -394.74172 0 1938900 -394.74172 -394.74172 0.02339066 0.031298731 0.019961888 0.018911359 -394.74172 0 1939000 -394.74172 -394.74172 -0.0081605846 -0.0087717028 -0.0090027639 -0.0067072871 -394.74172 0 1939073 -394.74172 -394.74172 0.0025832899 0.0019602185 0.0023238143 0.0034658369 -394.74172 0 Loop time of 1.00036 on 1 procs for 594 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.740079257 -394.741721222 -394.741721222 Force two-norm initial, final = 0.414618 7.25129e-06 Force max component initial, final = 0.396065 4.16922e-06 Final line search alpha, max atom move = 1 4.16922e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89163 | 0.89163 | 0.89163 | 0.0 | 89.13 Neigh | 0.026365 | 0.026365 | 0.026365 | 0.0 | 2.64 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 1.83 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.06 Other | | 0.06336 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 1939073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939073 -394.72055 -394.72055 120.05759 76.087981 -11.041379 295.12617 -394.72055 0 1939100 -394.72157 -394.72157 -4.770248 -6.6768148 -4.0609411 -3.5729881 -394.72157 0 1939200 -394.72171 -394.72171 0.10364423 -0.074204702 0.015606744 0.36953064 -394.72171 0 1939300 -394.72172 -394.72172 -0.14721667 -0.25785608 -0.070394812 -0.11339913 -394.72172 0 1939400 -394.72172 -394.72172 -0.072132619 0.19825665 -0.10770822 -0.30694629 -394.72172 0 1939500 -394.72172 -394.72172 -0.026812987 -0.21972401 0.016427755 0.1228573 -394.72172 0 1939600 -394.72172 -394.72172 -0.0070765649 -0.025813485 -0.0038584093 0.0084422001 -394.72172 0 1939700 -394.72172 -394.72172 -0.0008779823 0.00047927298 -0.0034461893 0.00033296944 -394.72172 0 1939800 -394.72172 -394.72172 -0.00039181568 -0.00051431156 -0.00047434934 -0.00018678614 -394.72172 0 1939900 -394.72172 -394.72172 -2.9217743e-07 -7.3812565e-07 -7.1300382e-07 5.7459719e-07 -394.72172 0 1940000 -394.72172 -394.72172 6.3456248e-10 -8.5391801e-09 3.3998275e-09 7.04304e-09 -394.72172 0 1940042 -394.72172 -394.72172 -1.6955269e-09 -1.3266258e-09 -2.5567113e-09 -1.2032436e-09 -394.72172 0 Loop time of 1.47402 on 1 procs for 969 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.720546709 -394.721715575 -394.721715575 Force two-norm initial, final = 0.376988 4.23756e-12 Force max component initial, final = 0.355132 3.07754e-12 Final line search alpha, max atom move = 1 3.07754e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3248 | 1.3248 | 1.3248 | 0.0 | 89.88 Neigh | 0.021231 | 0.021231 | 0.021231 | 0.0 | 1.44 Comm | 0.02853 | 0.02853 | 0.02853 | 0.0 | 1.94 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.02 Modify | 0.0010779 | 0.0010779 | 0.0010779 | 0.0 | 0.07 Other | | 0.09813 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 Neighbor list builds = 50 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 : 1940042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940042 -394.70804 -394.70804 102.09759 87.447885 -12.091314 230.93621 -394.70804 0 1940100 -394.70866 -394.70866 2.5691298 2.9131816 2.3466103 2.4475974 -394.70866 0 1940200 -394.70868 -394.70868 0.31513879 0.10009932 0.033817505 0.81149956 -394.70868 0 1940300 -394.70868 -394.70868 0.097649736 0.3067852 0.0494551 -0.063291096 -394.70868 0 1940400 -394.70868 -394.70868 -0.9607523 -1.189392 -0.90894699 -0.7839179 -394.70868 0 1940500 -394.70868 -394.70868 0.014495232 0.020154525 -0.017113999 0.040445171 -394.70868 0 1940600 -394.70868 -394.70868 0.038686271 0.044436192 0.067053533 0.0045690894 -394.70868 0 1940700 -394.70868 -394.70868 0.014467281 0.0078030118 0.027480467 0.0081183645 -394.70868 0 1940800 -394.70868 -394.70868 0.058686638 0.080388522 0.0056488386 0.090022553 -394.70868 0 1940900 -394.70868 -394.70868 -0.019539451 -0.0081927063 0.0062523248 -0.05667797 -394.70868 0 1940951 -394.70868 -394.70868 0.038995394 0.071429331 -0.0042793744 0.049836224 -394.70868 0 Loop time of 1.27063 on 1 procs for 909 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708041497 -394.708682856 -394.708682856 Force two-norm initial, final = 0.303657 0.000115955 Force max component initial, final = 0.277955 8.59828e-05 Final line search alpha, max atom move = 1 8.59828e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0882 | 1.0882 | 1.0882 | 0.0 | 85.64 Neigh | 0.021238 | 0.021238 | 0.021238 | 0.0 | 1.67 Comm | 0.050131 | 0.050131 | 0.050131 | 0.0 | 3.95 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.08 Other | | 0.1099 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15633 ave 15633 max 15633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15633 Ave neighs/atom = 134.767 Neighbor list builds = 47 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 : 1940951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940951 -394.70191 -394.70191 62.827726 67.974094 -13.876378 134.38546 -394.70191 0 1941000 -394.70209 -394.70209 6.3355321 -3.3475284 12.42681 9.9273149 -394.70209 0 1941100 -394.7021 -394.7021 1.4170401 2.4180913 0.97586338 0.85716557 -394.7021 0 1941200 -394.70211 -394.70211 -0.33685494 -0.87953628 -0.029167196 -0.10186135 -394.70211 0 1941300 -394.70211 -394.70211 -0.040094846 -0.4059231 -0.43696812 0.72260669 -394.70211 0 1941400 -394.70211 -394.70211 -0.18366784 -0.11706864 -0.23147616 -0.20245871 -394.70211 0 1941500 -394.70211 -394.70211 -0.019876795 -0.020354705 -0.032727641 -0.0065480382 -394.70211 0 1941600 -394.70211 -394.70211 -0.0068200163 -0.0055353829 -0.010263654 -0.0046610123 -394.70211 0 1941678 -394.70211 -394.70211 -0.025466934 -0.03735346 -0.023851771 -0.015195572 -394.70211 0 Loop time of 1.14602 on 1 procs for 727 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.701907528 -394.702105437 -394.702105437 Force two-norm initial, final = 0.184679 5.7459e-05 Force max component initial, final = 0.161778 4.49695e-05 Final line search alpha, max atom move = 1 4.49695e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 87.48 Neigh | 0.019086 | 0.019086 | 0.019086 | 0.0 | 1.67 Comm | 0.021914 | 0.021914 | 0.021914 | 0.0 | 1.91 Output | 0.00014448 | 0.00014448 | 0.00014448 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.07 Other | | 0.1015 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 1941678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941678 -394.70157 -394.70157 7.1399762 19.964009 -19.264455 20.720375 -394.70157 0 1941700 -394.70159 -394.70159 -8.4416779 -6.1751454 -13.047762 -6.1021262 -394.70159 0 1941800 -394.70159 -394.70159 0.8146402 0.62241374 1.8430019 -0.021495023 -394.70159 0 1941900 -394.70159 -394.70159 0.13655021 0.019363242 0.18013112 0.21015627 -394.70159 0 1942000 -394.70159 -394.70159 0.048837024 0.036575178 0.069040184 0.040895709 -394.70159 0 1942100 -394.70159 -394.70159 0.031143283 0.0099211659 0.038006619 0.045502065 -394.70159 0 1942200 -394.70159 -394.70159 0.0014038742 0.00063066359 0.0016557224 0.0019252366 -394.70159 0 1942300 -394.70159 -394.70159 0.00055860984 -0.0001602114 0.0014203953 0.00041564563 -394.70159 0 1942305 -394.70159 -394.70159 -0.0014191648 0.00019502273 -0.0022422975 -0.0022102197 -394.70159 0 Loop time of 0.774778 on 1 procs for 627 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.70157175 -394.701590743 -394.701590743 Force two-norm initial, final = 0.0430196 3.80491e-06 Force max component initial, final = 0.0249467 2.69978e-06 Final line search alpha, max atom move = 1 2.69978e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68041 | 0.68041 | 0.68041 | 0.0 | 87.82 Neigh | 0.00354 | 0.00354 | 0.00354 | 0.0 | 0.46 Comm | 0.018152 | 0.018152 | 0.018152 | 0.0 | 2.34 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.02 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.09 Other | | 0.07185 | | | 9.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1942305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942305 -394.70713 -394.70713 -39.89728 -18.121211 -18.634522 -82.936107 -394.70713 0 1942400 -394.70731 -394.70731 -0.27047204 0.53143354 0.2322365 -1.5750861 -394.70731 0 1942500 -394.70731 -394.70731 -0.14096717 -0.17769294 -0.10553794 -0.13967062 -394.70731 0 1942600 -394.70731 -394.70731 0.011136712 0.01071755 0.0088871311 0.013805454 -394.70731 0 1942700 -394.70731 -394.70731 -0.034289421 -0.013889944 -0.02958397 -0.05939435 -394.70731 0 1942794 -394.70731 -394.70731 -4.3351701e-05 -0.00018433911 -1.3080085e-05 6.7364095e-05 -394.70731 0 Loop time of 0.524147 on 1 procs for 489 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 = -394.707131811 -394.707307291 -394.707307291 Force two-norm initial, final = 0.110369 2.69293e-07 Force max component initial, final = 0.0998532 2.21922e-07 Final line search alpha, max atom move = 1 2.21922e-07 Iterations, force evaluations = 489 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44082 | 0.44082 | 0.44082 | 0.0 | 84.10 Neigh | 0.025393 | 0.025393 | 0.025393 | 0.0 | 4.84 Comm | 0.013809 | 0.013809 | 0.013809 | 0.0 | 2.63 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.10 Other | | 0.04354 | | | 8.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 26 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 : 1942794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942794 -394.71942 -394.71942 -70.436501 -30.81019 -10.723148 -169.77616 -394.71942 0 1942800 -394.7198 -394.7198 25.332859 -36.270332 8.5093216 103.75959 -394.7198 0 1942900 -394.71998 -394.71998 -4.2230692 -12.111357 6.2466862 -6.8045364 -394.71998 0 1943000 -394.71999 -394.71999 -0.54108744 -0.77667132 -0.25511514 -0.59147587 -394.71999 0 1943100 -394.71999 -394.71999 -0.010376373 -0.031322773 -0.00082696643 0.0010206207 -394.71999 0 1943200 -394.71999 -394.71999 -4.5780731e-06 0.00015872141 0.00012198126 -0.00029443688 -394.71999 0 1943300 -394.71999 -394.71999 6.6689271e-07 1.7592765e-06 -5.5822269e-07 7.9962431e-07 -394.71999 0 1943400 -394.71999 -394.71999 -2.7137797e-08 -7.4957548e-08 -5.6550353e-08 5.0094512e-08 -394.71999 0 1943455 -394.71999 -394.71999 -1.2173495e-09 -2.2816984e-09 -8.0284718e-10 -5.6750294e-10 -394.71999 0 Loop time of 1.12631 on 1 procs for 661 steps with 116 atoms 63.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.719416648 -394.719991669 -394.719991669 Force two-norm initial, final = 0.216833 5.14526e-12 Force max component initial, final = 0.204389 2.74647e-12 Final line search alpha, max atom move = 1 2.74647e-12 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95646 | 0.95646 | 0.95646 | 0.0 | 84.92 Neigh | 0.023001 | 0.023001 | 0.023001 | 0.0 | 2.04 Comm | 0.019704 | 0.019704 | 0.019704 | 0.0 | 1.75 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.07 Other | | 0.1263 | | | 11.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 1943455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943455 -394.73966 -394.73966 -92.216466 -28.371478 -3.9521078 -244.32581 -394.73966 0 1943500 -394.74071 -394.74071 -0.6205628 -23.265078 7.3403607 14.063029 -394.74071 0 1943600 -394.74079 -394.74079 0.51293607 -0.064672198 1.1541188 0.44936158 -394.74079 0 1943700 -394.74079 -394.74079 0.20410869 -0.23690067 0.86051471 -0.011287967 -394.74079 0 1943800 -394.74079 -394.74079 -0.038546085 -0.14300536 -0.0012842952 0.028651398 -394.74079 0 1943900 -394.74079 -394.74079 0.012727665 0.031047492 -0.022300049 0.029435552 -394.74079 0 1944000 -394.74079 -394.74079 -0.017345773 -0.011939444 -0.026693316 -0.013404558 -394.74079 0 1944100 -394.74079 -394.74079 -0.005532214 -0.0059973356 -0.0079104141 -0.0026888923 -394.74079 0 1944200 -394.74079 -394.74079 0.012382542 0.0090065493 0.021340782 0.006800294 -394.74079 0 1944300 -394.74079 -394.74079 0.00012623684 0.00016132605 0.00011204251 0.00010534196 -394.74079 0 1944400 -394.74079 -394.74079 1.471538e-05 7.5517113e-05 -7.3222347e-05 4.1851375e-05 -394.74079 0 1944500 -394.74079 -394.74079 6.6569e-07 8.9949776e-07 6.0405563e-07 4.9351661e-07 -394.74079 0 1944600 -394.74079 -394.74079 -4.3555762e-09 -5.4022375e-09 5.1674623e-09 -1.2831953e-08 -394.74079 0 1944632 -394.74079 -394.74079 -2.322668e-09 -3.1798045e-09 -4.7726577e-09 9.8445836e-10 -394.74079 0 Loop time of 1.8698 on 1 procs for 1177 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.739660182 -394.740786186 -394.740786186 Force two-norm initial, final = 0.307661 8.19127e-12 Force max component initial, final = 0.29409 5.74325e-12 Final line search alpha, max atom move = 1 5.74325e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6544 | 1.6544 | 1.6544 | 0.0 | 88.48 Neigh | 0.033562 | 0.033562 | 0.033562 | 0.0 | 1.79 Comm | 0.030941 | 0.030941 | 0.030941 | 0.0 | 1.65 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.01 Modify | 0.0011723 | 0.0011723 | 0.0011723 | 0.0 | 0.06 Other | | 0.1494 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15669 ave 15669 max 15669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15669 Ave neighs/atom = 135.078 Neighbor list builds = 60 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 : 1944632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944632 -394.76916 -394.76916 -113.53823 -25.135654 -4.7960313 -310.68299 -394.76916 0 1944700 -394.77088 -394.77088 -10.199268 -4.4476149 -13.637477 -12.512713 -394.77088 0 1944800 -394.77092 -394.77092 -0.053318675 -0.25246077 -0.032435905 0.12494065 -394.77092 0 1944900 -394.77092 -394.77092 0.31525288 0.184701 0.14830955 0.61274808 -394.77092 0 1945000 -394.77092 -394.77092 0.98331364 0.77107613 1.8194972 0.35936762 -394.77092 0 1945100 -394.77092 -394.77092 -0.2887066 -0.47437738 -0.25077363 -0.14096879 -394.77092 0 1945200 -394.77092 -394.77092 -0.071209364 0.045627646 -0.14825981 -0.11099593 -394.77092 0 1945300 -394.77092 -394.77092 -0.0031037723 0.020692325 0.0043626632 -0.034366306 -394.77092 0 1945400 -394.77092 -394.77092 -0.0096452052 -0.012206229 -0.0094037154 -0.0073256714 -394.77092 0 1945500 -394.77092 -394.77092 -0.0005458293 -0.0016525618 0.0014233331 -0.0014082591 -394.77092 0 1945600 -394.77092 -394.77092 -0.00076369408 -0.00081264325 -0.00050139754 -0.00097704144 -394.77092 0 1945700 -394.77092 -394.77092 -0.00077732844 -0.0010483311 -0.00048905735 -0.00079459684 -394.77092 0 1945800 -394.77092 -394.77092 -1.0781845e-06 6.882803e-06 1.42181e-06 -1.1539167e-05 -394.77092 0 1945900 -394.77092 -394.77092 -3.9760331e-08 -1.5506972e-07 3.4103651e-07 -3.0524778e-07 -394.77092 0 1946000 -394.77092 -394.77092 -1.1318994e-08 -1.3235852e-08 -1.240636e-08 -8.3147698e-09 -394.77092 0 1946041 -394.77092 -394.77092 -8.0550641e-10 -1.1439188e-10 -4.2704193e-10 -1.8750854e-09 -394.77092 0 Loop time of 2.03481 on 1 procs for 1409 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.769163913 -394.770922768 -394.770922768 Force two-norm initial, final = 0.389191 3.51773e-12 Force max component initial, final = 0.373883 2.25668e-12 Final line search alpha, max atom move = 1 2.25668e-12 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7405 | 1.7405 | 1.7405 | 0.0 | 85.54 Neigh | 0.063563 | 0.063563 | 0.063563 | 0.0 | 3.12 Comm | 0.08148 | 0.08148 | 0.08148 | 0.0 | 4.00 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.02 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.07 Other | | 0.1475 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1946041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946041 -394.80885 -394.80885 -136.39819 -26.029434 -14.393738 -368.77139 -394.80885 0 1946100 -394.81117 -394.81117 3.9037144 4.3348957 4.7925055 2.5837419 -394.81117 0 1946200 -394.81124 -394.81124 9.3873675 10.901854 11.049775 6.2104731 -394.81124 0 1946300 -394.81125 -394.81125 0.88225276 -1.3970711 1.4571219 2.5867075 -394.81125 0 1946400 -394.81125 -394.81125 -1.030405 -0.48092645 -1.9705426 -0.63974611 -394.81125 0 1946500 -394.81125 -394.81125 -0.035211739 -0.017421225 -0.043151382 -0.04506261 -394.81125 0 1946600 -394.81125 -394.81125 -0.0057584988 -0.0027670979 -0.0082007236 -0.0063076749 -394.81125 0 1946688 -394.81125 -394.81125 -0.011908024 -0.015119651 -0.012503624 -0.008100798 -394.81125 0 Loop time of 1.16093 on 1 procs for 647 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.808851566 -394.811246554 -394.811246554 Force two-norm initial, final = 0.461183 2.69906e-05 Force max component initial, final = 0.44367 1.81842e-05 Final line search alpha, max atom move = 1 1.81842e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92616 | 0.92616 | 0.92616 | 0.0 | 79.78 Neigh | 0.11258 | 0.11258 | 0.11258 | 0.0 | 9.70 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 1.81 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.0012319 | 0.0012319 | 0.0012319 | 0.0 | 0.11 Other | | 0.09976 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 106 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 : 1946688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946688 -394.85915 -394.85915 -152.83436 -14.901822 -27.301416 -416.29984 -394.85915 0 1946700 -394.86152 -394.86152 -14.526718 -12.838291 -11.250415 -19.491447 -394.86152 0 1946800 -394.8621 -394.8621 0.46467811 -2.6898971 2.209945 1.8739864 -394.8621 0 1946900 -394.86212 -394.86212 -0.086829994 0.087330385 -0.011928893 -0.33589147 -394.86212 0 1947000 -394.86212 -394.86212 -0.13373637 -0.053582084 0.073058554 -0.42068557 -394.86212 0 1947100 -394.86212 -394.86212 -0.042846829 -0.15786157 -0.0046312381 0.033952318 -394.86212 0 1947200 -394.86212 -394.86212 -0.0028363827 -0.0034204804 -0.0014377901 -0.0036508775 -394.86212 0 1947300 -394.86212 -394.86212 -0.00703877 0.0042902453 -0.015143707 -0.010262848 -394.86212 0 1947400 -394.86212 -394.86212 -0.00011348559 -0.00071858331 0.0032635751 -0.0028854486 -394.86212 0 1947500 -394.86212 -394.86212 3.4440898e-05 -0.00058866341 0.00048640941 0.00020557669 -394.86212 0 1947600 -394.86212 -394.86212 7.059931e-06 8.8566371e-06 7.2844026e-06 5.0387534e-06 -394.86212 0 1947700 -394.86212 -394.86212 -4.0234259e-08 -1.1379477e-07 -7.9075061e-08 7.2167055e-08 -394.86212 0 1947738 -394.86212 -394.86212 -7.9116623e-10 2.3022435e-09 1.181822e-09 -5.8575642e-09 -394.86212 0 Loop time of 1.69699 on 1 procs for 1050 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.859148107 -394.862117469 -394.862117469 Force two-norm initial, final = 0.519814 1.96382e-11 Force max component initial, final = 0.500696 7.0458e-12 Final line search alpha, max atom move = 1 7.0458e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4885 | 1.4885 | 1.4885 | 0.0 | 87.72 Neigh | 0.05335 | 0.05335 | 0.05335 | 0.0 | 3.14 Comm | 0.030923 | 0.030923 | 0.030923 | 0.0 | 1.82 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.07 Other | | 0.1228 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1947738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947738 -394.92002 -394.92002 -158.70221 18.706971 -38.173274 -456.64034 -394.92002 0 1947800 -394.92354 -394.92354 5.6372661 0.92923517 16.30284 -0.32027725 -394.92354 0 1947900 -394.92364 -394.92364 0.4199942 0.4251164 0.31177929 0.52308692 -394.92364 0 1948000 -394.92364 -394.92364 -0.33980867 -0.22243867 -0.42208204 -0.37490531 -394.92364 0 1948100 -394.92364 -394.92364 0.011576038 -0.28927769 0.027526874 0.29647893 -394.92364 0 1948200 -394.92364 -394.92364 0.0083828809 -0.010023951 0.0038289783 0.031343616 -394.92364 0 1948300 -394.92364 -394.92364 0.045994474 0.031291046 0.047557262 0.059135113 -394.92364 0 1948400 -394.92364 -394.92364 0.01566804 0.017449448 0.01903836 0.010516312 -394.92364 0 1948500 -394.92364 -394.92364 -0.0030576595 -0.0085285375 -0.0027778039 0.002133363 -394.92364 0 1948600 -394.92364 -394.92364 0.0061842296 0.0069373328 0.0012063964 0.01040896 -394.92364 0 1948602 -394.92364 -394.92364 -0.0001265566 -0.00068511827 0.00021882827 8.6620204e-05 -394.92364 0 Loop time of 0.929066 on 1 procs for 864 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 = -394.920023312 -394.923642991 -394.923642991 Force two-norm initial, final = 0.570997 1.55838e-06 Force max component initial, final = 0.549026 8.23325e-07 Final line search alpha, max atom move = 1 8.23325e-07 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78909 | 0.78909 | 0.78909 | 0.0 | 84.93 Neigh | 0.037197 | 0.037197 | 0.037197 | 0.0 | 4.00 Comm | 0.026062 | 0.026062 | 0.026062 | 0.0 | 2.81 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.02 Modify | 0.00086522 | 0.00086522 | 0.00086522 | 0.0 | 0.09 Other | | 0.07568 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 68 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 : 1948602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948602 -394.99128 -394.99128 -146.8833 94.806748 -44.285218 -491.17144 -394.99128 0 1948700 -394.99542 -394.99542 -4.5841142 -4.297165 -4.8607988 -4.5943786 -394.99542 0 1948800 -394.99544 -394.99544 -0.8666762 2.3752756 -5.5009663 0.52566217 -394.99544 0 1948900 -394.99545 -394.99545 -0.078100924 -0.040440754 0.86143279 -1.0552948 -394.99545 0 1949000 -394.99545 -394.99545 0.052652614 0.06575235 0.040574302 0.05163119 -394.99545 0 1949100 -394.99545 -394.99545 0.016477418 0.016812887 0.022057345 0.010562023 -394.99545 0 1949200 -394.99545 -394.99545 -0.00023414421 0.00049908821 -0.0018487791 0.0006472583 -394.99545 0 1949300 -394.99545 -394.99545 -0.0010118478 -0.0066585823 -0.0030708891 0.0066939279 -394.99545 0 1949400 -394.99545 -394.99545 2.9397103e-07 -1.5348008e-07 8.5243132e-08 9.5015004e-07 -394.99545 0 1949490 -394.99545 -394.99545 -3.9990567e-08 -4.7165225e-08 -3.0910095e-08 -4.1896381e-08 -394.99545 0 Loop time of 1.21065 on 1 procs for 888 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.991277155 -394.995446744 -394.995446744 Force two-norm initial, final = 0.625081 9.3259e-11 Force max component initial, final = 0.59033 5.66536e-11 Final line search alpha, max atom move = 1 5.66536e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0482 | 1.0482 | 1.0482 | 0.0 | 86.58 Neigh | 0.028257 | 0.028257 | 0.028257 | 0.0 | 2.33 Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 3.33 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00094008 | 0.00094008 | 0.00094008 | 0.0 | 0.08 Other | | 0.09268 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1949490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949490 -395.0677 -395.0677 -64.319625 219.01504 -21.761149 -390.21277 -395.0677 0 1949500 -395.06967 -395.06967 -226.63809 -192.67109 -321.74199 -165.5012 -395.06967 0 1949600 -395.0701 -395.0701 10.322855 15.584203 7.1091514 8.2752105 -395.0701 0 1949700 -395.07011 -395.07011 1.6828496 2.627717 1.2009627 1.2198691 -395.07011 0 1949800 -395.07011 -395.07011 0.11609126 0.40623304 0.11454285 -0.17250211 -395.07011 0 1949900 -395.07011 -395.07011 -0.35849757 -0.460231 -0.28489435 -0.33036737 -395.07011 0 1950000 -395.07011 -395.07011 -0.13438723 -0.17826945 -0.098056648 -0.1268356 -395.07011 0 1950100 -395.07011 -395.07011 -0.0932986 -0.090110697 -0.062667812 -0.12711729 -395.07011 0 1950200 -395.07011 -395.07011 -0.011872964 -0.07087496 0.031266261 0.0039898057 -395.07011 0 1950300 -395.07011 -395.07011 0.030495352 0.035121015 0.038258427 0.018106614 -395.07011 0 1950400 -395.07011 -395.07011 0.0025211847 -0.00010541782 0.0091235743 -0.0014546023 -395.07011 0 1950500 -395.07011 -395.07011 7.0148472e-06 -2.2198042e-05 0.00013133632 -8.8093733e-05 -395.07011 0 1950600 -395.07011 -395.07011 7.4827881e-07 -6.3390791e-06 5.0912116e-05 -4.2328201e-05 -395.07011 0 1950700 -395.07011 -395.07011 -1.0922358e-07 -2.9470596e-07 4.877214e-08 -8.1736912e-08 -395.07011 0 1950800 -395.07011 -395.07011 1.2715055e-09 1.4678718e-09 1.8802066e-09 4.6643813e-10 -395.07011 0 1950900 -395.07011 -395.07011 -2.4300908e-09 -2.2773009e-09 -3.1409387e-09 -1.8720328e-09 -395.07011 0 1950915 -395.07011 -395.07011 -1.0810286e-09 3.5747256e-10 -2.9261232e-09 -6.7443509e-10 -395.07011 0 Loop time of 2.07702 on 1 procs for 1425 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067697328 -395.070108043 -395.070108043 Force two-norm initial, final = 0.554226 3.65999e-12 Force max component initial, final = 0.468837 3.51553e-12 Final line search alpha, max atom move = 1 3.51553e-12 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8446 | 1.8446 | 1.8446 | 0.0 | 88.81 Neigh | 0.033555 | 0.033555 | 0.033555 | 0.0 | 1.62 Comm | 0.054643 | 0.054643 | 0.054643 | 0.0 | 2.63 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.01 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.07 Other | | 0.1425 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1950915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950915 -395.13695 -395.13695 -54.25744 143.68588 7.4027064 -313.86091 -395.13695 0 1951000 -395.13841 -395.13841 -0.54465655 2.6910681 -5.1749964 0.84995855 -395.13841 0 1951100 -395.13844 -395.13844 -0.33701607 -0.11712653 -0.41112836 -0.48279334 -395.13844 0 1951200 -395.13844 -395.13844 -0.13829137 -0.3610964 -0.18284465 0.12906693 -395.13844 0 1951300 -395.13844 -395.13844 -0.020339031 -0.031715387 -0.011011477 -0.018290227 -395.13844 0 1951400 -395.13844 -395.13844 0.011305026 0.014723103 0.021933362 -0.0027413854 -395.13844 0 1951500 -395.13844 -395.13844 0.00079253398 0.002326314 -0.0012344499 0.0012857379 -395.13844 0 1951600 -395.13844 -395.13844 0.00057001758 0.00034648623 0.00074845026 0.00061511624 -395.13844 0 1951647 -395.13844 -395.13844 1.354151e-06 3.8287422e-06 5.1355305e-08 1.8235534e-07 -395.13844 0 Loop time of 1.03045 on 1 procs for 732 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.136951401 -395.138438025 -395.138438025 Force two-norm initial, final = 0.428273 1.48921e-08 Force max component initial, final = 0.377055 4.59794e-09 Final line search alpha, max atom move = 1 4.59794e-09 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84299 | 0.84299 | 0.84299 | 0.0 | 81.81 Neigh | 0.059745 | 0.059745 | 0.059745 | 0.0 | 5.80 Comm | 0.03483 | 0.03483 | 0.03483 | 0.0 | 3.38 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.09211 | | | 8.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1951647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951647 -395.19643 -395.19643 -109.05832 -45.526519 29.132395 -310.78082 -395.19643 0 1951700 -395.19785 -395.19785 -3.6092147 -27.322499 14.224608 2.2702473 -395.19785 0 1951800 -395.1979 -395.1979 -0.21636538 -0.43512331 -0.080483963 -0.13348885 -395.1979 0 1951900 -395.1979 -395.1979 0.8736062 0.38543335 1.7098988 0.52548649 -395.1979 0 1952000 -395.1979 -395.1979 -0.025218043 -0.38695926 0.25644881 0.054856316 -395.1979 0 1952100 -395.1979 -395.1979 0.06182038 0.072588132 0.041565772 0.071307236 -395.1979 0 1952200 -395.1979 -395.1979 0.052358984 0.031496876 0.15626948 -0.03068941 -395.1979 0 1952225 -395.1979 -395.1979 0.04692771 -0.0080657845 0.098927621 0.049921293 -395.1979 0 Loop time of 0.999496 on 1 procs for 578 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.196426772 -395.197899886 -395.197899886 Force two-norm initial, final = 0.39319 0.000139429 Force max component initial, final = 0.373317 0.000118799 Final line search alpha, max atom move = 1 0.000118799 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83932 | 0.83932 | 0.83932 | 0.0 | 83.97 Neigh | 0.030816 | 0.030816 | 0.030816 | 0.0 | 3.08 Comm | 0.044819 | 0.044819 | 0.044819 | 0.0 | 4.48 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.06 Other | | 0.08386 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 61 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 : 1952225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952225 -395.24728 -395.24728 -145.71538 -178.27279 44.252433 -303.12578 -395.24728 0 1952300 -395.24871 -395.24871 5.1241844 1.4296507 7.8754536 6.0674489 -395.24871 0 1952400 -395.24873 -395.24873 0.56930532 0.73452368 -0.72945162 1.7028439 -395.24873 0 1952500 -395.24873 -395.24873 0.018930211 0.038134976 0.022470866 -0.0038152104 -395.24873 0 1952600 -395.24873 -395.24873 0.095728628 -0.008737771 0.18028479 0.11563886 -395.24873 0 1952700 -395.24873 -395.24873 -0.0046260085 -0.01424895 -0.027161921 0.027532845 -395.24873 0 1952800 -395.24873 -395.24873 -0.0098114074 -0.0052771349 -0.015127745 -0.0090293418 -395.24873 0 1952900 -395.24873 -395.24873 -0.0001115197 0.00021044481 -0.00016469656 -0.00038030736 -395.24873 0 1953000 -395.24873 -395.24873 -1.6827865e-06 1.9103466e-06 -6.389585e-06 -5.6912095e-07 -395.24873 0 1953100 -395.24873 -395.24873 -5.7418534e-09 -2.4284135e-08 2.202182e-08 -1.4963245e-08 -395.24873 0 1953137 -395.24873 -395.24873 -4.396215e-09 -2.6919188e-09 -3.2532654e-09 -7.2434607e-09 -395.24873 0 Loop time of 1.36351 on 1 procs for 912 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.247283423 -395.248733584 -395.248733584 Force two-norm initial, final = 0.437265 1.20555e-11 Force max component initial, final = 0.364059 8.70012e-12 Final line search alpha, max atom move = 1 8.70012e-12 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1687 | 1.1687 | 1.1687 | 0.0 | 85.72 Neigh | 0.070799 | 0.070799 | 0.070799 | 0.0 | 5.19 Comm | 0.023695 | 0.023695 | 0.023695 | 0.0 | 1.74 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.010172 | 0.010172 | 0.010172 | 0.0 | 0.75 Other | | 0.08991 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 1953137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953137 -395.28931 -395.28931 -157.11064 -250.99815 45.536938 -265.87071 -395.28931 0 1953200 -395.29034 -395.29034 -12.301076 -12.59764 -11.323882 -12.981707 -395.29034 0 1953300 -395.29038 -395.29038 1.0758686 0.61951745 0.65683731 1.9512509 -395.29038 0 1953400 -395.29038 -395.29038 0.40955877 0.17496343 0.22470158 0.8290113 -395.29038 0 1953500 -395.29038 -395.29038 -0.59591864 -0.64174984 -0.12858182 -1.0174243 -395.29038 0 1953600 -395.29038 -395.29038 -0.029364454 -0.052662836 -0.035031852 -0.00039867547 -395.29038 0 1953700 -395.29038 -395.29038 -0.050439837 -0.0099855405 -0.041580741 -0.09975323 -395.29038 0 1953800 -395.29038 -395.29038 -0.0076999488 -0.022180049 0.015142635 -0.016062432 -395.29038 0 1953900 -395.29038 -395.29038 0.00016229239 0.00055369873 -6.5368785e-05 -1.4527733e-06 -395.29038 0 1954000 -395.29038 -395.29038 0.00023765175 0.0014050104 -0.0013918852 0.00069983005 -395.29038 0 1954082 -395.29038 -395.29038 0.00015430564 0.00023514147 0.00016620763 6.1567829e-05 -395.29038 0 Loop time of 1.61598 on 1 procs for 945 steps with 116 atoms 54.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.289310705 -395.290384132 -395.290384132 Force two-norm initial, final = 0.450147 3.67148e-07 Force max component initial, final = 0.319244 2.82345e-07 Final line search alpha, max atom move = 1 2.82345e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4267 | 1.4267 | 1.4267 | 0.0 | 88.29 Neigh | 0.027406 | 0.027406 | 0.027406 | 0.0 | 1.70 Comm | 0.061195 | 0.061195 | 0.061195 | 0.0 | 3.79 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00090837 | 0.00090837 | 0.00090837 | 0.0 | 0.06 Other | | 0.09957 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 1954082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954082 -395.31894 -395.31894 -146.55801 -285.95863 39.539654 -193.25504 -395.31894 0 1954100 -395.31938 -395.31938 28.753186 1.9747808 5.5356846 78.749093 -395.31938 0 1954200 -395.31945 -395.31945 -1.3318828 2.5019015 -2.3493277 -4.1482222 -395.31945 0 1954300 -395.31945 -395.31945 0.21455967 -0.50645418 0.23840193 0.91173127 -395.31945 0 1954400 -395.31945 -395.31945 -0.25662205 -0.37890424 -0.13011479 -0.26084711 -395.31945 0 1954500 -395.31945 -395.31945 0.028100391 0.021504668 0.026463868 0.036332638 -395.31945 0 1954600 -395.31945 -395.31945 0.0049415548 -0.007188965 0.026417902 -0.0044042725 -395.31945 0 1954700 -395.31945 -395.31945 0.017295058 0.022453003 0.014315672 0.0151165 -395.31945 0 1954800 -395.31945 -395.31945 0.0016243912 -0.0019555131 0.010298679 -0.0034699919 -395.31945 0 1954900 -395.31945 -395.31945 5.289157e-06 4.0875199e-05 9.644565e-06 -3.4652293e-05 -395.31945 0 1955000 -395.31945 -395.31945 3.2385246e-08 1.0296121e-08 1.2199723e-08 7.4659893e-08 -395.31945 0 1955100 -395.31945 -395.31945 1.9091981e-08 -2.321146e-09 3.8628245e-08 2.0968843e-08 -395.31945 0 1955155 -395.31945 -395.31945 4.3261558e-09 5.6929002e-09 3.7757613e-09 3.5098058e-09 -395.31945 0 Loop time of 2.04386 on 1 procs for 1073 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.318941557 -395.319453476 -395.319453476 Force two-norm initial, final = 0.420496 9.50125e-12 Force max component initial, final = 0.343285 6.83484e-12 Final line search alpha, max atom move = 1 6.83484e-12 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8145 | 1.8145 | 1.8145 | 0.0 | 88.78 Neigh | 0.037317 | 0.037317 | 0.037317 | 0.0 | 1.83 Comm | 0.060027 | 0.060027 | 0.060027 | 0.0 | 2.94 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.05 Other | | 0.1308 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3761 ave 3761 max 3761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 1955155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955155 -395.33141 -395.33141 -62.593856 -204.05451 60.59813 -44.325189 -395.33141 0 1955200 -395.3315 -395.3315 2.2768207 9.4548643 3.129234 -5.7536364 -395.3315 0 1955300 -395.3315 -395.3315 -1.2585913 -2.1819638 -0.20961705 -1.3841929 -395.3315 0 1955400 -395.3315 -395.3315 -0.77227341 -0.13911308 -1.0856769 -1.0920303 -395.3315 0 1955500 -395.3315 -395.3315 -0.26378277 -0.49471352 -0.099440075 -0.19719471 -395.3315 0 1955600 -395.3315 -395.3315 0.55867584 1.2625222 0.37786218 0.03564318 -395.3315 0 1955700 -395.3315 -395.3315 0.2167764 0.44550435 0.070035638 0.1347892 -395.3315 0 1955800 -395.3315 -395.3315 0.14981116 0.21287681 0.23548286 0.0010737948 -395.3315 0 1955900 -395.3315 -395.3315 -0.39031101 -0.19844146 -0.68812366 -0.2843679 -395.3315 0 1956000 -395.3315 -395.3315 -0.21529223 -0.11535462 -0.13198745 -0.39853463 -395.3315 0 1956100 -395.3315 -395.3315 -0.24269873 -0.22134541 -0.357746 -0.14900477 -395.3315 0 1956200 -395.3315 -395.3315 -0.10749104 -0.13521635 -0.1157627 -0.071494073 -395.3315 0 1956300 -395.3315 -395.3315 0.23755977 0.20112752 0.1282578 0.38329398 -395.3315 0 1956400 -395.3315 -395.3315 0.075745708 0.055819098 0.03596297 0.13545506 -395.3315 0 1956500 -395.3315 -395.3315 0.01308331 -0.0022889083 0.030355398 0.011183439 -395.3315 0 1956600 -395.3315 -395.3315 0.00055058805 0.00027123379 -0.0001691986 0.001549729 -395.3315 0 1956700 -395.3315 -395.3315 -1.0509807e-05 1.9947425e-07 -8.2655215e-05 5.0926321e-05 -395.3315 0 1956800 -395.3315 -395.3315 3.174231e-07 1.9069206e-06 1.6569298e-08 -9.7122059e-07 -395.3315 0 1956900 -395.3315 -395.3315 -1.5360919e-08 -2.5912939e-08 -4.1874926e-08 2.1705106e-08 -395.3315 0 1957000 -395.3315 -395.3315 -5.4646661e-09 -1.4109258e-08 6.6264979e-09 -8.9112386e-09 -395.3315 0 1957006 -395.3315 -395.3315 1.2038439e-09 9.2300822e-10 3.1447544e-09 -4.5623087e-10 -395.3315 0 Loop time of 3.01998 on 1 procs for 1851 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.331407679 -395.331500536 -395.331500536 Force two-norm initial, final = 0.261678 5.08991e-12 Force max component initial, final = 0.24491 3.77337e-12 Final line search alpha, max atom move = 1 3.77337e-12 Iterations, force evaluations = 1851 3702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6592 | 2.6592 | 2.6592 | 0.0 | 88.05 Neigh | 0.010011 | 0.010011 | 0.010011 | 0.0 | 0.33 Comm | 0.074373 | 0.074373 | 0.074373 | 0.0 | 2.46 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.01 Modify | 0.0019867 | 0.0019867 | 0.0019867 | 0.0 | 0.07 Other | | 0.274 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 1957006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957006 -395.32395 -395.32395 60.209417 -37.014518 95.767449 121.87532 -395.32395 0 1957100 -395.32427 -395.32427 -3.9053815 -4.5270922 -2.2847167 -4.9043356 -395.32427 0 1957200 -395.32427 -395.32427 0.12541594 0.27594934 -0.039707614 0.14000608 -395.32427 0 1957300 -395.32427 -395.32427 0.020370229 0.0072055952 0.057576729 -0.0036716374 -395.32427 0 1957400 -395.32427 -395.32427 0.034583951 0.043870944 0.027771855 0.032109056 -395.32427 0 1957500 -395.32427 -395.32427 0.0088991037 0.015262774 -0.0035036374 0.014938174 -395.32427 0 1957600 -395.32427 -395.32427 0.017631387 0.040549228 -0.0056180349 0.017962969 -395.32427 0 1957700 -395.32427 -395.32427 0.0034859857 0.015376375 -0.0016660524 -0.0032523654 -395.32427 0 1957800 -395.32427 -395.32427 0.0062702582 0.0052106135 0.0076451917 0.0059549694 -395.32427 0 1957900 -395.32427 -395.32427 9.4042169e-05 0.00030008841 0.00013360145 -0.00015156336 -395.32427 0 1958000 -395.32427 -395.32427 -2.6554099e-05 -8.1506232e-05 0.00016290086 -0.00016105692 -395.32427 0 1958100 -395.32427 -395.32427 -4.7668113e-07 3.1199029e-06 -4.0195393e-06 -5.3040697e-07 -395.32427 0 1958200 -395.32427 -395.32427 -1.2730573e-08 -2.120474e-08 -2.6518669e-09 -1.4335113e-08 -395.32427 0 1958300 -395.32427 -395.32427 -6.7459415e-09 -2.1263276e-08 -8.0176687e-09 9.0431204e-09 -395.32427 0 1958400 -395.32427 -395.32427 -1.9626851e-08 -2.1848961e-08 -2.1092323e-08 -1.5939268e-08 -395.32427 0 1958423 -395.32427 -395.32427 -5.1429969e-10 -1.9031297e-08 3.7947691e-09 1.3693629e-08 -395.32427 0 Loop time of 2.43696 on 1 procs for 1417 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.323954039 -395.324267666 -395.324267666 Force two-norm initial, final = 0.19939 2.85551e-11 Force max component initial, final = 0.146265 2.28444e-11 Final line search alpha, max atom move = 1 2.28444e-11 Iterations, force evaluations = 1417 2834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1154 | 2.1154 | 2.1154 | 0.0 | 86.80 Neigh | 0.054615 | 0.054615 | 0.054615 | 0.0 | 2.24 Comm | 0.088321 | 0.088321 | 0.088321 | 0.0 | 3.62 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.01 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.06 Other | | 0.1769 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 52 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 : 1958423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958423 -395.36727 -395.36727 -202.57425 -114.28543 -180.56959 -312.86774 -395.36727 0 1958500 -395.36836 -395.36836 -2.0773385 -3.7811001 -0.75474501 -1.6961706 -395.36836 0 1958600 -395.36839 -395.36839 0.55926377 0.93732489 0.65741547 0.083050942 -395.36839 0 1958700 -395.36839 -395.36839 0.27256458 -0.059691224 0.61911272 0.25827224 -395.36839 0 1958800 -395.36839 -395.36839 0.31538946 0.9770181 0.33135092 -0.36220064 -395.36839 0 1958900 -395.36839 -395.36839 0.16509821 0.32383285 0.22406553 -0.052603734 -395.36839 0 1959000 -395.36839 -395.36839 0.076152237 0.043057777 -0.019693965 0.2050929 -395.36839 0 1959100 -395.36839 -395.36839 0.031821292 0.048488886 0.08377851 -0.03680352 -395.36839 0 1959200 -395.36839 -395.36839 -0.0022779577 -0.0088519352 0.0065785104 -0.0045604482 -395.36839 0 1959300 -395.36839 -395.36839 -0.0030579255 -0.0037819447 -0.0016038889 -0.0037879429 -395.36839 0 1959400 -395.36839 -395.36839 -8.7684054e-06 -1.8632476e-05 6.3891348e-06 -1.4061875e-05 -395.36839 0 1959500 -395.36839 -395.36839 -2.8859118e-07 -6.2985055e-07 -9.4055689e-07 7.0463391e-07 -395.36839 0 1959600 -395.36839 -395.36839 1.4092259e-09 -1.8129283e-08 -4.5071576e-09 2.6864119e-08 -395.36839 0 1959669 -395.36839 -395.36839 8.3761116e-09 1.1293089e-08 3.4895039e-09 1.0345742e-08 -395.36839 0 Loop time of 1.52678 on 1 procs for 1246 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.367273428 -395.368388504 -395.368388504 Force two-norm initial, final = 0.465069 1.90346e-11 Force max component initial, final = 0.375506 1.35503e-11 Final line search alpha, max atom move = 1 1.35503e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3207 | 1.3207 | 1.3207 | 0.0 | 86.50 Neigh | 0.017399 | 0.017399 | 0.017399 | 0.0 | 1.14 Comm | 0.045223 | 0.045223 | 0.045223 | 0.0 | 2.96 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.02 Modify | 0.0011959 | 0.0011959 | 0.0011959 | 0.0 | 0.08 Other | | 0.142 | | | 9.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 38 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 : 1959669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959669 -395.34325 -395.34325 140.00736 55.688551 135.56543 228.76809 -395.34325 0 1959700 -395.34389 -395.34389 -8.9075306 -20.734625 -1.7011331 -4.286834 -395.34389 0 1959800 -395.34393 -395.34393 -2.7181792 0.24242305 -6.7740515 -1.6229091 -395.34393 0 1959900 -395.34393 -395.34393 -0.69681992 -0.30268365 -0.60090141 -1.1868747 -395.34393 0 1960000 -395.34393 -395.34393 -0.6233173 -0.20569806 -0.53382063 -1.1304332 -395.34393 0 1960100 -395.34393 -395.34393 0.13026497 0.30868315 -0.35885555 0.44096731 -395.34393 0 1960200 -395.34393 -395.34393 -0.080493537 -0.23354993 -0.11632935 0.10839867 -395.34393 0 1960300 -395.34393 -395.34393 0.024540242 0.016237737 0.091317735 -0.033934747 -395.34393 0 1960400 -395.34393 -395.34393 -0.011641737 -0.069224528 -0.0035081862 0.037807501 -395.34393 0 1960500 -395.34393 -395.34393 0.00011425793 -9.457546e-05 0.0024718367 -0.0020344874 -395.34393 0 1960600 -395.34393 -395.34393 0.0055285956 0.0072978039 0.0065414438 0.0027465392 -395.34393 0 1960700 -395.34393 -395.34393 5.4144738e-05 0.0008010037 0.00082976749 -0.001468337 -395.34393 0 1960800 -395.34393 -395.34393 0.00016500235 0.00013586109 0.00019899881 0.00016014716 -395.34393 0 1960900 -395.34393 -395.34393 4.3979504e-06 9.6267979e-06 5.2403447e-06 -1.6732914e-06 -395.34393 0 1960950 -395.34393 -395.34393 2.553299e-08 1.1662677e-07 5.0635177e-08 -9.0662976e-08 -395.34393 0 Loop time of 1.95428 on 1 procs for 1281 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.343253057 -395.343929583 -395.343929583 Force two-norm initial, final = 0.336476 4.83658e-10 Force max component initial, final = 0.274504 1.39973e-10 Final line search alpha, max atom move = 1 1.39973e-10 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6931 | 1.6931 | 1.6931 | 0.0 | 86.64 Neigh | 0.053952 | 0.053952 | 0.053952 | 0.0 | 2.76 Comm | 0.066963 | 0.066963 | 0.066963 | 0.0 | 3.43 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0012538 | 0.0012538 | 0.0012538 | 0.0 | 0.06 Other | | 0.1387 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 48 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 : 1960950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960950 -395.30061 -395.30061 168.55908 88.244583 127.56299 289.86965 -395.30061 0 1961000 -395.30151 -395.30151 -1.5810936 -1.1387908 -0.44963281 -3.1548572 -395.30151 0 1961100 -395.30155 -395.30155 1.1991897 1.9727281 1.8400062 -0.21516533 -395.30155 0 1961200 -395.30155 -395.30155 1.0729231 1.5243872 -0.059112733 1.753495 -395.30155 0 1961300 -395.30155 -395.30155 0.88761373 0.14810577 1.7486814 0.76605399 -395.30155 0 1961400 -395.30156 -395.30156 0.2181452 0.38974317 0.25047938 0.014213051 -395.30156 0 1961500 -395.30156 -395.30156 -0.63062491 -0.93064743 -0.76134775 -0.19987955 -395.30156 0 1961600 -395.30156 -395.30156 0.040810816 0.064675419 0.0014032964 0.056353733 -395.30156 0 1961700 -395.30156 -395.30156 -0.0013626678 -0.014254645 0.0062103717 0.00395627 -395.30156 0 1961800 -395.30156 -395.30156 -0.00044966174 0.0010908343 0.0016958203 -0.0041356398 -395.30156 0 1961900 -395.30156 -395.30156 -5.2913568e-05 -1.351488e-05 -3.6666892e-05 -0.00010855893 -395.30156 0 1962000 -395.30156 -395.30156 -3.7468629e-06 -1.8229353e-05 -1.9426181e-05 2.6414946e-05 -395.30156 0 1962100 -395.30156 -395.30156 4.1516449e-08 1.1943789e-09 5.6948395e-08 6.6406574e-08 -395.30156 0 1962200 -395.30156 -395.30156 -5.7388322e-10 -3.1560376e-09 3.4584886e-09 -2.0241007e-09 -395.30156 0 1962227 -395.30156 -395.30156 -2.1447451e-09 -1.088401e-08 1.3544928e-09 3.0952821e-09 -395.30156 0 Loop time of 1.73916 on 1 procs for 1277 steps with 116 atoms 70.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.300607026 -395.301558187 -395.301558187 Force two-norm initial, final = 0.405744 1.37509e-11 Force max component initial, final = 0.347875 1.30647e-11 Final line search alpha, max atom move = 1 1.30647e-11 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5032 | 1.5032 | 1.5032 | 0.0 | 86.43 Neigh | 0.037808 | 0.037808 | 0.037808 | 0.0 | 2.17 Comm | 0.033814 | 0.033814 | 0.033814 | 0.0 | 1.94 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.02 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.07 Other | | 0.1627 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1962227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962227 -395.24683 -395.24683 207.73867 132.16279 110.00712 381.04611 -395.24683 0 1962300 -395.24848 -395.24848 -18.4085 -8.2773003 -21.335721 -25.612479 -395.24848 0 1962400 -395.24851 -395.24851 0.39456458 -0.15745464 1.2266857 0.11446273 -395.24851 0 1962500 -395.24851 -395.24851 0.1546906 0.141774 0.15513228 0.16716552 -395.24851 0 1962600 -395.24851 -395.24851 -0.0014801064 -0.0021627482 -0.0032434769 0.00096590577 -395.24851 0 1962694 -395.24851 -395.24851 0.00074472337 0.00041133438 0.00096194431 0.00086089142 -395.24851 0 Loop time of 0.448873 on 1 procs for 467 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 = -395.246830476 -395.248512771 -395.248512771 Force two-norm initial, final = 0.515706 1.72929e-06 Force max component initial, final = 0.457384 1.15504e-06 Final line search alpha, max atom move = 1 1.15504e-06 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37654 | 0.37654 | 0.37654 | 0.0 | 83.88 Neigh | 0.026355 | 0.026355 | 0.026355 | 0.0 | 5.87 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 2.79 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.10 Other | | 0.03295 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1962694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962694 -395.19314 -395.19314 206.0801 142.01749 82.257866 393.96494 -395.19314 0 1962700 -395.19434 -395.19434 -204.33667 -289.32743 -303.66604 -20.016546 -395.19434 0 1962800 -395.19489 -395.19489 -37.911151 -43.700758 -36.51784 -33.514854 -395.19489 0 1962900 -395.1949 -395.1949 -2.5450553 -3.3403761 -2.1015665 -2.1932231 -395.1949 0 1963000 -395.1949 -395.1949 -0.32565943 -0.30929667 -0.12711063 -0.540571 -395.1949 0 1963100 -395.1949 -395.1949 0.1325523 0.16920457 0.084556792 0.14389554 -395.1949 0 1963200 -395.1949 -395.1949 -0.0037102983 -0.006543269 -0.011953809 0.0073661831 -395.1949 0 1963300 -395.1949 -395.1949 -0.0052941036 0.0047134341 -0.013831982 -0.0067637628 -395.1949 0 1963400 -395.1949 -395.1949 -0.00094152493 -0.00093830877 -0.001133879 -0.00075238707 -395.1949 0 1963500 -395.1949 -395.1949 -0.00018225475 -0.00013254155 -0.0002246785 -0.0001895442 -395.1949 0 1963600 -395.1949 -395.1949 -1.0766442e-06 -1.2008163e-06 -9.450431e-07 -1.0840733e-06 -395.1949 0 1963700 -395.1949 -395.1949 -2.6452018e-09 -2.6629836e-08 4.6320871e-09 1.4062143e-08 -395.1949 0 1963757 -395.1949 -395.1949 3.3297767e-10 8.5231213e-10 3.670835e-10 -2.2046263e-10 -395.1949 0 Loop time of 1.61327 on 1 procs for 1063 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.193139286 -395.194904544 -395.194904544 Force two-norm initial, final = 0.526327 2.67366e-12 Force max component initial, final = 0.473014 1.02351e-12 Final line search alpha, max atom move = 1 1.02351e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.392 | 1.392 | 1.392 | 0.0 | 86.29 Neigh | 0.047482 | 0.047482 | 0.047482 | 0.0 | 2.94 Comm | 0.029985 | 0.029985 | 0.029985 | 0.0 | 1.86 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.0011563 | 0.0011563 | 0.0011563 | 0.0 | 0.07 Other | | 0.1424 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 1963757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963757 -395.14346 -395.14346 125.69867 58.82216 45.434826 272.83902 -395.14346 0 1963800 -395.14418 -395.14418 1.5007532 1.7761949 2.9813713 -0.2553066 -395.14418 0 1963900 -395.14422 -395.14422 -0.52569488 -0.41306316 -0.79947598 -0.36454551 -395.14422 0 1964000 -395.14422 -395.14422 -0.010996771 -0.013480152 0.017139905 -0.036650065 -395.14422 0 1964100 -395.14422 -395.14422 -0.16495892 -0.10013453 -0.12537993 -0.26936229 -395.14422 0 1964200 -395.14422 -395.14422 0.000494927 0.0206522 0.012389277 -0.031556696 -395.14422 0 1964300 -395.14422 -395.14422 0.013940817 0.018937944 0.013602006 0.0092824996 -395.14422 0 1964400 -395.14422 -395.14422 -0.00021891951 -0.00068452335 -0.00058607651 0.00061384133 -395.14422 0 1964500 -395.14422 -395.14422 -6.981153e-07 -1.3955396e-06 3.2314807e-07 -1.0219544e-06 -395.14422 0 1964600 -395.14422 -395.14422 1.3091358e-09 1.178196e-08 1.2079867e-08 -1.9934419e-08 -395.14422 0 1964700 -395.14422 -395.14422 1.2092769e-09 3.8453367e-10 3.8043782e-10 2.8628593e-09 -395.14422 0 1964800 -395.14422 -395.14422 -2.3831214e-09 -4.5641267e-09 -1.4142689e-09 -1.1709685e-09 -395.14422 0 1964809 -395.14422 -395.14422 -5.7935975e-10 -5.3083169e-10 -6.5671891e-10 -5.5052864e-10 -395.14422 0 Loop time of 1.25287 on 1 procs for 1052 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.143457138 -395.144222249 -395.144222249 Force two-norm initial, final = 0.348068 1.53024e-12 Force max component initial, final = 0.32767 7.88894e-13 Final line search alpha, max atom move = 1 7.88894e-13 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0955 | 1.0955 | 1.0955 | 0.0 | 87.44 Neigh | 0.019998 | 0.019998 | 0.019998 | 0.0 | 1.60 Comm | 0.029036 | 0.029036 | 0.029036 | 0.0 | 2.32 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.02 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.09 Other | | 0.1069 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1964809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964809 -395.09864 -395.09864 74.189435 6.1075628 17.147918 199.31282 -395.09864 0 1964900 -395.09898 -395.09898 -0.75775971 8.2249691 -3.2334889 -7.2647594 -395.09898 0 1965000 -395.09899 -395.09899 -0.090962113 0.027237246 -0.34900422 0.048880637 -395.09899 0 1965100 -395.09899 -395.09899 -0.0129054 0.067354126 -0.17046246 0.064392138 -395.09899 0 1965200 -395.09899 -395.09899 0.0083882036 0.0022598638 0.021404987 0.0014997604 -395.09899 0 1965300 -395.09899 -395.09899 5.6614288e-05 0.00028052037 0.0005295443 -0.00064022181 -395.09899 0 1965400 -395.09899 -395.09899 6.8433289e-05 -0.0005204551 0.001152263 -0.00042650803 -395.09899 0 1965500 -395.09899 -395.09899 9.4068132e-05 0.00027568981 -0.00037561309 0.00038212768 -395.09899 0 1965600 -395.09899 -395.09899 2.0126651e-07 1.3360213e-07 1.6801704e-07 3.0218035e-07 -395.09899 0 1965700 -395.09899 -395.09899 -1.4102782e-08 -8.666663e-09 -1.1669153e-08 -2.1972529e-08 -395.09899 0 1965704 -395.09899 -395.09899 1.1899192e-10 -8.2031333e-10 1.0424551e-10 1.0730436e-09 -395.09899 0 Loop time of 1.13578 on 1 procs for 895 steps with 116 atoms 76.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.098636191 -395.098987332 -395.098987332 Force two-norm initial, final = 0.245017 5.26516e-12 Force max component initial, final = 0.239407 1.28878e-12 Final line search alpha, max atom move = 1 1.28878e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98359 | 0.98359 | 0.98359 | 0.0 | 86.60 Neigh | 0.018435 | 0.018435 | 0.018435 | 0.0 | 1.62 Comm | 0.023987 | 0.023987 | 0.023987 | 0.0 | 2.11 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.02 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.08 Other | | 0.1086 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 42 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 : 1965704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965704 -395.0629 -395.0629 53.212977 -9.1870289 7.1170947 161.70886 -395.0629 0 1965800 -395.06309 -395.06309 -1.4945734 -1.7973014 -2.6804423 -0.0059765074 -395.06309 0 1965900 -395.06309 -395.06309 -0.42459375 -0.5329315 -0.42126509 -0.31958466 -395.06309 0 1966000 -395.06309 -395.06309 0.0040934434 -0.0061106653 -0.0074695147 0.02586051 -395.06309 0 1966100 -395.06309 -395.06309 -0.010025902 -0.0095803528 -0.0085739034 -0.011923449 -395.06309 0 1966200 -395.06309 -395.06309 -0.0057680057 -0.010172728 -0.00027064539 -0.0068606438 -395.06309 0 1966300 -395.06309 -395.06309 -0.0070859752 -0.0082247712 -0.0048923007 -0.0081408536 -395.06309 0 1966400 -395.06309 -395.06309 -0.0032480059 -0.00097986961 -0.0047299713 -0.0040341768 -395.06309 0 1966500 -395.06309 -395.06309 2.2395942e-06 2.3590741e-06 1.9404703e-06 2.4192383e-06 -395.06309 0 1966600 -395.06309 -395.06309 1.27877e-07 2.8718031e-08 2.0788391e-07 1.4702907e-07 -395.06309 0 1966700 -395.06309 -395.06309 6.1068774e-09 8.8092507e-09 6.3719382e-09 3.1394432e-09 -395.06309 0 1966787 -395.06309 -395.06309 -4.1711045e-09 -4.1591422e-09 -5.8251897e-09 -2.5289816e-09 -395.06309 0 Loop time of 1.36528 on 1 procs for 1083 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.062896292 -395.063087178 -395.063087178 Force two-norm initial, final = 0.197097 9.20191e-12 Force max component initial, final = 0.194258 6.99868e-12 Final line search alpha, max atom move = 1 6.99868e-12 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2294 | 1.2294 | 1.2294 | 0.0 | 90.05 Neigh | 0.018502 | 0.018502 | 0.018502 | 0.0 | 1.36 Comm | 0.027824 | 0.027824 | 0.027824 | 0.0 | 2.04 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.08 Other | | 0.08822 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 43 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 : 1966787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966787 -395.03946 -395.03946 48.955763 -2.7374645 11.166489 138.43826 -395.03946 0 1966800 -395.03954 -395.03954 0.3506641 -3.940408 2.1824844 2.8099159 -395.03954 0 1966900 -395.03958 -395.03958 -0.19172441 -0.1455491 0.63925694 -1.0688811 -395.03958 0 1967000 -395.03958 -395.03958 0.39273354 1.2367761 -0.37916272 0.32058728 -395.03958 0 1967100 -395.03958 -395.03958 0.41753253 0.30639585 0.43415494 0.51204681 -395.03958 0 1967200 -395.03958 -395.03958 0.10887645 0.042658318 0.0022477663 0.28172327 -395.03958 0 1967300 -395.03958 -395.03958 0.0048572926 0.0017143483 -0.0057464499 0.018603979 -395.03958 0 1967400 -395.03958 -395.03958 0.0008985939 -0.0010618255 0.0033792761 0.00037833107 -395.03958 0 1967500 -395.03958 -395.03958 5.4825591e-06 -0.00025617419 -0.00014674639 0.00041936826 -395.03958 0 1967600 -395.03958 -395.03958 -1.0922595e-08 4.2041995e-08 -5.3116729e-08 -2.1693051e-08 -395.03958 0 1967700 -395.03958 -395.03958 4.0465425e-09 1.316758e-08 3.1920522e-09 -4.2200045e-09 -395.03958 0 1967758 -395.03958 -395.03958 2.5283909e-09 4.7570317e-09 1.1191412e-09 1.7089998e-09 -395.03958 0 Loop time of 1.7833 on 1 procs for 971 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039462614 -395.039577747 -395.039577747 Force two-norm initial, final = 0.167982 7.01524e-12 Force max component initial, final = 0.166316 5.71554e-12 Final line search alpha, max atom move = 1 5.71554e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.504 | 1.504 | 1.504 | 0.0 | 84.34 Neigh | 0.014332 | 0.014332 | 0.014332 | 0.0 | 0.80 Comm | 0.068797 | 0.068797 | 0.068797 | 0.0 | 3.86 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.05 Other | | 0.195 | | | 10.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 36 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 : 1967758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967758 -395.03008 -395.03008 44.76028 6.5767968 16.921082 110.78296 -395.03008 0 1967800 -395.03014 -395.03014 -0.9828985 1.5767609 -4.755139 0.22968257 -395.03014 0 1967900 -395.03014 -395.03014 -0.093864938 -0.26213015 -0.15503408 0.13556942 -395.03014 0 1968000 -395.03014 -395.03014 -0.072186558 -0.12772096 -0.090707025 0.0018683084 -395.03014 0 1968100 -395.03014 -395.03014 0.00085444719 0.023881223 -0.015990123 -0.0053277587 -395.03014 0 1968200 -395.03014 -395.03014 0.00040956504 4.3493385e-05 -0.00070381738 0.0018890191 -395.03014 0 1968300 -395.03014 -395.03014 -2.3692659e-06 -3.6533395e-06 -1.9001189e-05 1.5546731e-05 -395.03014 0 1968400 -395.03014 -395.03014 -7.1388649e-07 -8.1429341e-07 -3.3652005e-06 2.0378345e-06 -395.03014 0 1968500 -395.03014 -395.03014 -3.1478913e-08 -9.8789908e-07 -1.3353284e-07 1.0269952e-06 -395.03014 0 1968600 -395.03014 -395.03014 -2.1227142e-08 -1.4333966e-08 -3.472626e-08 -1.4621199e-08 -395.03014 0 1968675 -395.03014 -395.03014 1.9842249e-09 2.5056515e-09 -1.7969405e-10 3.6267172e-09 -395.03014 0 Loop time of 1.6908 on 1 procs for 917 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.030079837 -395.030143544 -395.030143544 Force two-norm initial, final = 0.13552 6.69584e-12 Force max component initial, final = 0.133102 4.35713e-12 Final line search alpha, max atom move = 1 4.35713e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5053 | 1.5053 | 1.5053 | 0.0 | 89.03 Neigh | 0.029438 | 0.029438 | 0.029438 | 0.0 | 1.74 Comm | 0.038446 | 0.038446 | 0.038446 | 0.0 | 2.27 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.05 Other | | 0.1165 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 1968675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968675 -395.0348 -395.0348 25.770826 0.31582439 16.264908 60.731745 -395.0348 0 1968700 -395.03484 -395.03484 0.36283102 0.89331521 2.7289727 -2.5337948 -395.03484 0 1968800 -395.03484 -395.03484 -0.037095898 0.10957415 -0.19218423 -0.028677611 -395.03484 0 1968900 -395.03484 -395.03484 -0.0027895948 0.017850821 -0.017067612 -0.0091519928 -395.03484 0 1969000 -395.03484 -395.03484 0.0024420478 0.0093729443 -0.0036480271 0.0016012262 -395.03484 0 1969100 -395.03484 -395.03484 7.2533006e-05 4.7329484e-05 6.4499934e-05 0.0001057696 -395.03484 0 1969200 -395.03484 -395.03484 0.00031565587 0.00034510002 0.0003161966 0.000285671 -395.03484 0 1969300 -395.03484 -395.03484 6.0632703e-05 4.9091737e-05 7.4227611e-05 5.857876e-05 -395.03484 0 1969400 -395.03484 -395.03484 1.3338738e-07 -3.4207757e-07 1.4530161e-06 -7.1077641e-07 -395.03484 0 1969500 -395.03484 -395.03484 -2.933998e-09 -3.8808096e-09 -3.8457454e-09 -1.075439e-09 -395.03484 0 1969538 -395.03484 -395.03484 2.0072269e-09 2.5147735e-10 1.0094924e-09 4.7607109e-09 -395.03484 0 Loop time of 1.12584 on 1 procs for 863 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034797612 -395.034841816 -395.034841816 Force two-norm initial, final = 0.0782554 7.02102e-12 Force max component initial, final = 0.0729718 5.72e-12 Final line search alpha, max atom move = 1 5.72e-12 Iterations, force evaluations = 863 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97112 | 0.97112 | 0.97112 | 0.0 | 86.26 Neigh | 0.023886 | 0.023886 | 0.023886 | 0.0 | 2.12 Comm | 0.035443 | 0.035443 | 0.035443 | 0.0 | 3.15 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.0008688 | 0.0008688 | 0.0008688 | 0.0 | 0.08 Other | | 0.09434 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 28 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 : 1969538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969538 -395.05137 -395.05137 -24.95356 -40.759195 -8.114957 -25.986527 -395.05137 0 1969600 -395.05152 -395.05152 1.8909574 1.8440603 2.8694077 0.95940433 -395.05152 0 1969700 -395.05153 -395.05153 0.50435271 -1.7250405 0.43280022 2.8052984 -395.05153 0 1969800 -395.05153 -395.05153 0.031404989 -0.0083675788 0.062889713 0.039692834 -395.05153 0 1969900 -395.05153 -395.05153 0.12477387 0.054589791 0.044054602 0.27567722 -395.05153 0 1970000 -395.05153 -395.05153 -0.0025696378 0.0041117353 -0.033403251 0.021582602 -395.05153 0 1970100 -395.05153 -395.05153 0.019306288 0.02144774 0.012471678 0.023999447 -395.05153 0 1970200 -395.05153 -395.05153 -0.0041824033 -0.0014715618 0.017668728 -0.028744376 -395.05153 0 1970300 -395.05153 -395.05153 -5.694613e-05 -0.00023849823 0.00035859545 -0.00029093562 -395.05153 0 1970400 -395.05153 -395.05153 -3.2784946e-05 -2.7509144e-05 -3.0158471e-05 -4.0687223e-05 -395.05153 0 1970497 -395.05153 -395.05153 2.1942768e-07 -1.0893164e-06 2.9685801e-06 -1.2209807e-06 -395.05153 0 Loop time of 1.7845 on 1 procs for 959 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.051365599 -395.051526836 -395.051526836 Force two-norm initial, final = 0.0718902 4.55525e-09 Force max component initial, final = 0.0489754 3.56668e-09 Final line search alpha, max atom move = 1 3.56668e-09 Iterations, force evaluations = 959 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6244 | 1.6244 | 1.6244 | 0.0 | 91.03 Neigh | 0.0032911 | 0.0032911 | 0.0032911 | 0.0 | 0.18 Comm | 0.051757 | 0.051757 | 0.051757 | 0.0 | 2.90 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.014151 | 0.014151 | 0.014151 | 0.0 | 0.79 Other | | 0.09074 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1970497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970497 -395.07642 -395.07642 -101.2617 -110.36671 -47.872421 -145.54597 -395.07642 0 1970500 -395.07649 -395.07649 161.2601 194.02942 52.429335 237.32156 -395.07649 0 1970600 -395.07708 -395.07708 0.62342988 0.17939742 1.1259426 0.56494958 -395.07708 0 1970700 -395.07709 -395.07709 1.5997512 1.6700969 2.7027705 0.42638609 -395.07709 0 1970800 -395.07709 -395.07709 0.39840423 0.23622207 0.23052351 0.7284671 -395.07709 0 1970900 -395.07709 -395.07709 0.0093484484 0.013450599 0.014677577 -8.2830396e-05 -395.07709 0 1971000 -395.07709 -395.07709 0.00099967881 -0.006872251 0.018075571 -0.0082042835 -395.07709 0 1971057 -395.07709 -395.07709 -0.014539921 0.00020838337 -0.018901098 -0.024927049 -395.07709 0 Loop time of 0.666545 on 1 procs for 560 steps with 116 atoms 90.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.076420609 -395.077088822 -395.077088822 Force two-norm initial, final = 0.238399 4.74257e-05 Force max component initial, final = 0.174876 2.99488e-05 Final line search alpha, max atom move = 1 2.99488e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57265 | 0.57265 | 0.57265 | 0.0 | 85.91 Neigh | 0.024369 | 0.024369 | 0.024369 | 0.0 | 3.66 Comm | 0.018017 | 0.018017 | 0.018017 | 0.0 | 2.70 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.02 Modify | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.09 Other | | 0.05078 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 1971057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971057 -395.10822 -395.10822 -188.16157 -183.02743 -91.542025 -289.91526 -395.10822 0 1971100 -395.10991 -395.10991 3.1771675 2.1775547 8.0947833 -0.74083536 -395.10991 0 1971200 -395.10999 -395.10999 3.3846931 7.6707683 3.1613113 -0.67800038 -395.10999 0 1971300 -395.11 -395.11 0.013107239 0.023822507 0.044197854 -0.028698643 -395.11 0 1971400 -395.11 -395.11 0.013029174 0.045165124 0.089632918 -0.095710521 -395.11 0 1971500 -395.11 -395.11 -0.0046766133 -0.022124976 -0.017758894 0.025854031 -395.11 0 1971594 -395.11 -395.11 -0.040423529 -0.061292862 0.016212929 -0.076190656 -395.11 0 Loop time of 1.2811 on 1 procs for 537 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.108218538 -395.109997735 -395.109997735 Force two-norm initial, final = 0.441385 0.000120911 Force max component initial, final = 0.348273 9.15235e-05 Final line search alpha, max atom move = 1 9.15235e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96609 | 0.96609 | 0.96609 | 0.0 | 75.41 Neigh | 0.13567 | 0.13567 | 0.13567 | 0.0 | 10.59 Comm | 0.040598 | 0.040598 | 0.040598 | 0.0 | 3.17 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00063229 | 0.00063229 | 0.00063229 | 0.0 | 0.05 Other | | 0.138 | | | 10.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971594 -395.14392 -395.14392 -182.68632 -139.95173 -124.63071 -283.47652 -395.14392 0 1971600 -395.14491 -395.14491 -58.07313 -38.96332 -70.655873 -64.600197 -395.14491 0 1971700 -395.14529 -395.14529 0.32845491 1.0471374 0.39067346 -0.45244609 -395.14529 0 1971800 -395.1453 -395.1453 0.10289048 0.1468381 -0.30901693 0.47085026 -395.1453 0 1971900 -395.1453 -395.1453 -0.21900762 -0.32431256 -0.24331934 -0.089390952 -395.1453 0 1972000 -395.1453 -395.1453 -0.008666739 -0.014645387 0.0019341597 -0.01328899 -395.1453 0 1972100 -395.1453 -395.1453 -0.0012526013 0.00059267006 -0.02147875 0.017128276 -395.1453 0 1972200 -395.1453 -395.1453 0.011553257 0.0142514 0.0086140406 0.011794331 -395.1453 0 1972300 -395.1453 -395.1453 -0.00069530697 -0.00075864755 -0.00067189233 -0.00065538101 -395.1453 0 1972400 -395.1453 -395.1453 -4.9434878e-06 -2.4591148e-05 4.7334517e-06 5.0272326e-06 -395.1453 0 1972500 -395.1453 -395.1453 -2.7192352e-08 -8.819883e-09 -1.8590418e-08 -5.4166753e-08 -395.1453 0 1972600 -395.1453 -395.1453 -5.2823009e-09 -5.8803877e-09 -2.600428e-09 -7.3660869e-09 -395.1453 0 1972691 -395.1453 -395.1453 -2.1524803e-09 -3.492655e-10 -1.1490311e-09 -4.9591444e-09 -395.1453 0 Loop time of 2.15652 on 1 procs for 1097 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.143924748 -395.1452976 -395.1452976 Force two-norm initial, final = 0.421652 6.3465e-12 Force max component initial, final = 0.340428 5.95521e-12 Final line search alpha, max atom move = 1 5.95521e-12 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8734 | 1.8734 | 1.8734 | 0.0 | 86.87 Neigh | 0.053176 | 0.053176 | 0.053176 | 0.0 | 2.47 Comm | 0.060216 | 0.060216 | 0.060216 | 0.0 | 2.79 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0011873 | 0.0011873 | 0.0011873 | 0.0 | 0.06 Other | | 0.1683 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 1972691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972691 -395.17222 -395.17222 -141.59328 -68.155128 -144.11365 -212.51107 -395.17222 0 1972700 -395.17274 -395.17274 24.836688 26.324975 23.956074 24.229015 -395.17274 0 1972800 -395.17294 -395.17294 -20.585833 -10.596155 -36.927364 -14.23398 -395.17294 0 1972900 -395.17294 -395.17294 1.4076208 0.54643181 2.9620094 0.71442126 -395.17294 0 1973000 -395.17294 -395.17294 0.079173744 0.11285928 0.076516836 0.048145117 -395.17294 0 1973100 -395.17294 -395.17294 0.014686865 0.023763002 0.028666433 -0.0083688385 -395.17294 0 1973200 -395.17294 -395.17294 -0.020667875 -0.03518205 -0.016158412 -0.010663164 -395.17294 0 1973300 -395.17294 -395.17294 0.00034280356 -0.00030786621 -0.00085194394 0.0021882208 -395.17294 0 1973400 -395.17294 -395.17294 0.0013433385 0.0017605133 0.00094871431 0.0013207878 -395.17294 0 1973500 -395.17294 -395.17294 7.5242562e-08 1.2256699e-07 1.6277031e-07 -5.9609611e-08 -395.17294 0 1973600 -395.17294 -395.17294 8.9314433e-08 1.3579886e-07 3.6723348e-08 9.5421097e-08 -395.17294 0 1973696 -395.17294 -395.17294 6.551709e-09 8.2485323e-09 2.9182719e-09 8.4883228e-09 -395.17294 0 Loop time of 0.947046 on 1 procs for 1005 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 = -395.172222003 -395.17293796 -395.17293796 Force two-norm initial, final = 0.328201 1.47382e-11 Force max component initial, final = 0.255135 1.01904e-11 Final line search alpha, max atom move = 1 1.01904e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82976 | 0.82976 | 0.82976 | 0.0 | 87.62 Neigh | 0.014101 | 0.014101 | 0.014101 | 0.0 | 1.49 Comm | 0.025265 | 0.025265 | 0.025265 | 0.0 | 2.67 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.02 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.10 Other | | 0.07677 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1973696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973696 -395.18717 -395.18717 -101.19762 2.4489307 -142.03684 -164.00496 -395.18717 0 1973700 -395.18728 -395.18728 -231.86059 -254.18233 -160.07387 -281.32556 -395.18728 0 1973800 -395.18762 -395.18762 -0.35528436 -1.9518654 1.1507597 -0.26474732 -395.18762 0 1973900 -395.18762 -395.18762 -0.42044507 0.094378714 -0.69393077 -0.66178315 -395.18762 0 1974000 -395.18762 -395.18762 -0.20884487 -0.26870401 -0.080777341 -0.27705325 -395.18762 0 1974100 -395.18762 -395.18762 0.070098965 0.084971342 0.36786342 -0.24253786 -395.18762 0 1974200 -395.18762 -395.18762 -0.023146093 -0.029071489 -0.020975657 -0.019391133 -395.18762 0 1974300 -395.18762 -395.18762 -0.01969297 -0.013739897 -0.013400852 -0.03193816 -395.18762 0 1974354 -395.18762 -395.18762 -0.0096065331 -0.019104905 -0.0048376141 -0.0048770805 -395.18762 0 Loop time of 0.772713 on 1 procs for 658 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.187169873 -395.187618407 -395.187618407 Force two-norm initial, final = 0.266893 3.47229e-05 Force max component initial, final = 0.196859 2.29257e-05 Final line search alpha, max atom move = 1 2.29257e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63142 | 0.63142 | 0.63142 | 0.0 | 81.71 Neigh | 0.020072 | 0.020072 | 0.020072 | 0.0 | 2.60 Comm | 0.030788 | 0.030788 | 0.030788 | 0.0 | 3.98 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.02 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.09 Other | | 0.08962 | | | 11.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 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 : 1974354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974354 -395.18806 -395.18806 -11.990999 141.36472 -111.47168 -65.86603 -395.18806 0 1974400 -395.18819 -395.18819 12.883268 18.626289 6.5757186 13.447795 -395.18819 0 1974500 -395.18819 -395.18819 0.56165062 0.45050545 0.079855679 1.1545907 -395.18819 0 1974600 -395.18819 -395.18819 -0.45137939 -0.35932542 -0.21375143 -0.78106132 -395.18819 0 1974700 -395.18819 -395.18819 -0.087827907 -0.14148161 -0.053854247 -0.068147864 -395.18819 0 1974800 -395.18819 -395.18819 0.014376248 0.014224706 0.010181099 0.01872294 -395.18819 0 1974900 -395.18819 -395.18819 0.0016897038 0.0020059437 0.0017413639 0.0013218038 -395.18819 0 1975000 -395.18819 -395.18819 0.00043740163 0.00046455801 0.00047154512 0.00037610176 -395.18819 0 1975100 -395.18819 -395.18819 5.71934e-06 5.6057418e-06 6.2883533e-06 5.2639248e-06 -395.18819 0 1975200 -395.18819 -395.18819 -5.8752839e-08 -2.7859788e-08 -7.0918399e-08 -7.7480332e-08 -395.18819 0 1975300 -395.18819 -395.18819 -3.6087606e-09 -3.8222058e-09 -3.5922949e-09 -3.4117812e-09 -395.18819 0 1975370 -395.18819 -395.18819 -8.4709516e-10 1.0071797e-09 2.93906e-10 -3.8423712e-09 -395.18819 0 Loop time of 1.37272 on 1 procs for 1016 steps with 116 atoms 70.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.188061884 -395.188191898 -395.188191898 Force two-norm initial, final = 0.23155 4.97122e-12 Force max component initial, final = 0.169657 4.61165e-12 Final line search alpha, max atom move = 1 4.61165e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2398 | 1.2398 | 1.2398 | 0.0 | 90.32 Neigh | 0.013691 | 0.013691 | 0.013691 | 0.0 | 1.00 Comm | 0.026288 | 0.026288 | 0.026288 | 0.0 | 1.92 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.07 Other | | 0.09176 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 1975370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975370 -395.1744 -395.1744 108.34536 298.88834 -72.736773 98.884499 -395.1744 0 1975400 -395.17468 -395.17468 -8.5647528 3.1303802 -19.003378 -9.8212608 -395.17468 0 1975500 -395.1747 -395.1747 1.4377287 2.9452457 -1.8845365 3.252477 -395.1747 0 1975600 -395.1747 -395.1747 1.3131393 0.56003837 2.3052937 1.0740859 -395.1747 0 1975700 -395.1747 -395.1747 0.52804018 0.49360765 0.53321223 0.55730068 -395.1747 0 1975800 -395.17471 -395.17471 -0.088597738 1.4455697 -1.0323696 -0.6789934 -395.17471 0 1975900 -395.17471 -395.17471 0.42177415 0.011065024 1.3436641 -0.089406703 -395.17471 0 1976000 -395.17471 -395.17471 -0.046855633 -0.037278139 -0.052786909 -0.050501852 -395.17471 0 1976100 -395.17471 -395.17471 -0.00098893666 -0.006545104 0.0033754047 0.00020288934 -395.17471 0 1976200 -395.17471 -395.17471 -0.00066693874 -0.001711148 0.0011579723 -0.0014476405 -395.17471 0 1976300 -395.17471 -395.17471 -0.0011217287 -0.0007240259 -0.0024979738 -0.00014318627 -395.17471 0 1976400 -395.17471 -395.17471 -0.00013161686 -7.8852112e-05 -0.00019573348 -0.00012026498 -395.17471 0 1976500 -395.17471 -395.17471 -3.3138493e-07 -1.354732e-07 -4.5734825e-07 -4.0133335e-07 -395.17471 0 1976600 -395.17471 -395.17471 -4.46281e-10 -4.3029524e-10 -1.5960972e-10 -7.4893804e-10 -395.17471 0 1976606 -395.17471 -395.17471 -6.9752913e-10 -9.8656075e-11 -6.8440019e-10 -1.3095311e-09 -395.17471 0 Loop time of 1.43262 on 1 procs for 1236 steps with 116 atoms 78.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.174398315 -395.174705846 -395.174705846 Force two-norm initial, final = 0.38993 2.29664e-12 Force max component initial, final = 0.358696 1.57175e-12 Final line search alpha, max atom move = 1 1.57175e-12 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2605 | 1.2605 | 1.2605 | 0.0 | 87.98 Neigh | 0.010628 | 0.010628 | 0.010628 | 0.0 | 0.74 Comm | 0.029599 | 0.029599 | 0.029599 | 0.0 | 2.07 Output | 0.00025511 | 0.00025511 | 0.00025511 | 0.0 | 0.02 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.08 Other | | 0.1306 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 26 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 : 1976606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976606 -395.14852 -395.14852 177.20292 334.70342 -45.524397 242.42972 -395.14852 0 1976700 -395.14973 -395.14973 -31.61456 -44.34347 -24.360253 -26.139956 -395.14973 0 1976800 -395.14976 -395.14976 0.45747502 -4.3943447 7.2227456 -1.4559758 -395.14976 0 1976900 -395.14976 -395.14976 0.34869036 0.43521158 0.29110621 0.3197533 -395.14976 0 1977000 -395.14976 -395.14976 -0.091001697 -0.18493833 -0.28816309 0.20009633 -395.14976 0 1977075 -395.14976 -395.14976 0.016257931 0.041953 -0.014559428 0.021380222 -395.14976 0 Loop time of 0.482761 on 1 procs for 469 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 = -395.148522843 -395.14976325 -395.14976325 Force two-norm initial, final = 0.507389 8.15691e-05 Force max component initial, final = 0.401745 5.03543e-05 Final line search alpha, max atom move = 1 5.03543e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3832 | 0.3832 | 0.3832 | 0.0 | 79.38 Neigh | 0.049266 | 0.049266 | 0.049266 | 0.0 | 10.21 Comm | 0.014296 | 0.014296 | 0.014296 | 0.0 | 2.96 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.02 Modify | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.09 Other | | 0.03548 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15612 ave 15612 max 15612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15612 Ave neighs/atom = 134.586 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1977075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977075 -395.11517 -395.11517 186.28121 296.56978 -35.176504 297.45036 -395.11517 0 1977100 -395.11675 -395.11675 -29.269481 -8.3081641 -62.759093 -16.741185 -395.11675 0 1977200 -395.11692 -395.11692 -1.443411 5.8555323 -0.38380067 -9.8019647 -395.11692 0 1977300 -395.11695 -395.11695 -0.15131331 -0.44696867 0.53447211 -0.54144338 -395.11695 0 1977400 -395.11695 -395.11695 -0.5147294 -0.025001228 -0.28871087 -1.2304761 -395.11695 0 1977500 -395.11695 -395.11695 0.072770994 -0.033787173 0.33676026 -0.084660109 -395.11695 0 1977600 -395.11695 -395.11695 -0.17109801 -0.38828119 0.0110842 -0.13609702 -395.11695 0 1977700 -395.11695 -395.11695 0.011849866 0.0022268819 0.020898283 0.012424433 -395.11695 0 1977800 -395.11695 -395.11695 -0.023173513 0.046528708 -0.10686918 -0.0091800703 -395.11695 0 1977900 -395.11695 -395.11695 -0.0018700722 -0.0026319587 -0.0020970452 -0.00088121272 -395.11695 0 1978000 -395.11695 -395.11695 -0.00059345545 0.00021307935 -0.00054539217 -0.0014480535 -395.11695 0 1978100 -395.11695 -395.11695 -0.00021219289 -0.00036616777 -0.00019513644 -7.5274469e-05 -395.11695 0 1978200 -395.11695 -395.11695 -3.3836628e-07 -2.6618543e-07 -2.2458777e-07 -5.2432563e-07 -395.11695 0 1978300 -395.11695 -395.11695 3.4543433e-09 5.2611569e-09 5.8963487e-09 -7.9447588e-10 -395.11695 0 1978320 -395.11695 -395.11695 3.8345061e-09 5.4248171e-09 -7.4840572e-10 6.8271068e-09 -395.11695 0 Loop time of 1.62656 on 1 procs for 1245 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115174342 -395.116945416 -395.116945416 Force two-norm initial, final = 0.519071 1.09996e-11 Force max component initial, final = 0.357142 8.19768e-12 Final line search alpha, max atom move = 1 8.19768e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4046 | 1.4046 | 1.4046 | 0.0 | 86.35 Neigh | 0.059187 | 0.059187 | 0.059187 | 0.0 | 3.64 Comm | 0.034781 | 0.034781 | 0.034781 | 0.0 | 2.14 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.02 Modify | 0.013383 | 0.013383 | 0.013383 | 0.0 | 0.82 Other | | 0.1143 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15618 ave 15618 max 15618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15618 Ave neighs/atom = 134.638 Neighbor list builds = 140 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978320 -395.07515 -395.07515 152.76141 184.16969 -16.760675 290.8752 -395.07515 0 1978400 -395.07686 -395.07686 8.7747222 -0.95679983 18.140487 9.1404799 -395.07686 0 1978500 -395.07689 -395.07689 -3.602241 -6.1254655 -4.666429 -0.014828397 -395.07689 0 1978600 -395.07689 -395.07689 1.6440692 0.91293611 1.7672658 2.2520056 -395.07689 0 1978700 -395.07689 -395.07689 -0.17842417 -0.12781262 -0.23553363 -0.17192626 -395.07689 0 1978800 -395.07689 -395.07689 -0.017414453 0.0061150633 -0.028680873 -0.029677549 -395.07689 0 1978900 -395.07689 -395.07689 -9.3794874e-05 -0.00017958242 -1.1866734e-05 -8.993547e-05 -395.07689 0 1979000 -395.07689 -395.07689 4.3580504e-06 -1.9773892e-05 1.9562599e-05 1.3285444e-05 -395.07689 0 1979100 -395.07689 -395.07689 -4.1850359e-08 5.3745749e-08 -9.243888e-08 -8.6857947e-08 -395.07689 0 1979200 -395.07689 -395.07689 1.2565113e-08 3.9158813e-08 -1.920296e-08 1.7739486e-08 -395.07689 0 1979208 -395.07689 -395.07689 8.4563772e-10 6.9685913e-09 4.7210412e-10 -4.9037822e-09 -395.07689 0 Loop time of 1.55199 on 1 procs for 888 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.075153075 -395.076890469 -395.076890469 Force two-norm initial, final = 0.431017 1.04588e-11 Force max component initial, final = 0.349362 8.37109e-12 Final line search alpha, max atom move = 1 8.37109e-12 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3038 | 1.3038 | 1.3038 | 0.0 | 84.01 Neigh | 0.073969 | 0.073969 | 0.073969 | 0.0 | 4.77 Comm | 0.041826 | 0.041826 | 0.041826 | 0.0 | 2.69 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.06 Other | | 0.1313 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 104 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979208 -395.02746 -395.02746 74.390856 -25.738773 0.27838391 248.63296 -395.02746 0 1979300 -395.02893 -395.02893 -2.4869608 -5.3308645 -4.7087891 2.5787713 -395.02893 0 1979400 -395.02894 -395.02894 1.0244749 0.37364566 1.0237004 1.6760785 -395.02894 0 1979500 -395.02894 -395.02894 -0.053273276 -0.20873991 -0.097374787 0.14629487 -395.02894 0 1979600 -395.02894 -395.02894 0.070447158 0.1040536 0.062753123 0.044534749 -395.02894 0 1979700 -395.02894 -395.02894 -0.0019170458 -0.0048644346 0.00036354685 -0.0012502496 -395.02894 0 1979800 -395.02894 -395.02894 -2.4885462e-06 5.0919675e-05 2.3203535e-05 -8.1588849e-05 -395.02894 0 1979900 -395.02894 -395.02894 -4.0110808e-07 -9.609627e-06 8.6123321e-06 -2.060293e-07 -395.02894 0 1980000 -395.02894 -395.02894 2.1610124e-08 2.9173901e-08 2.3888724e-08 1.1767748e-08 -395.02894 0 1980100 -395.02894 -395.02894 -1.4013974e-08 -1.6057933e-08 -1.4071381e-08 -1.1912609e-08 -395.02894 0 1980117 -395.02894 -395.02894 9.1852064e-09 8.1664554e-09 7.6584044e-09 1.173076e-08 -395.02894 0 Loop time of 1.13448 on 1 procs for 909 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.027460966 -395.028942003 -395.028942003 Force two-norm initial, final = 0.321236 1.98074e-11 Force max component initial, final = 0.298706 1.40916e-11 Final line search alpha, max atom move = 1 1.40916e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97053 | 0.97053 | 0.97053 | 0.0 | 85.55 Neigh | 0.027565 | 0.027565 | 0.027565 | 0.0 | 2.43 Comm | 0.049716 | 0.049716 | 0.049716 | 0.0 | 4.38 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.08 Other | | 0.08558 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1980117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980117 -394.97239 -394.97239 19.402351 -211.52636 19.719662 250.01375 -394.97239 0 1980200 -394.97418 -394.97418 4.3652676 4.441667 4.2862734 4.3678624 -394.97418 0 1980300 -394.97422 -394.97422 -0.78995918 -0.93051713 -0.5384032 -0.90095721 -394.97422 0 1980400 -394.97422 -394.97422 -0.48850985 -0.47271047 -0.64288729 -0.3499318 -394.97422 0 1980500 -394.97422 -394.97422 -0.089247838 -0.039355225 -0.10748702 -0.12090127 -394.97422 0 1980600 -394.97422 -394.97422 -0.003110525 -0.0059387613 -0.0056145915 0.0022217778 -394.97422 0 1980700 -394.97422 -394.97422 -0.00031303539 0.00021787402 -0.00062490106 -0.00053207913 -394.97422 0 1980800 -394.97422 -394.97422 -7.3430639e-05 -0.00040583593 -6.3286694e-05 0.0002488307 -394.97422 0 1980900 -394.97422 -394.97422 1.7566241e-09 1.8660593e-07 -1.3602598e-07 -4.5310077e-08 -394.97422 0 1981000 -394.97422 -394.97422 -6.6885305e-10 -1.2271131e-08 1.1100366e-08 -8.3579395e-10 -394.97422 0 1981022 -394.97422 -394.97422 5.1774759e-09 1.0347139e-08 -1.626318e-09 6.8116068e-09 -394.97422 0 Loop time of 1.00917 on 1 procs for 905 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.972392529 -394.974218744 -394.974218744 Force two-norm initial, final = 0.412741 1.51459e-11 Force max component initial, final = 0.300416 1.24397e-11 Final line search alpha, max atom move = 1 1.24397e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8625 | 0.8625 | 0.8625 | 0.0 | 85.47 Neigh | 0.032546 | 0.032546 | 0.032546 | 0.0 | 3.22 Comm | 0.040796 | 0.040796 | 0.040796 | 0.0 | 4.04 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.02 Modify | 0.00087857 | 0.00087857 | 0.00087857 | 0.0 | 0.09 Other | | 0.07227 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1981022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981022 -394.91516 -394.91516 56.838275 -201.8143 41.521437 330.80769 -394.91516 0 1981100 -394.91816 -394.91816 2.2359193 -5.0733172 6.6458823 5.1351927 -394.91816 0 1981200 -394.91822 -394.91822 0.27856548 -0.63194525 -2.970794 4.4384357 -394.91822 0 1981300 -394.91822 -394.91822 -0.50234515 -0.87840986 -0.31572501 -0.31290059 -394.91822 0 1981400 -394.91822 -394.91822 0.16922156 0.55286334 0.25802828 -0.30322693 -394.91822 0 1981447 -394.91822 -394.91822 0.081230436 0.083666428 0.079076557 0.080948323 -394.91822 0 Loop time of 0.620284 on 1 procs for 425 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.915158038 -394.918216713 -394.918216713 Force two-norm initial, final = 0.492979 0.000189179 Force max component initial, final = 0.397545 0.000100607 Final line search alpha, max atom move = 1 0.000100607 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53729 | 0.53729 | 0.53729 | 0.0 | 86.62 Neigh | 0.030238 | 0.030238 | 0.030238 | 0.0 | 4.87 Comm | 0.012817 | 0.012817 | 0.012817 | 0.0 | 2.07 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.02 Modify | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.06 Other | | 0.03945 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 1981447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981447 -394.86386 -394.86386 92.012304 -96.1628 39.06405 333.13566 -394.86386 0 1981500 -394.86669 -394.86669 -30.939721 -37.349623 -31.075121 -24.394419 -394.86669 0 1981600 -394.86676 -394.86676 -0.068466286 -1.2444602 1.1080597 -0.068998315 -394.86676 0 1981700 -394.86677 -394.86677 0.15492913 -0.27028425 -0.24261532 0.97768696 -394.86677 0 1981800 -394.86677 -394.86677 0.18380087 -0.10188258 0.20247114 0.45081404 -394.86677 0 1981829 -394.86677 -394.86677 -0.038389269 -0.043594853 -0.034942916 -0.036630038 -394.86677 0 Loop time of 0.416888 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 = -394.863855748 -394.866770891 -394.866770891 Force two-norm initial, final = 0.447001 9.73368e-05 Force max component initial, final = 0.400433 5.24275e-05 Final line search alpha, max atom move = 1 5.24275e-05 Iterations, force evaluations = 382 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33637 | 0.33637 | 0.33637 | 0.0 | 80.69 Neigh | 0.035885 | 0.035885 | 0.035885 | 0.0 | 8.61 Comm | 0.012329 | 0.012329 | 0.012329 | 0.0 | 2.96 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.09 Other | | 0.03181 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 1981829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981829 -394.81843 -394.81843 103.34748 -37.12673 28.870303 318.29888 -394.81843 0 1981900 -394.8209 -394.8209 0.30876637 2.3190997 -1.1408178 -0.25198278 -394.8209 0 1982000 -394.82093 -394.82093 -0.25305259 0.18505114 0.29461901 -1.2388279 -394.82093 0 1982100 -394.82093 -394.82093 0.31789048 0.49628527 0.49384216 -0.036455987 -394.82093 0 1982200 -394.82093 -394.82093 -0.18278369 -0.1942248 -0.61946792 0.26534165 -394.82093 0 1982300 -394.82093 -394.82093 0.035876274 -0.0069291871 0.015732268 0.098825741 -394.82093 0 1982400 -394.82093 -394.82093 0.0047694878 0.00622663 0.0057487666 0.0023330668 -394.82093 0 1982500 -394.82093 -394.82093 7.4267698e-05 0.00017201448 0.00032538129 -0.00027459268 -394.82093 0 1982600 -394.82093 -394.82093 6.2567285e-08 3.1759445e-08 6.5895616e-08 9.0046795e-08 -394.82093 0 1982700 -394.82093 -394.82093 1.804528e-08 1.1142112e-08 4.9950194e-08 -6.9564655e-09 -394.82093 0 1982764 -394.82093 -394.82093 -1.0810065e-09 4.0888697e-09 -3.9378567e-09 -3.3940325e-09 -394.82093 0 Loop time of 1.15642 on 1 procs for 935 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.81842818 -394.820927964 -394.820927964 Force two-norm initial, final = 0.412817 8.06804e-12 Force max component initial, final = 0.382697 4.91812e-12 Final line search alpha, max atom move = 1 4.91812e-12 Iterations, force evaluations = 935 1869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92951 | 0.92951 | 0.92951 | 0.0 | 80.38 Neigh | 0.032045 | 0.032045 | 0.032045 | 0.0 | 2.77 Comm | 0.041475 | 0.041475 | 0.041475 | 0.0 | 3.59 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.08 Other | | 0.1523 | | | 13.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 80 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 : 1982764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982764 -394.77901 -394.77901 117.16639 1.5747183 19.317788 330.60668 -394.77901 0 1982800 -394.78121 -394.78121 -3.3864898 -4.9715405 -1.1822937 -4.005635 -394.78121 0 1982900 -394.78134 -394.78134 -0.59684178 -0.64123196 -0.558132 -0.59116137 -394.78134 0 1983000 -394.78135 -394.78135 -0.13359761 -0.11185014 -0.089771143 -0.19917156 -394.78135 0 1983100 -394.78135 -394.78135 0.035046992 0.04505279 0.10352759 -0.043439402 -394.78135 0 1983200 -394.78135 -394.78135 0.0046618779 -0.0035555657 -0.0013025541 0.018843754 -394.78135 0 1983300 -394.78135 -394.78135 0.0001631661 0.00019397347 0.00092136337 -0.00062583855 -394.78135 0 1983400 -394.78135 -394.78135 -1.3681889e-05 -8.2745236e-06 -1.0866324e-05 -2.1904819e-05 -394.78135 0 1983500 -394.78135 -394.78135 2.1281621e-07 -2.2098705e-06 -1.0930541e-06 3.9413733e-06 -394.78135 0 1983600 -394.78135 -394.78135 -1.5805829e-08 -2.488206e-08 -1.9471248e-08 -3.0641799e-09 -394.78135 0 1983643 -394.78135 -394.78135 6.8403337e-11 -1.5834993e-10 -1.398814e-10 5.0344134e-10 -394.78135 0 Loop time of 1.39019 on 1 procs for 879 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.779007508 -394.781348096 -394.781348096 Force two-norm initial, final = 0.421082 2.4126e-12 Force max component initial, final = 0.397596 6.73495e-13 Final line search alpha, max atom move = 1 6.73495e-13 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1669 | 1.1669 | 1.1669 | 0.0 | 83.94 Neigh | 0.060101 | 0.060101 | 0.060101 | 0.0 | 4.32 Comm | 0.046394 | 0.046394 | 0.046394 | 0.0 | 3.34 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.02 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.06 Other | | 0.1157 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 1983643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983643 -394.74676 -394.74676 126.53489 28.184486 7.6991013 343.72109 -394.74676 0 1983700 -394.74882 -394.74882 -4.2031658 -4.1338187 6.7353152 -15.210994 -394.74882 0 1983800 -394.74888 -394.74888 0.47213559 0.42584815 0.63701539 0.35354323 -394.74888 0 1983900 -394.74888 -394.74888 -0.098773578 -0.10985418 -0.12656464 -0.059901913 -394.74888 0 1984000 -394.74888 -394.74888 0.32948983 0.38335727 0.19824324 0.40686898 -394.74888 0 1984100 -394.74888 -394.74888 -0.022471373 -0.059320028 -0.023485867 0.015391776 -394.74888 0 1984200 -394.74888 -394.74888 -0.0034380039 -0.0096364923 -0.0017123659 0.0010348464 -394.74888 0 1984300 -394.74888 -394.74888 -0.00062403907 -0.000882556 -0.00057606496 -0.00041349624 -394.74888 0 1984400 -394.74888 -394.74888 4.3214663e-05 4.7661828e-05 2.6069735e-05 5.5912425e-05 -394.74888 0 1984500 -394.74888 -394.74888 3.7974786e-08 -4.1093939e-08 7.8198085e-08 7.6820212e-08 -394.74888 0 1984600 -394.74888 -394.74888 -2.0132575e-08 -1.8061904e-08 -1.9226849e-08 -2.3108973e-08 -394.74888 0 1984610 -394.74888 -394.74888 5.4783413e-09 3.1710779e-09 1.2711433e-09 1.1992803e-08 -394.74888 0 Loop time of 1.21703 on 1 procs for 967 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.746755814 -394.748883952 -394.748883952 Force two-norm initial, final = 0.433611 2.03829e-11 Force max component initial, final = 0.413477 1.44258e-11 Final line search alpha, max atom move = 1 1.44258e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 84.97 Neigh | 0.049104 | 0.049104 | 0.049104 | 0.0 | 4.03 Comm | 0.040952 | 0.040952 | 0.040952 | 0.0 | 3.36 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.0010374 | 0.0010374 | 0.0010374 | 0.0 | 0.09 Other | | 0.09161 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 1984610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984610 -394.7224 -394.7224 125.84387 48.170855 -4.8579482 334.2187 -394.7224 0 1984700 -394.7241 -394.7241 4.1899904 7.1317088 3.2079445 2.2303181 -394.7241 0 1984800 -394.72411 -394.72411 0.96411748 0.84491004 0.1424291 1.9050133 -394.72411 0 1984900 -394.72411 -394.72411 0.071688585 -0.28313179 -0.30766066 0.8058582 -394.72411 0 1985000 -394.72411 -394.72411 -0.14394724 -0.06281294 -0.068336703 -0.30069208 -394.72411 0 1985100 -394.72411 -394.72411 -0.058348828 -0.12791732 -0.15223585 0.10510668 -394.72411 0 1985200 -394.72411 -394.72411 0.00049581639 0.00057175387 0.00024096989 0.00067472542 -394.72411 0 1985300 -394.72411 -394.72411 -0.0011848328 -0.00087830031 -0.00018940633 -0.0024867916 -394.72411 0 1985400 -394.72411 -394.72411 4.185684e-07 3.2362599e-06 -4.6707545e-06 2.6901999e-06 -394.72411 0 1985500 -394.72411 -394.72411 3.2362736e-09 -2.2586103e-08 -2.1307458e-08 5.3602382e-08 -394.72411 0 1985589 -394.72411 -394.72411 4.8944749e-11 1.7910177e-09 6.1008538e-10 -2.2542688e-09 -394.72411 0 Loop time of 1.24016 on 1 procs for 979 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.722398432 -394.7241128 -394.7241128 Force two-norm initial, final = 0.420552 9.16475e-12 Force max component initial, final = 0.402156 2.71232e-12 Final line search alpha, max atom move = 1 2.71232e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 87.00 Neigh | 0.034528 | 0.034528 | 0.034528 | 0.0 | 2.78 Comm | 0.028569 | 0.028569 | 0.028569 | 0.0 | 2.30 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.02 Modify | 0.0010197 | 0.0010197 | 0.0010197 | 0.0 | 0.08 Other | | 0.0969 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 82 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 : 1985589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985589 -394.70563 -394.70563 115.6916 67.76644 -13.73081 293.03916 -394.70563 0 1985600 -394.70648 -394.70648 48.358573 -106.96256 97.767444 154.27083 -394.70648 0 1985700 -394.70678 -394.70678 -1.4451942 -2.0913157 -1.1639341 -1.0803329 -394.70678 0 1985800 -394.70679 -394.70679 0.19568435 -0.018680155 0.25296074 0.35277248 -394.70679 0 1985900 -394.70679 -394.70679 0.65980567 0.34966743 0.9517448 0.67800479 -394.70679 0 1986000 -394.70679 -394.70679 -0.19337971 -0.49455509 -0.043702637 -0.041881421 -394.70679 0 1986100 -394.70679 -394.70679 -0.0042174149 -0.0046523357 -0.0022074546 -0.0057924543 -394.70679 0 1986200 -394.70679 -394.70679 -0.00037159466 -0.0004246808 -0.00038701518 -0.00030308801 -394.70679 0 1986232 -394.70679 -394.70679 -6.4618091e-06 -3.9941226e-05 1.7772451e-05 2.7833479e-06 -394.70679 0 Loop time of 0.85656 on 1 procs for 643 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.70563211 -394.70678786 -394.70678786 Force two-norm initial, final = 0.372289 5.3209e-08 Force max component initial, final = 0.352697 4.8082e-08 Final line search alpha, max atom move = 1 4.8082e-08 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72512 | 0.72512 | 0.72512 | 0.0 | 84.66 Neigh | 0.050362 | 0.050362 | 0.050362 | 0.0 | 5.88 Comm | 0.020542 | 0.020542 | 0.020542 | 0.0 | 2.40 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.02 Modify | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.08 Other | | 0.05967 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 70 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 : 1986232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986232 -394.69541 -394.69541 92.273733 75.105272 -17.918904 219.63483 -394.69541 0 1986300 -394.69597 -394.69597 -1.7324979 1.5531816 -9.2324828 2.4818076 -394.69597 0 1986400 -394.696 -394.696 0.38489794 0.74152278 0.14663151 0.26653953 -394.696 0 1986500 -394.696 -394.696 0.36368743 0.29496994 -0.44851538 1.2446077 -394.696 0 1986600 -394.696 -394.696 0.013086547 0.0037150404 0.035596642 -5.2043285e-05 -394.696 0 1986700 -394.696 -394.696 0.050624415 -0.0034245404 0.093274945 0.062022841 -394.696 0 1986800 -394.696 -394.696 0.0037676757 0.0085946071 0.00019187669 0.0025165434 -394.696 0 1986900 -394.696 -394.696 0.0016504612 -0.0001111085 0.0036025671 0.0014599251 -394.696 0 1987000 -394.696 -394.696 2.707099e-05 -0.0001207857 0.00018281585 1.918282e-05 -394.696 0 1987100 -394.696 -394.696 7.6877997e-05 -1.0898131e-05 0.00015760223 8.3929895e-05 -394.696 0 1987200 -394.696 -394.696 2.5018169e-06 2.2097523e-06 2.6696739e-06 2.6260246e-06 -394.696 0 1987300 -394.696 -394.696 2.4482066e-08 1.3015926e-08 6.2214101e-09 5.4208862e-08 -394.696 0 1987400 -394.696 -394.696 -2.6783634e-08 -3.7224805e-08 -3.6170695e-09 -3.9509028e-08 -394.696 0 1987436 -394.696 -394.696 -1.6240578e-09 -2.1908311e-09 -1.2587957e-09 -1.4225464e-09 -394.696 0 Loop time of 1.95432 on 1 procs for 1204 steps with 116 atoms 58.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695411043 -394.69599818 -394.69599818 Force two-norm initial, final = 0.286231 5.29276e-12 Force max component initial, final = 0.264409 2.63776e-12 Final line search alpha, max atom move = 1 2.63776e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7193 | 1.7193 | 1.7193 | 0.0 | 87.98 Neigh | 0.035648 | 0.035648 | 0.035648 | 0.0 | 1.82 Comm | 0.043547 | 0.043547 | 0.043547 | 0.0 | 2.23 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.06 Other | | 0.1544 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 1987436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987436 -394.69063 -394.69063 52.418075 59.173438 -20.362031 118.44282 -394.69063 0 1987500 -394.69079 -394.69079 -1.0077611 -1.8116865 -1.8630977 0.65150081 -394.69079 0 1987600 -394.69079 -394.69079 0.74957044 0.47340383 1.0127976 0.76250993 -394.69079 0 1987700 -394.69079 -394.69079 -0.017919672 0.06390465 -0.20794768 0.090284012 -394.69079 0 1987800 -394.69079 -394.69079 0.028829602 0.1010523 -0.016193851 0.0016303564 -394.69079 0 1987900 -394.69079 -394.69079 0.082340089 0.17094489 -0.052265271 0.12834065 -394.69079 0 1988000 -394.69079 -394.69079 -0.14350667 -0.074631258 -0.040471658 -0.3154171 -394.69079 0 1988100 -394.69079 -394.69079 -0.025795739 -0.019177227 -0.013630962 -0.044579027 -394.69079 0 1988200 -394.69079 -394.69079 0.00033225959 0.0014506525 -3.6014756e-05 -0.00041785894 -394.69079 0 1988300 -394.69079 -394.69079 1.7908189e-05 -8.2294649e-06 -1.16924e-05 7.3646432e-05 -394.69079 0 1988306 -394.69079 -394.69079 1.7913248e-06 -6.1186536e-07 6.0588017e-06 -7.29618e-08 -394.69079 0 Loop time of 1.01314 on 1 procs for 870 steps with 116 atoms 82.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.690633221 -394.690794926 -394.690794926 Force two-norm initial, final = 0.163793 8.53548e-09 Force max component initial, final = 0.142613 7.29641e-09 Final line search alpha, max atom move = 1 7.29641e-09 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8742 | 0.8742 | 0.8742 | 0.0 | 86.29 Neigh | 0.018453 | 0.018453 | 0.018453 | 0.0 | 1.82 Comm | 0.023107 | 0.023107 | 0.023107 | 0.0 | 2.28 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.09 Other | | 0.09633 | | | 9.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 1988306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988306 -394.69073 -394.69073 0.77270858 22.58867 -24.749519 4.478974 -394.69073 0 1988400 -394.69075 -394.69075 0.22040847 0.18435406 0.26932345 0.20754789 -394.69075 0 1988500 -394.69075 -394.69075 0.29641363 0.23625376 0.36040867 0.29257848 -394.69075 0 1988600 -394.69075 -394.69075 0.024502393 0.20748672 0.083122504 -0.21710204 -394.69075 0 1988700 -394.69075 -394.69075 0.10047231 0.065111581 0.14602442 0.090280919 -394.69075 0 1988800 -394.69075 -394.69075 0.00071856609 0.0011515935 0.0039361164 -0.0029320116 -394.69075 0 1988900 -394.69075 -394.69075 4.9503766e-06 -7.1533604e-05 -3.4353136e-05 0.00012073787 -394.69075 0 1989000 -394.69075 -394.69075 1.5520767e-05 1.6681871e-05 2.6082545e-05 3.7978846e-06 -394.69075 0 1989100 -394.69075 -394.69075 1.01668e-07 5.7908342e-08 1.3012496e-07 1.169707e-07 -394.69075 0 1989188 -394.69075 -394.69075 -5.3697685e-11 -7.6707242e-11 -2.4095961e-10 1.565738e-10 -394.69075 0 Loop time of 1.27904 on 1 procs for 882 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.690730094 -394.6907494 -394.6907494 Force two-norm initial, final = 0.0420782 1.9592e-12 Force max component initial, final = 0.0298029 4.40383e-13 Final line search alpha, max atom move = 1 4.40383e-13 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1226 | 1.1226 | 1.1226 | 0.0 | 87.77 Neigh | 0.0054708 | 0.0054708 | 0.0054708 | 0.0 | 0.43 Comm | 0.05406 | 0.05406 | 0.05406 | 0.0 | 4.23 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00086975 | 0.00086975 | 0.00086975 | 0.0 | 0.07 Other | | 0.09586 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15641 ave 15641 max 15641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15641 Ave neighs/atom = 134.836 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 : 1989188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989188 -394.69595 -394.69595 -44.549933 -6.4798691 -24.593414 -102.57652 -394.69595 0 1989200 -394.69611 -394.69611 -43.807257 -85.573321 -0.86533205 -44.983117 -394.69611 0 1989300 -394.69615 -394.69615 3.9939377 5.1830697 5.6657677 1.1329757 -394.69615 0 1989400 -394.69615 -394.69615 0.29997172 0.62612881 -0.1370989 0.41088524 -394.69615 0 1989500 -394.69615 -394.69615 -0.10311232 -0.45510491 0.084971055 0.060796907 -394.69615 0 1989600 -394.69616 -394.69616 0.026669605 0.032597556 0.017212258 0.030199001 -394.69616 0 1989700 -394.69616 -394.69616 -0.05477603 -0.12272768 -0.014109054 -0.027491359 -394.69616 0 1989800 -394.69616 -394.69616 -0.0096583449 -0.022688255 0.0028512458 -0.0091380261 -394.69616 0 1989900 -394.69616 -394.69616 0.00040218103 -0.0033535886 0.0089093075 -0.0043491758 -394.69616 0 1990000 -394.69616 -394.69616 0.00023710081 0.00024041277 0.00024937924 0.00022151043 -394.69616 0 1990100 -394.69616 -394.69616 -0.00014111832 -0.00013071208 -0.00018333733 -0.00010930555 -394.69616 0 1990200 -394.69616 -394.69616 3.1421341e-05 9.9920096e-05 3.0576245e-05 -3.6232319e-05 -394.69616 0 1990202 -394.69616 -394.69616 -8.058897e-07 -1.40642e-06 -6.6310911e-06 5.619842e-06 -394.69616 0 Loop time of 1.09945 on 1 procs for 1014 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.695953247 -394.696155032 -394.696155032 Force two-norm initial, final = 0.132188 1.88023e-08 Force max component initial, final = 0.12352 7.98435e-09 Final line search alpha, max atom move = 1 7.98435e-09 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97092 | 0.97092 | 0.97092 | 0.0 | 88.31 Neigh | 0.011095 | 0.011095 | 0.011095 | 0.0 | 1.01 Comm | 0.024995 | 0.024995 | 0.024995 | 0.0 | 2.27 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.00096226 | 0.00096226 | 0.00096226 | 0.0 | 0.09 Other | | 0.09123 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 1990202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990202 -394.7074 -394.7074 -76.931157 -16.946541 -19.343839 -194.50309 -394.7074 0 1990300 -394.70802 -394.70802 4.8415845 6.539816 1.7454924 6.2394451 -394.70802 0 1990400 -394.70804 -394.70804 -0.17106833 -0.64064906 -0.16456169 0.29200576 -394.70804 0 1990500 -394.70804 -394.70804 -0.45166837 -1.1349555 0.045158749 -0.26520834 -394.70804 0 1990600 -394.70804 -394.70804 -0.10373746 -0.071569911 -0.14947243 -0.090170053 -394.70804 0 1990700 -394.70804 -394.70804 -0.010081299 0.06649004 -0.045245093 -0.051488844 -394.70804 0 1990800 -394.70804 -394.70804 -0.043598366 -0.029259897 -0.080297739 -0.021237461 -394.70804 0 1990844 -394.70804 -394.70804 -0.01019067 -0.0037295537 -0.013605503 -0.013236952 -394.70804 0 Loop time of 1.00003 on 1 procs for 642 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.707396448 -394.708039188 -394.708039188 Force two-norm initial, final = 0.244226 2.60449e-05 Force max component initial, final = 0.234194 1.63788e-05 Final line search alpha, max atom move = 1 1.63788e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83809 | 0.83809 | 0.83809 | 0.0 | 83.81 Neigh | 0.01989 | 0.01989 | 0.01989 | 0.0 | 1.99 Comm | 0.017315 | 0.017315 | 0.017315 | 0.0 | 1.73 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.06 Other | | 0.124 | | | 12.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15669 ave 15669 max 15669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15669 Ave neighs/atom = 135.078 Neighbor list builds = 44 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 : 1990844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990844 -394.72676 -394.72676 -103.55242 -19.249018 -16.671324 -274.73691 -394.72676 0 1990900 -394.72797 -394.72797 -39.145341 -20.354743 -53.159709 -43.921573 -394.72797 0 1991000 -394.72803 -394.72803 -3.9021333 -1.9448904 -2.0582167 -7.7032927 -394.72803 0 1991100 -394.72803 -394.72803 -1.0498293 -0.0076219252 -1.7201283 -1.4217378 -394.72803 0 1991200 -394.72803 -394.72803 0.02392464 0.032268387 0.037043264 0.0024622688 -394.72803 0 1991300 -394.72803 -394.72803 0.042620641 0.066448238 0.041466567 0.019947117 -394.72803 0 1991400 -394.72803 -394.72803 0.012406257 0.013735039 0.0072701971 0.016213535 -394.72803 0 1991500 -394.72803 -394.72803 0.01327995 0.0063189761 0.024154836 0.0093660377 -394.72803 0 1991600 -394.72803 -394.72803 -0.0039341537 -0.0079062657 -0.0024494097 -0.0014467858 -394.72803 0 1991700 -394.72803 -394.72803 0.0041739523 0.0049955605 0.0031283583 0.004397938 -394.72803 0 1991792 -394.72803 -394.72803 -0.0010606785 -0.0019420702 -0.00069820102 -0.00054176423 -394.72803 0 Loop time of 0.917554 on 1 procs for 948 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 = -394.726757164 -394.728032785 -394.728032785 Force two-norm initial, final = 0.343198 2.74672e-06 Force max component initial, final = 0.330745 2.33738e-06 Final line search alpha, max atom move = 1 2.33738e-06 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77403 | 0.77403 | 0.77403 | 0.0 | 84.36 Neigh | 0.044731 | 0.044731 | 0.044731 | 0.0 | 4.88 Comm | 0.025979 | 0.025979 | 0.025979 | 0.0 | 2.83 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.09 Other | | 0.0718 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15673 ave 15673 max 15673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15673 Ave neighs/atom = 135.112 Neighbor list builds = 106 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 : 1991792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991792 -394.7559 -394.7559 -132.08654 -26.433604 -22.477902 -347.34813 -394.7559 0 1991800 -394.75725 -394.75725 -34.935084 -36.524084 -44.914039 -23.367129 -394.75725 0 1991900 -394.7579 -394.7579 1.425471 1.7449007 1.0925253 1.4389869 -394.7579 0 1992000 -394.75793 -394.75793 -0.85871575 -0.60777855 -1.1864153 -0.78195337 -394.75793 0 1992100 -394.75793 -394.75793 -0.47534115 -0.79278661 -0.38146893 -0.25176791 -394.75793 0 1992200 -394.75794 -394.75794 -0.12649807 -0.083583518 -0.35213393 0.056223234 -394.75794 0 1992300 -394.75794 -394.75794 -0.022880201 -0.0054283936 -0.067380178 0.0041679691 -394.75794 0 1992383 -394.75794 -394.75794 0.0021994941 0.0088844495 -0.0032195348 0.00093356774 -394.75794 0 Loop time of 0.915297 on 1 procs for 591 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.755901968 -394.757935538 -394.757935538 Force two-norm initial, final = 0.434045 1.51496e-05 Force max component initial, final = 0.418061 1.06897e-05 Final line search alpha, max atom move = 1 1.06897e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.791 | 0.791 | 0.791 | 0.0 | 86.42 Neigh | 0.034724 | 0.034724 | 0.034724 | 0.0 | 3.79 Comm | 0.027744 | 0.027744 | 0.027744 | 0.0 | 3.03 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00055242 | 0.00055242 | 0.00055242 | 0.0 | 0.06 Other | | 0.06117 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992383 -394.79637 -394.79637 -158.55091 -31.4785 -35.230049 -408.94418 -394.79637 0 1992400 -394.7987 -394.7987 30.78214 -1.9001035 94.14841 0.098112057 -394.7987 0 1992500 -394.79913 -394.79913 1.4019335 -0.2478605 3.9003696 0.5532913 -394.79913 0 1992600 -394.79914 -394.79914 1.6503192 0.57236575 1.0351618 3.3434301 -394.79914 0 1992700 -394.79914 -394.79914 -0.042507909 -0.059911224 -0.022037524 -0.045574979 -394.79914 0 1992800 -394.79914 -394.79914 -0.0021254456 0.003139534 -0.0079474355 -0.0015684352 -394.79914 0 1992900 -394.79914 -394.79914 -0.0045371657 -0.0025606218 -0.0038988376 -0.0071520378 -394.79914 0 1993000 -394.79914 -394.79914 -0.00023564662 0.00041670895 -0.00069731023 -0.00042633856 -394.79914 0 1993100 -394.79914 -394.79914 0.00052102083 0.00058193761 0.00048445179 0.00049667309 -394.79914 0 1993200 -394.79914 -394.79914 1.6331943e-06 1.7232499e-06 1.5262393e-06 1.6500937e-06 -394.79914 0 1993300 -394.79914 -394.79914 7.3705337e-09 1.2595189e-08 6.4813796e-09 3.0350323e-09 -394.79914 0 1993334 -394.79914 -394.79914 4.2639945e-09 3.376195e-09 3.0302017e-09 6.3855868e-09 -394.79914 0 Loop time of 1.28409 on 1 procs for 951 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.796370545 -394.799143938 -394.799143938 Force two-norm initial, final = 0.51165 1.01701e-11 Force max component initial, final = 0.49205 7.68388e-12 Final line search alpha, max atom move = 1 7.68388e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.122 | 1.122 | 1.122 | 0.0 | 87.38 Neigh | 0.03703 | 0.03703 | 0.03703 | 0.0 | 2.88 Comm | 0.025754 | 0.025754 | 0.025754 | 0.0 | 2.01 Output | 0.00020242 | 0.00020242 | 0.00020242 | 0.0 | 0.02 Modify | 0.00094628 | 0.00094628 | 0.00094628 | 0.0 | 0.07 Other | | 0.09817 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 1993334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993334 -394.84897 -394.84897 -172.50934 -17.483089 -48.181278 -451.86364 -394.84897 0 1993400 -394.85218 -394.85218 3.1867309 4.6299257 -0.007772257 4.9380394 -394.85218 0 1993500 -394.85229 -394.85229 -3.1074721 -4.2898036 -7.1156004 2.0829877 -394.85229 0 1993600 -394.85229 -394.85229 0.2198372 -0.074115959 0.1495239 0.58410366 -394.85229 0 1993700 -394.85229 -394.85229 0.55272543 0.44844038 -0.011887567 1.2216235 -394.85229 0 1993800 -394.85229 -394.85229 -0.083063347 -0.10483363 -0.14273139 -0.0016250246 -394.85229 0 1993900 -394.85229 -394.85229 -0.045330692 -0.028836094 -0.088035212 -0.019120771 -394.85229 0 1994000 -394.85229 -394.85229 -0.0047059841 -0.0042318893 -0.0059956117 -0.0038904514 -394.85229 0 1994100 -394.85229 -394.85229 -0.00087004093 -0.0014524435 0.0012479305 -0.0024056099 -394.85229 0 1994200 -394.85229 -394.85229 7.6504267e-06 4.9445018e-05 -9.8782504e-06 -1.6615488e-05 -394.85229 0 1994300 -394.85229 -394.85229 2.2328192e-05 1.7933495e-05 1.7732604e-05 3.1318477e-05 -394.85229 0 1994400 -394.85229 -394.85229 -6.2509978e-08 -5.4563143e-07 1.4340492e-07 2.1469657e-07 -394.85229 0 1994500 -394.85229 -394.85229 1.9298338e-09 7.0628668e-10 6.3707527e-09 -1.2875379e-09 -394.85229 0 1994520 -394.85229 -394.85229 -6.4363887e-09 -5.7253445e-09 -7.3100218e-09 -6.2737996e-09 -394.85229 0 Loop time of 1.71982 on 1 procs for 1186 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.84897074 -394.852291165 -394.852291165 Force two-norm initial, final = 0.565231 1.38903e-11 Force max component initial, final = 0.543503 8.78906e-12 Final line search alpha, max atom move = 1 8.78906e-12 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4817 | 1.4817 | 1.4817 | 0.0 | 86.15 Neigh | 0.021539 | 0.021539 | 0.021539 | 0.0 | 1.25 Comm | 0.046746 | 0.046746 | 0.046746 | 0.0 | 2.72 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.01 Modify | 0.0011311 | 0.0011311 | 0.0011311 | 0.0 | 0.07 Other | | 0.1685 | | | 9.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 53 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 : 1994520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994520 -394.91329 -394.91329 -169.42123 24.374368 -56.787076 -475.85099 -394.91329 0 1994600 -394.91696 -394.91696 -1.5087627 -3.4729102 -2.2509805 1.1976026 -394.91696 0 1994700 -394.917 -394.917 -0.24809617 0.27297248 -1.2664832 0.24922223 -394.917 0 1994800 -394.917 -394.917 0.53643198 0.48588993 0.80679962 0.31660637 -394.917 0 1994900 -394.917 -394.917 0.026632311 0.033071766 0.021715841 0.025109328 -394.917 0 1995000 -394.917 -394.917 0.012296955 0.015847083 0.0033107151 0.017733067 -394.917 0 1995100 -394.917 -394.917 0.012043993 0.015865901 0.0040911978 0.016174881 -394.917 0 1995200 -394.917 -394.917 0.003979774 0.0047719458 0.0058468856 0.0013204905 -394.917 0 1995300 -394.917 -394.917 -0.0020079704 -0.0031779021 0.0060052466 -0.0088512558 -394.917 0 1995400 -394.917 -394.917 -0.00013169481 -8.6665525e-05 -0.00014594922 -0.00016246968 -394.917 0 1995478 -394.917 -394.917 -6.1304911e-07 -1.1635775e-06 3.2925064e-07 -1.0048205e-06 -394.917 0 Loop time of 1.01464 on 1 procs for 958 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.9132857 -394.91700066 -394.91700066 Force two-norm initial, final = 0.596889 8.66154e-09 Force max component initial, final = 0.572145 2.05522e-09 Final line search alpha, max atom move = 1 2.05522e-09 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88897 | 0.88897 | 0.88897 | 0.0 | 87.61 Neigh | 0.026412 | 0.026412 | 0.026412 | 0.0 | 2.60 Comm | 0.025314 | 0.025314 | 0.025314 | 0.0 | 2.49 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.08 Other | | 0.07291 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 1995478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995478 -394.98784 -394.98784 -153.04143 104.83419 -64.030296 -499.92818 -394.98784 0 1995500 -394.99155 -394.99155 -140.61545 -166.00591 -154.89586 -100.94457 -394.99155 0 1995600 -394.99205 -394.99205 -11.39391 -6.1417119 -7.1186127 -20.921406 -394.99205 0 1995700 -394.99207 -394.99207 -0.69376105 2.3288922 -0.87364328 -3.5365321 -394.99207 0 1995800 -394.99207 -394.99207 0.059617275 0.14098613 0.032578337 0.0052873622 -394.99207 0 1995900 -394.99207 -394.99207 -0.091053909 -0.084135772 -0.11196118 -0.077064773 -394.99207 0 1996000 -394.99207 -394.99207 0.010447758 0.006882445 0.011661637 0.012799191 -394.99207 0 1996100 -394.99207 -394.99207 0.00047382543 -0.000380526 0.0008972574 0.00090474489 -394.99207 0 1996200 -394.99207 -394.99207 1.0177307e-06 -1.7043073e-05 7.8368752e-05 -5.8272486e-05 -394.99207 0 1996300 -394.99207 -394.99207 -3.2415923e-07 -4.4417559e-07 -3.1181039e-07 -2.164917e-07 -394.99207 0 1996400 -394.99207 -394.99207 2.3425749e-08 2.5628478e-08 2.3746787e-08 2.0901981e-08 -394.99207 0 1996422 -394.99207 -394.99207 -5.0820889e-09 -9.0118395e-09 1.7944995e-09 -8.0289269e-09 -394.99207 0 Loop time of 1.06351 on 1 procs for 944 steps with 116 atoms 86.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.987837065 -394.992068628 -394.992068628 Force two-norm initial, final = 0.640378 1.59157e-11 Force max component initial, final = 0.600879 1.08251e-11 Final line search alpha, max atom move = 1 1.08251e-11 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8765 | 0.8765 | 0.8765 | 0.0 | 82.42 Neigh | 0.079197 | 0.079197 | 0.079197 | 0.0 | 7.45 Comm | 0.026528 | 0.026528 | 0.026528 | 0.0 | 2.49 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.02 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.09 Other | | 0.08017 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1996422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996422 -395.06877 -395.06877 -96.692184 209.32646 -53.034943 -446.36807 -395.06877 0 1996500 -395.07187 -395.07187 -29.956376 -41.780355 -36.110748 -11.978027 -395.07187 0 1996600 -395.07191 -395.07191 -0.43012065 0.30785332 -0.866446 -0.73176928 -395.07191 0 1996700 -395.07192 -395.07192 -1.2931059 -1.0898317 -1.3210778 -1.4684084 -395.07192 0 1996800 -395.07192 -395.07192 -0.10286414 -0.08286446 -0.12368132 -0.10204665 -395.07192 0 1996900 -395.07192 -395.07192 -0.012277892 -0.12859762 0.035423245 0.056340697 -395.07192 0 1997000 -395.07192 -395.07192 0.048571749 -0.0049646086 0.080579305 0.070100549 -395.07192 0 1997100 -395.07192 -395.07192 0.0033332202 0.0032313341 0.0037835184 0.002984808 -395.07192 0 1997200 -395.07192 -395.07192 -0.00024954094 0.00012606737 -0.002592596 0.0017179058 -395.07192 0 1997300 -395.07192 -395.07192 8.9405459e-05 0.00080289451 -0.00081846698 0.00028378885 -395.07192 0 1997400 -395.07192 -395.07192 -1.2064206e-05 -2.3651331e-05 -4.180193e-05 2.9260642e-05 -395.07192 0 1997500 -395.07192 -395.07192 8.5716011e-08 2.4001118e-06 -1.4103767e-06 -7.3258708e-07 -395.07192 0 1997600 -395.07192 -395.07192 -3.4463592e-09 2.5405872e-09 -2.9867283e-09 -9.8929366e-09 -395.07192 0 1997700 -395.07192 -395.07192 -1.7756414e-09 -6.2443844e-10 -3.1485883e-09 -1.5538974e-09 -395.07192 0 1997738 -395.07192 -395.07192 1.1673092e-09 2.0971063e-09 8.2219226e-10 5.8262906e-10 -395.07192 0 Loop time of 1.4758 on 1 procs for 1316 steps with 116 atoms 87.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.068772493 -395.071916339 -395.071916339 Force two-norm initial, final = 0.614539 2.87684e-12 Force max component initial, final = 0.536329 2.51824e-12 Final line search alpha, max atom move = 1 2.51824e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2672 | 1.2672 | 1.2672 | 0.0 | 85.87 Neigh | 0.052762 | 0.052762 | 0.052762 | 0.0 | 3.58 Comm | 0.049164 | 0.049164 | 0.049164 | 0.0 | 3.33 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.02 Modify | 0.0012693 | 0.0012693 | 0.0012693 | 0.0 | 0.09 Other | | 0.1051 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 122 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997738 -395.14547 -395.14547 -88.064567 131.34831 -26.170453 -369.37156 -395.14547 0 1997800 -395.14744 -395.14744 14.985337 11.541116 14.716314 18.69858 -395.14744 0 1997900 -395.14747 -395.14747 -0.94552716 -2.0604003 -0.14891712 -0.62726405 -395.14747 0 1998000 -395.14747 -395.14747 -0.48028179 -0.66407752 -0.83211134 0.055343501 -395.14747 0 1998100 -395.14747 -395.14747 0.31788604 -1.242911 1.4833026 0.71326654 -395.14747 0 1998200 -395.14747 -395.14747 -0.017964024 -0.03517053 0.0281711 -0.046892643 -395.14747 0 1998300 -395.14747 -395.14747 0.0044917884 0.0059148194 0.0060415882 0.0015189576 -395.14747 0 1998400 -395.14747 -395.14747 0.00083494606 0.00095121923 0.0018239833 -0.00027036432 -395.14747 0 1998500 -395.14747 -395.14747 -1.403868e-05 -2.9667195e-05 6.4824583e-06 -1.8931301e-05 -395.14747 0 1998600 -395.14747 -395.14747 -1.7455731e-06 -2.0327934e-06 -4.2475324e-06 1.0436064e-06 -395.14747 0 1998700 -395.14747 -395.14747 -9.9959276e-08 -1.0949227e-08 -1.3749327e-07 -1.5143533e-07 -395.14747 0 1998783 -395.14747 -395.14747 -3.1903018e-09 8.0488023e-09 -9.3270636e-10 -1.6687001e-08 -395.14747 0 Loop time of 1.26133 on 1 procs for 1045 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.14547487 -395.14747171 -395.14747171 Force two-norm initial, final = 0.48839 2.32367e-11 Force max component initial, final = 0.443741 2.00519e-11 Final line search alpha, max atom move = 1 2.00519e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0989 | 1.0989 | 1.0989 | 0.0 | 87.12 Neigh | 0.036106 | 0.036106 | 0.036106 | 0.0 | 2.86 Comm | 0.032372 | 0.032372 | 0.032372 | 0.0 | 2.57 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.07 Other | | 0.09286 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 1998783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998783 -395.21285 -395.21285 -149.14839 -71.597548 -8.5724989 -367.27511 -395.21285 0 1998800 -395.21459 -395.21459 34.438831 2.0636852 79.125817 22.126992 -395.21459 0 1998900 -395.21482 -395.21482 2.5054777 -7.0708749 5.3809349 9.2063731 -395.21482 0 1999000 -395.21482 -395.21482 0.90090475 -0.072991606 0.91889264 1.8568132 -395.21482 0 1999100 -395.21483 -395.21483 0.35836151 0.24795909 0.94224917 -0.11512372 -395.21483 0 1999200 -395.21483 -395.21483 0.13710439 0.086568253 0.081245825 0.24349908 -395.21483 0 1999300 -395.21483 -395.21483 0.01772659 0.029176205 0.0095636321 0.014439932 -395.21483 0 1999400 -395.21483 -395.21483 0.031588498 -0.0063093297 0.019673469 0.081401356 -395.21483 0 1999500 -395.21483 -395.21483 -0.0026339691 -0.0022121719 -0.0033930467 -0.0022966886 -395.21483 0 1999595 -395.21483 -395.21483 0.00080131051 0.0008631882 0.0011904391 0.00035030424 -395.21483 0 Loop time of 1.59029 on 1 procs for 812 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.21285156 -395.214825289 -395.214825289 Force two-norm initial, final = 0.466415 1.85712e-06 Force max component initial, final = 0.441161 1.42948e-06 Final line search alpha, max atom move = 1 1.42948e-06 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.387 | 1.387 | 1.387 | 0.0 | 87.22 Neigh | 0.032175 | 0.032175 | 0.032175 | 0.0 | 2.02 Comm | 0.025323 | 0.025323 | 0.025323 | 0.0 | 1.59 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.00099587 | 0.00099587 | 0.00099587 | 0.0 | 0.06 Other | | 0.1447 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 1999595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999595 -395.27101 -395.27101 -197.5488 -227.50949 8.9762373 -374.11314 -395.27101 0 1999600 -395.27207 -395.27207 -145.43854 309.05438 -496.54955 -248.82044 -395.27207 0 1999700 -395.27315 -395.27315 1.168328 0.98143311 0.29176491 2.2317859 -395.27315 0 1999800 -395.27316 -395.27316 0.21098619 0.50171298 -0.15171146 0.28295707 -395.27316 0 1999900 -395.27316 -395.27316 0.084368533 0.31496099 0.067524742 -0.12938013 -395.27316 0 2000000 -395.27316 -395.27316 -0.09816605 -0.16912954 -0.0024538671 -0.12291474 -395.27316 0 2000100 -395.27316 -395.27316 -0.01335137 -0.0097974707 -0.0043788988 -0.025877739 -395.27316 0 2000200 -395.27316 -395.27316 -0.040766903 -0.093032836 -0.038816255 0.0095483832 -395.27316 0 2000300 -395.27316 -395.27316 -0.02160864 -0.028583709 -0.038151949 0.0019097361 -395.27316 0 2000400 -395.27316 -395.27316 0.0037359594 0.0022396223 0.0025354772 0.0064327788 -395.27316 0 2000500 -395.27316 -395.27316 0.00054645286 0.00038714352 0.00097016474 0.00028205033 -395.27316 0 2000600 -395.27316 -395.27316 1.3841268e-05 1.3312028e-05 -6.0640666e-06 3.4275844e-05 -395.27316 0 2000700 -395.27316 -395.27316 5.1294406e-06 -7.7780111e-07 1.8460144e-06 1.4320108e-05 -395.27316 0 2000800 -395.27316 -395.27316 5.3799865e-10 -1.5091045e-09 9.1400942e-09 -6.0169938e-09 -395.27316 0 2000816 -395.27316 -395.27316 -1.4258228e-08 -2.5245524e-08 -5.3321498e-09 -1.219701e-08 -395.27316 0 Loop time of 2.68139 on 1 procs for 1221 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.271014732 -395.273162306 -395.273162306 Force two-norm initial, final = 0.540474 3.44547e-11 Force max component initial, final = 0.449278 3.0314e-11 Final line search alpha, max atom move = 1 3.0314e-11 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3026 | 2.3026 | 2.3026 | 0.0 | 85.87 Neigh | 0.082314 | 0.082314 | 0.082314 | 0.0 | 3.07 Comm | 0.065874 | 0.065874 | 0.065874 | 0.0 | 2.46 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.01 Modify | 0.017576 | 0.017576 | 0.017576 | 0.0 | 0.66 Other | | 0.2128 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 2000816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000816 -395.31983 -395.31983 -208.95096 -295.83645 18.387137 -349.40355 -395.31983 0 2000900 -395.32167 -395.32167 20.682803 43.39373 -2.2430962 20.897776 -395.32167 0 2001000 -395.32171 -395.32171 1.4176798 1.5373531 1.7892207 0.92646546 -395.32171 0 2001100 -395.32171 -395.32171 -0.62666348 -0.814652 -0.77687908 -0.28845938 -395.32171 0 2001200 -395.32171 -395.32171 0.0052837678 0.026883573 0.0070164679 -0.018048738 -395.32171 0 2001300 -395.32171 -395.32171 0.072783166 0.057232545 0.15162308 0.0094938699 -395.32171 0 2001400 -395.32171 -395.32171 0.0045970119 0.0015456507 0.0064751969 0.0057701882 -395.32171 0 2001500 -395.32171 -395.32171 0.0043274614 0.0051481469 0.0032812329 0.0045530042 -395.32171 0 2001600 -395.32171 -395.32171 -9.5450267e-05 -0.00075621905 0.00038231821 8.7550036e-05 -395.32171 0 2001700 -395.32171 -395.32171 -1.1297208e-05 -1.0951724e-05 -1.1462565e-05 -1.1477334e-05 -395.32171 0 2001800 -395.32171 -395.32171 -2.074865e-07 -2.2093709e-07 -2.1691765e-07 -1.8460476e-07 -395.32171 0 2001900 -395.32171 -395.32171 8.5886681e-09 1.1316871e-08 -2.5982102e-09 1.7047343e-08 -395.32171 0 2002000 -395.32171 -395.32171 8.6936967e-10 -7.6363277e-10 -7.5900875e-11 3.4476427e-09 -395.32171 0 2002007 -395.32171 -395.32171 9.958383e-10 1.051133e-09 1.1791653e-09 7.5721669e-10 -395.32171 0 Loop time of 2.41649 on 1 procs for 1191 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.319830851 -395.321707904 -395.321707904 Force two-norm initial, final = 0.561453 2.38838e-12 Force max component initial, final = 0.419484 1.4149e-12 Final line search alpha, max atom move = 1 1.4149e-12 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0747 | 2.0747 | 2.0747 | 0.0 | 85.86 Neigh | 0.05098 | 0.05098 | 0.05098 | 0.0 | 2.11 Comm | 0.051074 | 0.051074 | 0.051074 | 0.0 | 2.11 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0013306 | 0.0013306 | 0.0013306 | 0.0 | 0.06 Other | | 0.2381 | | | 9.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 68 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 : 2002007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2002007 -395.35582 -395.35582 -174.84512 -309.78878 33.602244 -248.34882 -395.35582 0 2002100 -395.35667 -395.35667 2.7664713 1.9088908 3.5740546 2.8164687 -395.35667 0 2002200 -395.35667 -395.35667 -0.066182871 0.0045946818 -0.11340832 -0.089734972 -395.35667 0 2002300 -395.35667 -395.35667 -0.75272454 -0.40689588 -1.0490246 -0.80225312 -395.35667 0 2002400 -395.35667 -395.35667 -0.074900077 -0.11062418 0.13310164 -0.24717769 -395.35667 0 2002500 -395.35667 -395.35667 0.040159189 -0.035151208 0.078247357 0.07738142 -395.35667 0 2002600 -395.35667 -395.35667 0.0083319438 0.028693634 0.011699799 -0.015397602 -395.35667 0 2002700 -395.35667 -395.35667 0.0080130207 0.0093632636 0.017720742 -0.0030449438 -395.35667 0 2002800 -395.35667 -395.35667 0.0017424996 0.0017855815 0.0017808375 0.0016610799 -395.35667 0 2002900 -395.35667 -395.35667 -0.00020958809 -0.00011407067 -0.00043619134 -7.8502249e-05 -395.35667 0 2003000 -395.35667 -395.35667 0.00011667136 0.00015050396 0.00070375311 -0.000504243 -395.35667 0 2003005 -395.35667 -395.35667 -7.6193714e-05 -7.9152981e-05 -9.7013544e-05 -5.2414618e-05 -395.35667 0 Loop time of 1.31331 on 1 procs for 998 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.355821637 -395.356671656 -395.356671656 Force two-norm initial, final = 0.483989 1.99477e-07 Force max component initial, final = 0.371813 1.1638e-07 Final line search alpha, max atom move = 1 1.1638e-07 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1591 | 1.1591 | 1.1591 | 0.0 | 88.26 Neigh | 0.018255 | 0.018255 | 0.018255 | 0.0 | 1.39 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 2.00 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00097156 | 0.00097156 | 0.00097156 | 0.0 | 0.07 Other | | 0.1085 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2003005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003005 -395.37262 -395.37262 -62.996933 -211.87673 75.575456 -52.689524 -395.37262 0 2003100 -395.37273 -395.37273 -0.17443593 -0.051954363 0.16437436 -0.63572778 -395.37273 0 2003200 -395.37273 -395.37273 -0.077793323 -0.49167862 -0.047458518 0.30575717 -395.37273 0 2003300 -395.37274 -395.37274 -0.042714953 -0.01135855 -0.036649437 -0.080136873 -395.37274 0 2003400 -395.37274 -395.37274 0.0039364731 -0.026610311 0.017821417 0.020598313 -395.37274 0 2003500 -395.37274 -395.37274 -0.0020490931 0.00040796102 -0.0022953537 -0.0042598867 -395.37274 0 2003600 -395.37274 -395.37274 -0.022336312 -0.021600445 -0.020370609 -0.025037882 -395.37274 0 2003700 -395.37274 -395.37274 -0.0017788585 0.0048069627 -0.0059903612 -0.0041531771 -395.37274 0 2003800 -395.37274 -395.37274 -0.0039756008 -0.0043254688 -0.0044121099 -0.0031892238 -395.37274 0 2003900 -395.37274 -395.37274 0.00010558154 0.00013252221 0.00010761593 7.6606477e-05 -395.37274 0 2004000 -395.37274 -395.37274 -1.4193831e-07 -2.9188157e-07 3.739176e-07 -5.0785096e-07 -395.37274 0 2004087 -395.37274 -395.37274 -1.2652742e-07 -2.2062016e-07 -1.0196076e-07 -5.7001351e-08 -395.37274 0 Loop time of 1.51904 on 1 procs for 1082 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.372623319 -395.372735331 -395.372735331 Force two-norm initial, final = 0.278084 2.99951e-10 Force max component initial, final = 0.254236 2.64783e-10 Final line search alpha, max atom move = 1 2.64783e-10 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3304 | 1.3304 | 1.3304 | 0.0 | 87.58 Neigh | 0.02124 | 0.02124 | 0.02124 | 0.0 | 1.40 Comm | 0.027907 | 0.027907 | 0.027907 | 0.0 | 1.84 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.07 Other | | 0.1382 | | | 9.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2004087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004087 -395.36791 -395.36791 73.135746 -34.641611 120.07257 133.97628 -395.36791 0 2004100 -395.36821 -395.36821 16.429612 22.191809 19.492755 7.6042723 -395.36821 0 2004200 -395.36825 -395.36825 1.3710887 -0.7153268 -0.25167427 5.0802672 -395.36825 0 2004300 -395.36825 -395.36825 0.3347826 0.31622643 0.2419488 0.44617256 -395.36825 0 2004400 -395.36825 -395.36825 0.34572388 0.42629292 0.35669727 0.25418146 -395.36825 0 2004500 -395.36825 -395.36825 -0.25715411 -0.18211763 -0.35454133 -0.23480335 -395.36825 0 2004600 -395.36825 -395.36825 0.19702615 0.24179657 0.15238525 0.19689663 -395.36825 0 2004616 -395.36825 -395.36825 0.091965937 0.10095441 0.099625337 0.075318065 -395.36825 0 Loop time of 0.515998 on 1 procs for 529 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.367908886 -395.368253663 -395.368253663 Force two-norm initial, final = 0.227841 0.000232392 Force max component initial, final = 0.160748 0.000121154 Final line search alpha, max atom move = 1 0.000121154 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44287 | 0.44287 | 0.44287 | 0.0 | 85.83 Neigh | 0.015659 | 0.015659 | 0.015659 | 0.0 | 3.03 Comm | 0.014314 | 0.014314 | 0.014314 | 0.0 | 2.77 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.09 Other | | 0.04257 | | | 8.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 2004616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004616 -395.40692 -395.40692 -194.37503 -108.65724 -196.3398 -278.12806 -395.40692 0 2004700 -395.40774 -395.40774 -0.63181886 -0.017956115 -1.2554493 -0.6220512 -395.40774 0 2004800 -395.40775 -395.40775 1.1109988 1.1078569 1.8748033 0.35033607 -395.40775 0 2004900 -395.40775 -395.40775 -0.87967604 -1.066062 -0.62231511 -0.95065099 -395.40775 0 2005000 -395.40775 -395.40775 0.070890177 0.014516781 0.067490192 0.13066356 -395.40775 0 2005100 -395.40775 -395.40775 -0.020697851 -0.016455094 0.0024985114 -0.048136969 -395.40775 0 2005200 -395.40775 -395.40775 -0.01442352 0.0085424976 -0.033086374 -0.018726684 -395.40775 0 2005215 -395.40775 -395.40775 0.0092288721 0.012928271 0.0046099209 0.010148424 -395.40775 0 Loop time of 0.897694 on 1 procs for 599 steps with 116 atoms 62.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.406919534 -395.40775482 -395.40775482 Force two-norm initial, final = 0.437039 2.62691e-05 Force max component initial, final = 0.333733 1.55089e-05 Final line search alpha, max atom move = 1 1.55089e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79828 | 0.79828 | 0.79828 | 0.0 | 88.93 Neigh | 0.019868 | 0.019868 | 0.019868 | 0.0 | 2.21 Comm | 0.033781 | 0.033781 | 0.033781 | 0.0 | 3.76 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.06 Other | | 0.04508 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 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 : 2005215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005215 -395.38389 -395.38389 156.23707 74.962046 157.66848 236.08067 -395.38389 0 2005300 -395.38456 -395.38456 -4.9834368 -4.708353 -8.1996736 -2.0422838 -395.38456 0 2005400 -395.38456 -395.38456 -0.33723971 -0.63582939 0.14403036 -0.5199201 -395.38456 0 2005500 -395.38456 -395.38456 0.083889964 0.062824852 -0.055848038 0.24469308 -395.38456 0 2005600 -395.38456 -395.38456 0.031391282 0.016623307 0.029854663 0.047695875 -395.38456 0 2005700 -395.38456 -395.38456 0.0042760603 0.0032659973 0.01060701 -0.0010448261 -395.38456 0 2005800 -395.38456 -395.38456 0.0023752816 0.0011042064 0.0062211858 -0.0001995474 -395.38456 0 2005900 -395.38456 -395.38456 0.00049650088 0.0030149565 0.0012964214 -0.0028218753 -395.38456 0 2006000 -395.38456 -395.38456 3.8911102e-05 4.0439629e-05 3.6604656e-05 3.9689022e-05 -395.38456 0 2006100 -395.38456 -395.38456 -2.4312163e-09 1.415289e-08 -3.6522965e-08 1.5076426e-08 -395.38456 0 2006118 -395.38456 -395.38456 -2.9513853e-09 -1.7970791e-09 -1.4417426e-09 -5.6153344e-09 -395.38456 0 Loop time of 0.827565 on 1 procs for 903 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 = -395.383888044 -395.384563043 -395.384563043 Force two-norm initial, final = 0.361769 1.53716e-11 Force max component initial, final = 0.283216 6.73668e-12 Final line search alpha, max atom move = 1 6.73668e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71992 | 0.71992 | 0.71992 | 0.0 | 86.99 Neigh | 0.016857 | 0.016857 | 0.016857 | 0.0 | 2.04 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 2.72 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.05 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.09 Other | | 0.06706 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 2006118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006118 -395.3413 -395.3413 190.51727 112.25437 162.3292 296.96825 -395.3413 0 2006200 -395.34221 -395.34221 1.6220803 1.7541511 1.7187663 1.3933234 -395.34221 0 2006300 -395.34222 -395.34222 -0.6258091 0.35725807 -2.8192573 0.58457193 -395.34222 0 2006400 -395.34222 -395.34222 -0.024230346 -0.090540612 0.034317036 -0.016467461 -395.34222 0 2006500 -395.34222 -395.34222 -0.057565807 -0.044947632 -0.066819052 -0.060930736 -395.34222 0 2006600 -395.34222 -395.34222 0.0027197624 0.013741904 -0.015380463 0.0097978465 -395.34222 0 2006700 -395.34222 -395.34222 -0.0011336253 -0.00019777772 -0.0010834766 -0.0021196217 -395.34222 0 2006800 -395.34222 -395.34222 -1.1766242e-06 3.0738734e-06 7.7748074e-07 -7.3812267e-06 -395.34222 0 2006900 -395.34222 -395.34222 4.3813743e-09 -3.8429121e-08 1.4246615e-08 3.7326629e-08 -395.34222 0 2007000 -395.34222 -395.34222 1.277693e-09 -1.6014255e-09 2.3986226e-09 3.0358819e-09 -395.34222 0 2007061 -395.34222 -395.34222 -3.8100585e-09 -2.7434221e-09 -6.7977458e-09 -1.8890075e-09 -395.34222 0 Loop time of 1.8982 on 1 procs for 943 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.341296764 -395.342218804 -395.342218804 Force two-norm initial, final = 0.437685 9.56756e-12 Force max component initial, final = 0.356321 8.15775e-12 Final line search alpha, max atom move = 1 8.15775e-12 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6606 | 1.6606 | 1.6606 | 0.0 | 87.48 Neigh | 0.019696 | 0.019696 | 0.019696 | 0.0 | 1.04 Comm | 0.052484 | 0.052484 | 0.052484 | 0.0 | 2.76 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.06 Other | | 0.1642 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 2007061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007061 -395.28562 -395.28562 223.35122 141.63321 151.72367 376.69679 -395.28562 0 2007100 -395.28708 -395.28708 -12.658924 -12.845633 -8.8200156 -16.311124 -395.28708 0 2007200 -395.28715 -395.28715 -3.563909 -4.3662012 -4.2912064 -2.0343193 -395.28715 0 2007300 -395.28716 -395.28716 -0.70480426 -1.0065892 1.8400329 -2.9478564 -395.28716 0 2007400 -395.28716 -395.28716 0.050782757 0.12411326 -0.0075341899 0.035769203 -395.28716 0 2007500 -395.28716 -395.28716 -0.020704846 -0.014071126 -0.042227152 -0.0058162613 -395.28716 0 2007567 -395.28716 -395.28716 0.010044453 0.0034847231 0.022173341 0.0044752966 -395.28716 0 Loop time of 0.710556 on 1 procs for 506 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.285615399 -395.287158801 -395.287158801 Force two-norm initial, final = 0.52843 2.81511e-05 Force max component initial, final = 0.45208 2.66186e-05 Final line search alpha, max atom move = 1 2.66186e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54642 | 0.54642 | 0.54642 | 0.0 | 76.90 Neigh | 0.064298 | 0.064298 | 0.064298 | 0.0 | 9.05 Comm | 0.040907 | 0.040907 | 0.040907 | 0.0 | 5.76 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.08 Other | | 0.05824 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 74 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 : 2007567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2007567 -395.22838 -395.22838 236.39406 160.35266 129.44119 419.38832 -395.22838 0 2007600 -395.23022 -395.23022 18.978159 10.305983 5.3051073 41.323387 -395.23022 0 2007700 -395.23035 -395.23035 -4.3650016 -11.92113 4.661492 -5.8353667 -395.23035 0 2007800 -395.23036 -395.23036 -0.51770442 0.36478578 0.2265474 -2.1444465 -395.23036 0 2007900 -395.23036 -395.23036 -0.005706508 -0.0079225534 0.0031950601 -0.012392031 -395.23036 0 2008000 -395.23036 -395.23036 0.017963109 0.025101437 0.014469053 0.014318838 -395.23036 0 2008100 -395.23036 -395.23036 0.00063207581 0.00057502958 0.00072154349 0.00059965436 -395.23036 0 2008200 -395.23036 -395.23036 0.00011196004 -5.3840755e-05 0.00013982622 0.00024989464 -395.23036 0 2008300 -395.23036 -395.23036 4.6927054e-06 -1.9496328e-05 -1.5718426e-05 4.9292869e-05 -395.23036 0 2008400 -395.23036 -395.23036 1.4318127e-10 3.9489075e-09 2.6881965e-10 -3.7881833e-09 -395.23036 0 2008500 -395.23036 -395.23036 2.8679648e-09 -5.2188809e-09 2.2316119e-09 1.1591164e-08 -395.23036 0 2008565 -395.23036 -395.23036 -2.4269201e-10 1.1240404e-09 1.5812735e-09 -3.4333899e-09 -395.23036 0 Loop time of 1.44983 on 1 procs for 998 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.228380679 -395.230356315 -395.230356315 Force two-norm initial, final = 0.574851 4.84371e-12 Force max component initial, final = 0.503452 4.12159e-12 Final line search alpha, max atom move = 1 4.12159e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1937 | 1.1937 | 1.1937 | 0.0 | 82.33 Neigh | 0.031185 | 0.031185 | 0.031185 | 0.0 | 2.15 Comm | 0.062913 | 0.062913 | 0.062913 | 0.0 | 4.34 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Other | | 0.1608 | | | 11.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 66 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 : 2008565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008565 -395.17614 -395.17614 163.3349 81.533068 101.14007 307.33157 -395.17614 0 2008600 -395.17705 -395.17705 11.812516 -2.3379839 -19.511564 57.287095 -395.17705 0 2008700 -395.17712 -395.17712 1.1078122 0.32621727 1.5722601 1.4249594 -395.17712 0 2008800 -395.17712 -395.17712 -0.17861849 -0.58866942 -0.35536324 0.40817718 -395.17712 0 2008900 -395.17712 -395.17712 -0.21656756 0.097846155 0.039771531 -0.78732035 -395.17712 0 2009000 -395.17712 -395.17712 0.051149882 0.11258045 0.10136118 -0.060491978 -395.17712 0 2009100 -395.17712 -395.17712 0.0028224613 -0.00066228149 0.0011585329 0.0079711326 -395.17712 0 2009200 -395.17712 -395.17712 -2.1437087e-05 0.00082735601 0.0023373855 -0.0032290528 -395.17712 0 2009300 -395.17712 -395.17712 -9.3176098e-06 -2.1212792e-05 -1.1131347e-05 4.3913095e-06 -395.17712 0 2009400 -395.17712 -395.17712 -6.8609583e-08 7.8518756e-07 -1.1935551e-06 2.0253878e-07 -395.17712 0 2009402 -395.17712 -395.17712 -7.6507769e-07 -9.5906514e-07 -7.5395737e-07 -5.8221057e-07 -395.17712 0 Loop time of 1.18348 on 1 procs for 837 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.176139294 -395.177121745 -395.177121745 Force two-norm initial, final = 0.409848 1.65018e-09 Force max component initial, final = 0.369046 1.15186e-09 Final line search alpha, max atom move = 1 1.15186e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.025 | 1.025 | 1.025 | 0.0 | 86.61 Neigh | 0.032867 | 0.032867 | 0.032867 | 0.0 | 2.78 Comm | 0.053226 | 0.053226 | 0.053226 | 0.0 | 4.50 Output | 0.00019455 | 0.00019455 | 0.00019455 | 0.0 | 0.02 Modify | 0.00086951 | 0.00086951 | 0.00086951 | 0.0 | 0.07 Other | | 0.07135 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 2009402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009402 -395.12936 -395.12936 111.66113 27.3225 79.645082 228.01581 -395.12936 0 2009500 -395.12984 -395.12984 -11.740611 -14.944611 -12.472313 -7.8049101 -395.12984 0 2009600 -395.12984 -395.12984 -0.090608275 -0.24511219 0.075562697 -0.10227534 -395.12984 0 2009700 -395.12984 -395.12984 -0.034459503 -0.0089656296 -0.04247589 -0.05193699 -395.12984 0 2009800 -395.12984 -395.12984 -0.11648893 -0.27934191 -0.075187111 0.0050622146 -395.12984 0 2009900 -395.12984 -395.12984 0.0087541442 0.032503765 -0.0045379718 -0.0017033606 -395.12984 0 2010000 -395.12984 -395.12984 0.0012059457 0.00015298834 0.005133336 -0.0016684874 -395.12984 0 2010100 -395.12984 -395.12984 -0.0010410528 -0.0090280123 0.004931181 0.00097367297 -395.12984 0 2010200 -395.12984 -395.12984 -0.00039854095 -0.00011492256 -0.00053047939 -0.00055022091 -395.12984 0 2010300 -395.12984 -395.12984 -4.0146433e-05 5.3791755e-08 -8.316442e-05 -3.7328671e-05 -395.12984 0 2010400 -395.12984 -395.12984 -1.1052049e-05 -2.0723964e-05 1.3644793e-06 -1.3796663e-05 -395.12984 0 2010500 -395.12984 -395.12984 -1.8832773e-06 -3.3952439e-06 -1.4307186e-06 -8.2386936e-07 -395.12984 0 2010600 -395.12984 -395.12984 -3.6883849e-09 -7.2178289e-09 -2.0362435e-09 -1.8110824e-09 -395.12984 0 2010666 -395.12984 -395.12984 -1.6000597e-09 -6.9392345e-09 -2.5107412e-09 4.6497968e-09 -395.12984 0 Loop time of 1.86586 on 1 procs for 1264 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12936092 -395.129842777 -395.129842777 Force two-norm initial, final = 0.297322 1.06002e-11 Force max component initial, final = 0.273861 8.33585e-12 Final line search alpha, max atom move = 1 8.33585e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6003 | 1.6003 | 1.6003 | 0.0 | 85.77 Neigh | 0.057856 | 0.057856 | 0.057856 | 0.0 | 3.10 Comm | 0.0373 | 0.0373 | 0.0373 | 0.0 | 2.00 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.07 Other | | 0.1688 | | | 9.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 2010666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010666 -395.09205 -395.09205 83.562943 8.4572661 59.095349 183.13621 -395.09205 0 2010700 -395.09229 -395.09229 -8.2946299 -1.7429458 -19.876824 -3.2641204 -395.09229 0 2010800 -395.09232 -395.09232 -1.0175391 -1.2523065 -0.90677778 -0.89353285 -395.09232 0 2010900 -395.09232 -395.09232 -0.074847026 0.13744763 -0.12931112 -0.23267759 -395.09232 0 2011000 -395.09232 -395.09232 0.0020643575 0.013932847 -0.061344583 0.053604809 -395.09232 0 2011100 -395.09232 -395.09232 -0.025577546 -0.015964322 -0.027403396 -0.03336492 -395.09232 0 2011200 -395.09232 -395.09232 -0.011929997 -0.028843156 0.014759636 -0.021706471 -395.09232 0 2011300 -395.09232 -395.09232 -0.0022137705 -0.0013710921 -0.0033777982 -0.0018924211 -395.09232 0 2011400 -395.09232 -395.09232 0.0014375285 0.0028120777 0.0003733508 0.0011271571 -395.09232 0 2011500 -395.09232 -395.09232 2.8023797e-05 -4.0582615e-05 0.00010794022 1.6713788e-05 -395.09232 0 2011600 -395.09232 -395.09232 -3.9911004e-08 4.9082207e-08 1.0249325e-07 -2.7130847e-07 -395.09232 0 2011700 -395.09232 -395.09232 -3.1107847e-08 -3.585459e-08 -4.190255e-08 -1.5566401e-08 -395.09232 0 2011730 -395.09232 -395.09232 7.1653544e-10 6.7826704e-10 -2.412568e-10 1.7125961e-09 -395.09232 0 Loop time of 1.78562 on 1 procs for 1064 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.092047926 -395.092317434 -395.092317434 Force two-norm initial, final = 0.234439 2.76488e-12 Force max component initial, final = 0.219991 2.05715e-12 Final line search alpha, max atom move = 1 2.05715e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5471 | 1.5471 | 1.5471 | 0.0 | 86.64 Neigh | 0.053607 | 0.053607 | 0.053607 | 0.0 | 3.00 Comm | 0.043173 | 0.043173 | 0.043173 | 0.0 | 2.42 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.001158 | 0.001158 | 0.001158 | 0.0 | 0.06 Other | | 0.1403 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 43 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 : 2011730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011730 -395.06772 -395.06772 52.496414 -2.8029001 21.669212 138.62293 -395.06772 0 2011800 -395.06784 -395.06784 -1.7669521 1.409253 -2.9301338 -3.7799754 -395.06784 0 2011900 -395.06784 -395.06784 0.15886197 0.34402604 0.11240249 0.02015737 -395.06784 0 2012000 -395.06784 -395.06784 0.053043846 0.042667543 0.089318525 0.027145469 -395.06784 0 2012100 -395.06784 -395.06784 -0.0080566138 -0.0065074066 -0.0086814369 -0.0089809978 -395.06784 0 2012200 -395.06784 -395.06784 -6.9151308e-06 -0.00016349729 0.00058066233 -0.00043791043 -395.06784 0 2012300 -395.06784 -395.06784 -6.8874115e-05 -0.00015768345 -5.5489284e-05 6.5503927e-06 -395.06784 0 2012400 -395.06784 -395.06784 1.85518e-05 2.10144e-05 1.6352778e-05 1.8288223e-05 -395.06784 0 2012500 -395.06784 -395.06784 1.4595479e-07 1.7450491e-07 1.1362486e-07 1.4973459e-07 -395.06784 0 2012600 -395.06784 -395.06784 -8.5916282e-10 7.7271408e-11 -7.3138431e-10 -1.9233756e-09 -395.06784 0 2012620 -395.06784 -395.06784 1.1904456e-09 3.970931e-09 1.5031116e-09 -1.9027058e-09 -395.06784 0 Loop time of 1.73252 on 1 procs for 890 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067722325 -395.067844453 -395.067844453 Force two-norm initial, final = 0.169825 5.74524e-12 Force max component initial, final = 0.16654 4.77113e-12 Final line search alpha, max atom move = 1 4.77113e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 78.65 Neigh | 0.046686 | 0.046686 | 0.046686 | 0.0 | 2.69 Comm | 0.091921 | 0.091921 | 0.091921 | 0.0 | 5.31 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00089121 | 0.00089121 | 0.00089121 | 0.0 | 0.05 Other | | 0.2303 | | | 13.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 36 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 : 2012620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012620 -395.05812 -395.05812 17.28425 -14.010918 -20.700743 86.56441 -395.05812 0 2012700 -395.05816 -395.05816 -2.297492 -4.8022596 0.14706867 -2.2372851 -395.05816 0 2012800 -395.05816 -395.05816 -0.032472223 -0.09374441 -0.11835121 0.11467895 -395.05816 0 2012900 -395.05816 -395.05816 0.032964858 0.016589359 0.021001316 0.061303898 -395.05816 0 2013000 -395.05816 -395.05816 -0.0067192416 -0.016392581 0.052913795 -0.05667894 -395.05816 0 2013100 -395.05816 -395.05816 -0.00052828246 0.013612015 -0.0075238319 -0.0076730309 -395.05816 0 2013200 -395.05816 -395.05816 0.00072425344 0.0021046706 -0.0011740814 0.0012421711 -395.05816 0 2013300 -395.05816 -395.05816 3.1565769e-05 5.484932e-05 1.525624e-05 2.4591746e-05 -395.05816 0 2013400 -395.05816 -395.05816 1.0050204e-08 -3.4071149e-09 2.7004887e-08 6.5528391e-09 -395.05816 0 2013500 -395.05816 -395.05816 2.8067202e-10 5.487654e-10 1.0286737e-09 -7.3542304e-10 -395.05816 0 2013580 -395.05816 -395.05816 -1.2376027e-09 -3.5380177e-10 -3.6016886e-09 2.4268224e-10 -395.05816 0 Loop time of 1.28182 on 1 procs for 960 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.058119282 -395.058164823 -395.058164823 Force two-norm initial, final = 0.10916 5.41721e-12 Force max component initial, final = 0.104006 4.32773e-12 Final line search alpha, max atom move = 1 4.32773e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1563 | 1.1563 | 1.1563 | 0.0 | 90.21 Neigh | 0.026243 | 0.026243 | 0.026243 | 0.0 | 2.05 Comm | 0.024264 | 0.024264 | 0.024264 | 0.0 | 1.89 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.07 Other | | 0.07392 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 2013580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013580 -395.06293 -395.06293 -17.850398 -29.112693 -48.533301 24.0948 -395.06293 0 2013600 -395.06299 -395.06299 -0.014403849 0.91692609 0.15898157 -1.1191192 -395.06299 0 2013700 -395.063 -395.063 -0.40651045 -0.87584922 -0.4635999 0.11991778 -395.063 0 2013800 -395.063 -395.063 0.0049529021 -0.038133714 -0.00095150315 0.053943924 -395.063 0 2013900 -395.063 -395.063 -0.0083194127 0.00157943 0.042553205 -0.069090873 -395.063 0 2014000 -395.063 -395.063 0.025398363 0.029635397 0.018250233 0.02830946 -395.063 0 2014100 -395.063 -395.063 -0.0001026059 -0.0021524844 0.0036696277 -0.0018249611 -395.063 0 2014200 -395.063 -395.063 -0.0083153179 -0.0024677773 -0.0060439818 -0.016434195 -395.063 0 2014300 -395.063 -395.063 -0.0093094389 -0.010489819 -0.011052625 -0.0063858722 -395.063 0 2014400 -395.063 -395.063 -8.9448383e-05 -0.00064246214 0.0010063942 -0.00063227723 -395.063 0 2014500 -395.063 -395.063 -8.2181578e-06 -3.1302117e-05 6.071895e-05 -5.4071307e-05 -395.063 0 2014600 -395.063 -395.063 -1.1558843e-06 -8.7789869e-07 1.0262393e-06 -3.6159936e-06 -395.063 0 2014700 -395.063 -395.063 1.0737703e-07 4.8993345e-07 -1.6571839e-08 -1.5123052e-07 -395.063 0 2014800 -395.063 -395.063 1.5599465e-09 3.8475491e-09 1.6004336e-09 -7.6814313e-10 -395.063 0 2014900 -395.063 -395.063 -5.4289046e-09 -2.3982213e-09 -6.2145643e-11 -1.3826347e-08 -395.063 0 2014955 -395.063 -395.063 3.5470846e-09 4.6864185e-09 3.1063758e-09 2.8484595e-09 -395.063 0 Loop time of 1.92426 on 1 procs for 1375 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.062927243 -395.062995923 -395.062995923 Force two-norm initial, final = 0.0791695 8.79067e-12 Force max component initial, final = 0.0583134 5.63085e-12 Final line search alpha, max atom move = 1 5.63085e-12 Iterations, force evaluations = 1375 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6973 | 1.6973 | 1.6973 | 0.0 | 88.20 Neigh | 0.015936 | 0.015936 | 0.015936 | 0.0 | 0.83 Comm | 0.045323 | 0.045323 | 0.045323 | 0.0 | 2.36 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.02 Modify | 0.0012205 | 0.0012205 | 0.0012205 | 0.0 | 0.06 Other | | 0.1642 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 2014955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014955 -395.07998 -395.07998 -67.362531 -66.386405 -72.865874 -62.835314 -395.07998 0 2015000 -395.08024 -395.08024 2.6321108 3.6757942 -0.59240925 4.8129475 -395.08024 0 2015100 -395.08025 -395.08025 0.1246452 -0.65901114 0.26332926 0.76961748 -395.08025 0 2015200 -395.08025 -395.08025 -0.11203483 0.19943158 -0.15858566 -0.3769504 -395.08025 0 2015300 -395.08025 -395.08025 0.21087533 0.26388898 -0.12071212 0.48944912 -395.08025 0 2015400 -395.08025 -395.08025 0.046746419 0.22395459 -0.056822359 -0.026892973 -395.08025 0 2015500 -395.08025 -395.08025 -0.015272653 -0.020541756 -0.012340145 -0.012936056 -395.08025 0 2015600 -395.08025 -395.08025 -0.00056980654 0.0013256707 0.0037586634 -0.0067937537 -395.08025 0 2015700 -395.08025 -395.08025 -0.010679697 -0.0096517949 -0.0085627249 -0.013824571 -395.08025 0 2015800 -395.08025 -395.08025 9.9954202e-06 6.6959192e-06 1.2055197e-05 1.1235145e-05 -395.08025 0 2015873 -395.08025 -395.08025 -2.3408572e-07 -5.8358333e-06 1.006889e-05 -4.9353143e-06 -395.08025 0 Loop time of 1.97621 on 1 procs for 918 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.079983029 -395.080248445 -395.080248445 Force two-norm initial, final = 0.149356 1.52307e-08 Force max component initial, final = 0.0875465 1.20963e-08 Final line search alpha, max atom move = 1 1.20963e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7132 | 1.7132 | 1.7132 | 0.0 | 86.69 Neigh | 0.01637 | 0.01637 | 0.01637 | 0.0 | 0.83 Comm | 0.027451 | 0.027451 | 0.027451 | 0.0 | 1.39 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0010023 | 0.0010023 | 0.0010023 | 0.0 | 0.05 Other | | 0.2179 | | | 11.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 2015873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015873 -395.10619 -395.10619 -144.62018 -137.52117 -107.59643 -188.74294 -395.10619 0 2015900 -395.10705 -395.10705 -22.825833 -33.29999 -5.1489178 -30.028592 -395.10705 0 2016000 -395.10712 -395.10712 2.4335906 2.4424764 2.3145923 2.5437032 -395.10712 0 2016100 -395.10713 -395.10713 2.5456674 1.7463077 6.0464596 -0.15576513 -395.10713 0 2016200 -395.10713 -395.10713 0.0629141 -0.08216754 0.085875603 0.18503424 -395.10713 0 2016300 -395.10713 -395.10713 0.030791917 0.0069112058 -0.0098744604 0.095339005 -395.10713 0 2016400 -395.10713 -395.10713 0.0041492375 0.004683158 0.0023823485 0.005382206 -395.10713 0 2016429 -395.10713 -395.10713 0.0012208273 0.0026049599 0.00074653037 0.0003109917 -395.10713 0 Loop time of 1.27003 on 1 procs for 556 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.106189239 -395.107126967 -395.107126967 Force two-norm initial, final = 0.320543 3.31252e-06 Force max component initial, final = 0.226744 3.12906e-06 Final line search alpha, max atom move = 1 3.12906e-06 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0689 | 1.0689 | 1.0689 | 0.0 | 84.16 Neigh | 0.053448 | 0.053448 | 0.053448 | 0.0 | 4.21 Comm | 0.0306 | 0.0306 | 0.0306 | 0.0 | 2.41 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00067902 | 0.00067902 | 0.00067902 | 0.0 | 0.05 Other | | 0.1163 | | | 9.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 47 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 : 2016429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016429 -395.14005 -395.14005 -220.69231 -200.41135 -145.72022 -315.94535 -395.14005 0 2016500 -395.1419 -395.1419 -13.128402 -10.264182 -21.059581 -8.0614429 -395.1419 0 2016600 -395.14193 -395.14193 0.85959742 -0.21847699 2.3032107 0.49405854 -395.14193 0 2016700 -395.14193 -395.14193 -0.058303327 -0.0087221303 -0.56156735 0.3953795 -395.14193 0 2016800 -395.14193 -395.14193 -0.23129608 -0.18776662 -0.29254938 -0.21357225 -395.14193 0 2016900 -395.14193 -395.14193 0.0021459943 0.0053318182 -0.0057804394 0.0068866041 -395.14193 0 2017000 -395.14193 -395.14193 -0.00012985383 0.00010550218 0.0005007702 -0.00099583385 -395.14193 0 2017100 -395.14193 -395.14193 -0.00010104358 -0.00013939295 0.00020380193 -0.00036753971 -395.14193 0 2017200 -395.14193 -395.14193 -4.1437643e-07 -7.5449488e-07 -6.0238127e-06 5.5351783e-06 -395.14193 0 2017300 -395.14193 -395.14193 -2.4540178e-09 2.1246917e-09 -2.5063123e-09 -6.9804329e-09 -395.14193 0 2017351 -395.14193 -395.14193 8.7743122e-09 6.8137734e-09 9.1280776e-09 1.0381086e-08 -395.14193 0 Loop time of 1.48137 on 1 procs for 922 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.140049556 -395.141932356 -395.141932356 Force two-norm initial, final = 0.49725 1.86222e-11 Force max component initial, final = 0.379463 1.24671e-11 Final line search alpha, max atom move = 1 1.24671e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.314 | 1.314 | 1.314 | 0.0 | 88.70 Neigh | 0.032294 | 0.032294 | 0.032294 | 0.0 | 2.18 Comm | 0.037882 | 0.037882 | 0.037882 | 0.0 | 2.56 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.06 Other | | 0.09608 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 41 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 : 2017351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017351 -395.17606 -395.17606 -194.50935 -141.48517 -171.32786 -270.71503 -395.17606 0 2017400 -395.17717 -395.17717 1.3433464 -2.8319359 -3.5359357 10.397911 -395.17717 0 2017500 -395.17722 -395.17722 1.958168 1.8310826 2.1744756 1.8689459 -395.17722 0 2017600 -395.17722 -395.17722 -0.20117435 -0.46322109 -0.063486013 -0.076815936 -395.17722 0 2017700 -395.17722 -395.17722 -0.1518953 -0.1745104 -0.0032709574 -0.27790455 -395.17722 0 2017800 -395.17722 -395.17722 -0.019377987 0.004294396 -0.081018514 0.018590158 -395.17722 0 2017900 -395.17722 -395.17722 -0.0077944305 0.0083648324 -0.014325402 -0.017422722 -395.17722 0 2018000 -395.17722 -395.17722 -0.0090052105 -0.00042137847 -0.0092160515 -0.017378201 -395.17722 0 2018100 -395.17722 -395.17722 -3.1529374e-05 4.7541318e-05 -0.00043626663 0.00029413719 -395.17722 0 2018133 -395.17722 -395.17722 -5.4485145e-05 -7.1543954e-05 -0.00013106271 3.9151225e-05 -395.17722 0 Loop time of 1.28191 on 1 procs for 782 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.176064937 -395.177224731 -395.177224731 Force two-norm initial, final = 0.432326 7.49036e-07 Force max component initial, final = 0.325026 2.15434e-07 Final line search alpha, max atom move = 1 2.15434e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1056 | 1.1056 | 1.1056 | 0.0 | 86.25 Neigh | 0.025329 | 0.025329 | 0.025329 | 0.0 | 1.98 Comm | 0.020892 | 0.020892 | 0.020892 | 0.0 | 1.63 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.06 Other | | 0.1292 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 2018133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018133 -395.20221 -395.20221 -156.19549 -78.768576 -179.06848 -210.74942 -395.20221 0 2018200 -395.20287 -395.20287 -2.7068868 -4.7417503 -4.1703243 0.7914142 -395.20287 0 2018300 -395.20288 -395.20288 0.18934318 1.027874 -0.86212546 0.40228099 -395.20288 0 2018400 -395.20288 -395.20288 -0.29503307 -0.18377622 -0.21592148 -0.4854015 -395.20288 0 2018500 -395.20288 -395.20288 -0.70992196 -0.060209387 -1.0370702 -1.0324863 -395.20288 0 2018600 -395.20288 -395.20288 -0.047851864 -0.0055525234 -0.099218257 -0.038784812 -395.20288 0 2018700 -395.20288 -395.20288 -0.039965429 -0.065288996 -0.07295115 0.018343858 -395.20288 0 2018800 -395.20288 -395.20288 -0.012820668 -0.0084437698 -0.026450303 -0.0035679326 -395.20288 0 2018900 -395.20288 -395.20288 0.0071773546 0.007370107 -0.0023519783 0.016513935 -395.20288 0 2019000 -395.20288 -395.20288 -0.00046852432 -0.0050577338 -0.00041443405 0.0040665949 -395.20288 0 2019100 -395.20288 -395.20288 -0.0025948191 -0.0058879006 -0.0018937141 -2.8426659e-06 -395.20288 0 2019200 -395.20288 -395.20288 0.00011935714 0.0002733041 0.0001365279 -5.1760579e-05 -395.20288 0 2019300 -395.20288 -395.20288 -5.183284e-09 -5.0344365e-07 -3.1159018e-06 3.6037956e-06 -395.20288 0 2019400 -395.20288 -395.20288 4.1188466e-09 1.5015451e-09 7.0690199e-09 3.7859748e-09 -395.20288 0 2019500 -395.20288 -395.20288 -5.5584387e-10 2.1081288e-10 -1.0169859e-09 -8.6135864e-10 -395.20288 0 2019524 -395.20288 -395.20288 -3.1239721e-09 -1.1615488e-09 -7.5506674e-10 -7.4553006e-09 -395.20288 0 Loop time of 1.88037 on 1 procs for 1391 steps with 116 atoms 72.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.202208058 -395.202878058 -395.202878058 Force two-norm initial, final = 0.353406 9.12249e-12 Force max component initial, final = 0.252962 8.9479e-12 Final line search alpha, max atom move = 1 8.9479e-12 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6849 | 1.6849 | 1.6849 | 0.0 | 89.61 Neigh | 0.017478 | 0.017478 | 0.017478 | 0.0 | 0.93 Comm | 0.051493 | 0.051493 | 0.051493 | 0.0 | 2.74 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0013876 | 0.0013876 | 0.0013876 | 0.0 | 0.07 Other | | 0.1248 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 2019524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019524 -395.21415 -395.21415 -105.72262 5.474531 -160.49977 -162.14262 -395.21415 0 2019600 -395.21457 -395.21457 2.5080553 1.7717451 3.1788883 2.5735326 -395.21457 0 2019700 -395.21457 -395.21457 -0.015865326 -0.18965338 -0.12789952 0.26995692 -395.21457 0 2019800 -395.21457 -395.21457 -0.078739994 -0.12227005 0.11879642 -0.23274635 -395.21457 0 2019900 -395.21457 -395.21457 0.076500543 -0.10949704 0.26610437 0.072894303 -395.21457 0 2019976 -395.21457 -395.21457 0.014874498 -0.015780707 0.026675815 0.033728386 -395.21457 0 Loop time of 0.604319 on 1 procs for 452 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.214149837 -395.214573644 -395.214573644 Force two-norm initial, final = 0.279882 8.368e-05 Force max component initial, final = 0.194577 4.04745e-05 Final line search alpha, max atom move = 1 4.04745e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52384 | 0.52384 | 0.52384 | 0.0 | 86.68 Neigh | 0.020247 | 0.020247 | 0.020247 | 0.0 | 3.35 Comm | 0.013273 | 0.013273 | 0.013273 | 0.0 | 2.20 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.08 Other | | 0.0464 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 2019976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019976 -395.21138 -395.21138 -8.5953725 152.23055 -122.44187 -55.574789 -395.21138 0 2020000 -395.21148 -395.21148 5.2471012 7.5172251 0.52962918 7.6944493 -395.21148 0 2020100 -395.21149 -395.21149 -0.0707477 0.30578716 -0.43201428 -0.086015975 -395.21149 0 2020200 -395.21149 -395.21149 -0.78694159 -0.97635449 -1.1913732 -0.19309705 -395.21149 0 2020300 -395.21149 -395.21149 -0.25267733 -0.32154846 -0.35067687 -0.08580668 -395.21149 0 2020400 -395.21149 -395.21149 0.06220633 -0.052569974 0.11363378 0.12555518 -395.21149 0 2020500 -395.21149 -395.21149 -0.034926289 -0.034505597 -0.031580518 -0.038692752 -395.21149 0 2020600 -395.21149 -395.21149 0.0042568008 -0.00048742042 0.006904997 0.0063528259 -395.21149 0 2020700 -395.21149 -395.21149 -0.00066261343 -0.0023522939 0.00086021679 -0.00049576313 -395.21149 0 2020800 -395.21149 -395.21149 5.0882852e-06 -5.6212304e-06 -2.1293642e-06 2.301545e-05 -395.21149 0 2020900 -395.21149 -395.21149 -1.1100299e-07 -1.9178563e-07 -1.9965006e-07 5.8426707e-08 -395.21149 0 2021000 -395.21149 -395.21149 1.8024247e-11 2.6339776e-10 -6.7970422e-10 4.7037921e-10 -395.21149 0 2021048 -395.21149 -395.21149 1.2266481e-09 2.1768324e-09 -1.2390904e-10 1.627021e-09 -395.21149 0 Loop time of 1.29722 on 1 procs for 1072 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.211378032 -395.211492781 -395.211492781 Force two-norm initial, final = 0.244906 3.62376e-12 Force max component initial, final = 0.182654 2.61116e-12 Final line search alpha, max atom move = 1 2.61116e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1603 | 1.1603 | 1.1603 | 0.0 | 89.45 Neigh | 0.0094309 | 0.0094309 | 0.0094309 | 0.0 | 0.73 Comm | 0.030146 | 0.030146 | 0.030146 | 0.0 | 2.32 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.09 Other | | 0.09589 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2021048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021048 -395.19254 -395.19254 118.00231 312.45018 -81.334999 122.89176 -395.19254 0 2021100 -395.19292 -395.19292 -0.87910556 -5.0227599 0.85403975 1.5314035 -395.19292 0 2021200 -395.19293 -395.19293 -0.54180929 -0.19879504 -1.1495271 -0.27710578 -395.19293 0 2021300 -395.19293 -395.19293 -0.6703281 -1.1784732 -0.053082857 -0.77942828 -395.19293 0 2021400 -395.19293 -395.19293 -0.046289548 0.065218939 0.15968109 -0.36376867 -395.19293 0 2021500 -395.19293 -395.19293 0.099715526 0.17501062 0.43691758 -0.31278162 -395.19293 0 2021600 -395.19293 -395.19293 -0.084397278 -0.054398797 -0.097556355 -0.10123668 -395.19293 0 2021700 -395.19293 -395.19293 -0.1441239 -0.10637766 -0.20512214 -0.12087189 -395.19293 0 2021800 -395.19293 -395.19293 0.055067539 0.019219152 -0.13652868 0.28251215 -395.19293 0 2021900 -395.19293 -395.19293 -0.00050669821 -0.00040717562 0.0012800073 -0.0023929263 -395.19293 0 2022000 -395.19293 -395.19293 -0.0025571972 -0.0028561637 -0.003729471 -0.0010859568 -395.19293 0 2022100 -395.19293 -395.19293 -1.1631209e-06 -0.00013941485 -4.543938e-06 0.00014046943 -395.19293 0 2022200 -395.19293 -395.19293 -2.4916379e-07 -2.0834726e-07 -3.204562e-07 -2.1868791e-07 -395.19293 0 2022267 -395.19293 -395.19293 2.5817258e-08 3.8989203e-08 1.0237523e-08 2.8225047e-08 -395.19293 0 Loop time of 1.39457 on 1 procs for 1219 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.19254452 -395.19293046 -395.19293046 Force two-norm initial, final = 0.417278 5.97639e-11 Force max component initial, final = 0.374887 4.67712e-11 Final line search alpha, max atom move = 1 4.67712e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2253 | 1.2253 | 1.2253 | 0.0 | 87.86 Neigh | 0.012349 | 0.012349 | 0.012349 | 0.0 | 0.89 Comm | 0.032994 | 0.032994 | 0.032994 | 0.0 | 2.37 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.02 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.09 Other | | 0.1224 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 2022267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022267 -395.15925 -395.15925 212.21556 368.58436 -33.314729 301.37705 -395.15925 0 2022300 -395.16086 -395.16086 24.737407 21.923951 11.00724 41.28103 -395.16086 0 2022400 -395.16099 -395.16099 -0.31462756 -1.7460695 0.59974757 0.20243922 -395.16099 0 2022500 -395.161 -395.161 0.34057119 0.13066467 0.41942127 0.47162763 -395.161 0 2022600 -395.161 -395.161 0.028686365 0.030426061 0.025503294 0.03012974 -395.161 0 2022700 -395.161 -395.161 -0.017359902 0.020243242 -0.021855409 -0.050467538 -395.161 0 2022800 -395.161 -395.161 -0.001925078 -0.003466747 0.00073087523 -0.0030393621 -395.161 0 2022900 -395.161 -395.161 -0.00011263349 -3.5580908e-05 -0.00010753471 -0.00019478484 -395.161 0 2023000 -395.161 -395.161 7.98252e-06 8.4461893e-06 7.4351489e-06 8.0662217e-06 -395.161 0 2023100 -395.161 -395.161 -9.9793756e-08 -9.8377183e-08 -7.6418065e-08 -1.2458602e-07 -395.161 0 2023171 -395.161 -395.161 -2.503276e-09 -2.6012206e-09 -3.8850252e-09 -1.0235824e-09 -395.161 0 Loop time of 1.45343 on 1 procs for 904 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.159253045 -395.160995488 -395.160995488 Force two-norm initial, final = 0.58341 6.19536e-12 Force max component initial, final = 0.442315 4.66498e-12 Final line search alpha, max atom move = 1 4.66498e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2539 | 1.2539 | 1.2539 | 0.0 | 86.27 Neigh | 0.0357 | 0.0357 | 0.0357 | 0.0 | 2.46 Comm | 0.0404 | 0.0404 | 0.0404 | 0.0 | 2.78 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.07 Other | | 0.1222 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 2023171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023171 -395.11783 -395.11783 251.97792 348.92137 11.506812 395.50558 -395.11783 0 2023200 -395.12044 -395.12044 -82.123459 -142.25897 -56.157442 -47.953963 -395.12044 0 2023300 -395.1207 -395.1207 -0.51675323 -1.5931256 3.1582487 -3.1153828 -395.1207 0 2023400 -395.1207 -395.1207 0.53811191 1.5280256 1.5016393 -1.4153292 -395.1207 0 2023500 -395.1207 -395.1207 -0.16269206 -0.30255721 -0.28262271 0.09710376 -395.1207 0 2023600 -395.1207 -395.1207 -0.053792259 -0.051492465 -0.051914377 -0.057969937 -395.1207 0 2023700 -395.1207 -395.1207 -0.081336728 -0.074487984 -0.091767028 -0.077755171 -395.1207 0 2023800 -395.1207 -395.1207 0.00042648102 0.0011146302 -0.0014493618 0.0016141746 -395.1207 0 2023900 -395.1207 -395.1207 -0.0062515091 -0.0073736315 -0.0047471118 -0.006633784 -395.1207 0 2024000 -395.1207 -395.1207 9.0344224e-05 0.00082102212 -0.00097695797 0.00042696851 -395.1207 0 2024013 -395.1207 -395.1207 0.00024904691 -0.00046217941 -0.00049232618 0.0017016463 -395.1207 0 Loop time of 1.72017 on 1 procs for 842 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.117829288 -395.120697667 -395.120697667 Force two-norm initial, final = 0.650409 2.25941e-06 Force max component initial, final = 0.474794 2.04295e-06 Final line search alpha, max atom move = 1 2.04295e-06 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4465 | 1.4465 | 1.4465 | 0.0 | 84.09 Neigh | 0.10417 | 0.10417 | 0.10417 | 0.0 | 6.06 Comm | 0.040037 | 0.040037 | 0.040037 | 0.0 | 2.33 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0175 | 0.0175 | 0.0175 | 0.0 | 1.02 Other | | 0.1118 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 Neighbor list builds = 70 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 : 2024013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024013 -395.07094 -395.07094 198.12554 211.89034 22.890097 359.59618 -395.07094 0 2024100 -395.07336 -395.07336 -1.1588582 -0.26388746 4.5648651 -7.7775524 -395.07336 0 2024200 -395.07341 -395.07341 0.4703772 0.79241875 1.4306876 -0.81197478 -395.07341 0 2024300 -395.07341 -395.07341 0.47449394 0.81654506 0.97834044 -0.37140367 -395.07341 0 2024400 -395.07341 -395.07341 0.074134438 0.34961072 0.5183578 -0.6455652 -395.07341 0 2024500 -395.07341 -395.07341 0.0027194684 0.018795623 -0.027269248 0.016632029 -395.07341 0 2024600 -395.07341 -395.07341 -0.062585928 -0.090568183 -0.039407538 -0.057782063 -395.07341 0 2024700 -395.07341 -395.07341 0.0041754678 0.0077654526 -0.0025850518 0.0073460025 -395.07341 0 2024800 -395.07341 -395.07341 0.00067536431 0.0006704253 0.00078017289 0.00057549473 -395.07341 0 2024814 -395.07341 -395.07341 0.00049577797 0.00084959897 -0.0012055563 0.0018432913 -395.07341 0 Loop time of 1.59764 on 1 procs for 801 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.070944134 -395.073406644 -395.073406644 Force two-norm initial, final = 0.521895 2.86772e-06 Force max component initial, final = 0.431869 2.21378e-06 Final line search alpha, max atom move = 1 2.21378e-06 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3436 | 1.3436 | 1.3436 | 0.0 | 84.10 Neigh | 0.069662 | 0.069662 | 0.069662 | 0.0 | 4.36 Comm | 0.022551 | 0.022551 | 0.022551 | 0.0 | 1.41 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.05 Other | | 0.1608 | | | 10.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 85 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 : 2024814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024814 -395.01709 -395.01709 106.39508 -16.518195 31.740518 303.96293 -395.01709 0 2024900 -395.01915 -395.01915 2.7782132 1.458119 -0.31137819 7.1878989 -395.01915 0 2025000 -395.01917 -395.01917 0.23864072 0.2193279 0.34372324 0.15287102 -395.01917 0 2025100 -395.01917 -395.01917 -0.24061921 -0.67502898 -0.20493755 0.15810891 -395.01917 0 2025200 -395.01917 -395.01917 0.012575895 0.0039261571 0.022253958 0.01154757 -395.01917 0 2025300 -395.01917 -395.01917 0.012251876 0.045808176 -0.028506193 0.019453645 -395.01917 0 2025400 -395.01917 -395.01917 0.016364422 0.016903088 0.009068343 0.023121834 -395.01917 0 2025500 -395.01917 -395.01917 0.0068218941 -0.0048927003 -0.0035941255 0.028952508 -395.01917 0 2025600 -395.01917 -395.01917 -0.00036033921 0.013087834 -0.0019288957 -0.012239956 -395.01917 0 2025700 -395.01917 -395.01917 -0.00013063285 -0.0021702043 0.00066817767 0.001110128 -395.01917 0 2025800 -395.01917 -395.01917 0.00013949566 0.00037708734 -4.0441807e-05 8.1841433e-05 -395.01917 0 2025900 -395.01917 -395.01917 -2.298665e-05 0.00025174027 -4.9362268e-05 -0.00027133795 -395.01917 0 2026000 -395.01917 -395.01917 -3.8211926e-06 -4.906154e-06 -1.45362e-06 -5.1038037e-06 -395.01917 0 2026100 -395.01917 -395.01917 -2.7534494e-09 -3.4015007e-09 8.6042395e-10 -5.7192713e-09 -395.01917 0 2026146 -395.01917 -395.01917 -5.3631068e-09 -6.8285225e-09 -5.0112122e-09 -4.2495858e-09 -395.01917 0 Loop time of 2.4711 on 1 procs for 1332 steps with 116 atoms 56.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.017089662 -395.019165435 -395.019165435 Force two-norm initial, final = 0.39081 1.45072e-11 Force max component initial, final = 0.365179 8.20697e-12 Final line search alpha, max atom move = 1 8.20697e-12 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1914 | 2.1914 | 2.1914 | 0.0 | 88.68 Neigh | 0.029865 | 0.029865 | 0.029865 | 0.0 | 1.21 Comm | 0.065737 | 0.065737 | 0.065737 | 0.0 | 2.66 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.01 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.06 Other | | 0.1824 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 64 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 : 2026146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026146 -394.95794 -394.95794 50.947952 -203.76703 50.262552 306.34833 -394.95794 0 2026200 -394.96047 -394.96047 6.9946099 22.005562 7.3869971 -8.4087293 -394.96047 0 2026300 -394.96052 -394.96052 0.20409882 0.10255634 0.26096537 0.24877476 -394.96052 0 2026400 -394.96053 -394.96053 0.12774848 0.21935441 0.44968482 -0.28579379 -394.96053 0 2026500 -394.96053 -394.96053 -0.016731375 -0.016508507 -0.013128511 -0.020557106 -394.96053 0 2026600 -394.96053 -394.96053 0.001347257 0.0040102539 0.000218687 -0.00018717 -394.96053 0 2026700 -394.96053 -394.96053 -9.9151734e-06 -4.6985056e-06 -3.6547378e-05 1.1500364e-05 -394.96053 0 2026800 -394.96053 -394.96053 -5.8168894e-07 1.1801469e-06 -1.2186047e-06 -1.706609e-06 -394.96053 0 2026900 -394.96053 -394.96053 8.0473212e-08 9.7109828e-08 6.4862249e-08 7.9447558e-08 -394.96053 0 2027000 -394.96053 -394.96053 6.8451463e-09 6.9724691e-09 6.8467536e-09 6.7162163e-09 -394.96053 0 2027079 -394.96053 -394.96053 3.7466998e-09 2.6050406e-09 3.605067e-09 5.0299917e-09 -394.96053 0 Loop time of 1.08937 on 1 procs for 933 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.957938723 -394.960525858 -394.960525858 Force two-norm initial, final = 0.46819 8.26038e-12 Force max component initial, final = 0.36813 6.04288e-12 Final line search alpha, max atom move = 1 6.04288e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94137 | 0.94137 | 0.94137 | 0.0 | 86.41 Neigh | 0.03647 | 0.03647 | 0.03647 | 0.0 | 3.35 Comm | 0.027735 | 0.027735 | 0.027735 | 0.0 | 2.55 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.09 Other | | 0.08262 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 2027079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027079 -394.89968 -394.89968 65.859363 -204.99227 62.985744 339.58462 -394.89968 0 2027100 -394.90256 -394.90256 57.278027 5.2509689 52.28634 114.29677 -394.90256 0 2027200 -394.90286 -394.90286 1.2741002 1.5666203 0.58023449 1.6754459 -394.90286 0 2027300 -394.90288 -394.90288 -0.39045484 -0.71098742 -0.18625242 -0.27412469 -394.90288 0 2027400 -394.90288 -394.90288 -0.24944659 -0.25001105 -0.23682988 -0.26149886 -394.90288 0 2027500 -394.90288 -394.90288 -0.0088129778 -0.067654791 0.056885633 -0.015669775 -394.90288 0 2027531 -394.90288 -394.90288 -0.061639353 -0.17157981 -0.025513634 0.012175389 -394.90288 0 Loop time of 0.808622 on 1 procs for 452 steps with 116 atoms 60.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.899683902 -394.902878375 -394.902878375 Force two-norm initial, final = 0.508003 0.000239332 Force max component initial, final = 0.408146 0.000206353 Final line search alpha, max atom move = 1 0.000206353 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.618 | 0.618 | 0.618 | 0.0 | 76.43 Neigh | 0.053059 | 0.053059 | 0.053059 | 0.0 | 6.56 Comm | 0.054704 | 0.054704 | 0.054704 | 0.0 | 6.77 Output | 8.75e-05 | 8.75e-05 | 8.75e-05 | 0.0 | 0.01 Modify | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.06 Other | | 0.08231 | | | 10.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 2027531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027531 -394.84713 -394.84713 87.269573 -108.68756 52.45147 318.04481 -394.84713 0 2027600 -394.84983 -394.84983 -2.6401297 -2.2021275 -1.7456406 -3.9726209 -394.84983 0 2027700 -394.8499 -394.8499 0.38518957 0.62853087 0.4727662 0.054271643 -394.8499 0 2027800 -394.8499 -394.8499 -0.17438167 -0.088167582 -0.09824591 -0.33673152 -394.8499 0 2027900 -394.8499 -394.8499 -0.018017912 0.070649519 -0.061249036 -0.063454219 -394.8499 0 2028000 -394.8499 -394.8499 0.00087169803 0.00071990156 0.00041315835 0.0014820342 -394.8499 0 2028100 -394.8499 -394.8499 0.00053559255 0.00068238033 0.00038874059 0.00053565672 -394.8499 0 2028200 -394.8499 -394.8499 4.23855e-05 0.0001246983 -4.3519008e-05 4.5977208e-05 -394.8499 0 2028300 -394.8499 -394.8499 -5.9732258e-09 1.0309312e-06 2.4663085e-05 -2.5711936e-05 -394.8499 0 2028390 -394.8499 -394.8499 -3.8254802e-09 -1.2294244e-08 3.7138772e-09 -2.8960735e-09 -394.8499 0 Loop time of 1.20063 on 1 procs for 859 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.847130741 -394.84990408 -394.84990408 Force two-norm initial, final = 0.436155 2.38317e-11 Force max component initial, final = 0.382348 1.47872e-11 Final line search alpha, max atom move = 1 1.47872e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0435 | 1.0435 | 1.0435 | 0.0 | 86.91 Neigh | 0.028554 | 0.028554 | 0.028554 | 0.0 | 2.38 Comm | 0.023199 | 0.023199 | 0.023199 | 0.0 | 1.93 Output | 0.00017262 | 0.00017262 | 0.00017262 | 0.0 | 0.01 Modify | 0.00083899 | 0.00083899 | 0.00083899 | 0.0 | 0.07 Other | | 0.1044 | | | 8.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 2028390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028390 -394.80068 -394.80068 108.16574 -40.673138 42.711645 322.45873 -394.80068 0 2028400 -394.80266 -394.80266 -22.610345 -41.722004 -54.376477 28.267445 -394.80266 0 2028500 -394.80326 -394.80326 -5.8091999 -8.2767069 -2.9217716 -6.2291212 -394.80326 0 2028600 -394.8033 -394.8033 0.16285527 0.90605566 -0.20931743 -0.20817243 -394.8033 0 2028700 -394.8033 -394.8033 -0.3407304 -0.10538524 -0.51176567 -0.4050403 -394.8033 0 2028800 -394.8033 -394.8033 -0.10227872 -0.27219175 -0.11288868 0.078244252 -394.8033 0 2028900 -394.8033 -394.8033 -0.012720931 -0.0094230165 -0.014524091 -0.014215686 -394.8033 0 2028991 -394.8033 -394.8033 0.020594269 0.020813709 0.021269716 0.019699382 -394.8033 0 Loop time of 1.08923 on 1 procs for 601 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.800676374 -394.803297971 -394.803297971 Force two-norm initial, final = 0.420734 4.30423e-05 Force max component initial, final = 0.38775 2.55806e-05 Final line search alpha, max atom move = 1 2.55806e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88834 | 0.88834 | 0.88834 | 0.0 | 81.56 Neigh | 0.082525 | 0.082525 | 0.082525 | 0.0 | 7.58 Comm | 0.030009 | 0.030009 | 0.030009 | 0.0 | 2.76 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.05 Other | | 0.08771 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 124 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 : 2028991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028991 -394.76166 -394.76166 125.48982 3.5996057 31.722763 341.14709 -394.76166 0 2029000 -394.76355 -394.76355 -201.93972 -192.74174 -220.03791 -193.03953 -394.76355 0 2029100 -394.76417 -394.76417 -11.370928 -9.893459 -14.927371 -9.2919535 -394.76417 0 2029200 -394.76418 -394.76418 -0.62307194 -0.53224665 -0.75147323 -0.58549593 -394.76418 0 2029300 -394.76418 -394.76418 0.0049283693 0.02422747 0.017643577 -0.027085939 -394.76418 0 2029400 -394.76418 -394.76418 0.016673577 -0.027409386 0.033660544 0.043769572 -394.76418 0 2029500 -394.76418 -394.76418 0.0013885483 -0.0066175572 0.0060289918 0.0047542104 -394.76418 0 2029600 -394.76418 -394.76418 0.0024315122 0.0043484782 0.00050235024 0.0024437082 -394.76418 0 2029700 -394.76418 -394.76418 0.00012944569 0.00012242077 0.00010665146 0.00015926484 -394.76418 0 2029800 -394.76418 -394.76418 3.764793e-09 1.4281425e-07 -2.2222792e-07 9.0708046e-08 -394.76418 0 2029900 -394.76418 -394.76418 8.1691156e-09 1.7511504e-08 1.118747e-08 -4.1916275e-09 -394.76418 0 2030000 -394.76418 -394.76418 1.0083103e-09 1.0681759e-09 5.2859201e-09 -3.329165e-09 -394.76418 0 2030089 -394.76418 -394.76418 1.3253523e-09 -9.132413e-10 5.0469368e-10 4.3846046e-09 -394.76418 0 Loop time of 1.9523 on 1 procs for 1098 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.761656913 -394.764180425 -394.764180425 Force two-norm initial, final = 0.435617 5.6338e-12 Force max component initial, final = 0.410331 5.27356e-12 Final line search alpha, max atom move = 1 5.27356e-12 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6899 | 1.6899 | 1.6899 | 0.0 | 86.56 Neigh | 0.0293 | 0.0293 | 0.0293 | 0.0 | 1.50 Comm | 0.051485 | 0.051485 | 0.051485 | 0.0 | 2.64 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011525 | 0.0011525 | 0.0011525 | 0.0 | 0.06 Other | | 0.1803 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 70 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 : 2030089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030089 -394.73099 -394.73099 134.61154 32.478469 17.143678 354.21247 -394.73099 0 2030100 -394.73277 -394.73277 -170.21065 -168.68371 -307.53697 -34.411278 -394.73277 0 2030200 -394.73325 -394.73325 0.89406418 -1.8524633 1.4508583 3.0837976 -394.73325 0 2030300 -394.73326 -394.73326 -0.30770074 -0.55621281 -0.62914509 0.26225568 -394.73326 0 2030400 -394.73326 -394.73326 0.0079110587 -0.98110985 1.3122445 -0.30740148 -394.73326 0 2030500 -394.73326 -394.73326 0.064116089 0.020252062 0.11217011 0.05992609 -394.73326 0 2030600 -394.73326 -394.73326 0.010178542 0.0025091924 0.033118506 -0.0050920724 -394.73326 0 2030700 -394.73326 -394.73326 0.0069843306 0.0083574162 -0.0098343328 0.022429908 -394.73326 0 2030708 -394.73326 -394.73326 0.0070106288 0.0059957109 0.024043418 -0.0090072423 -394.73326 0 Loop time of 1.35922 on 1 procs for 619 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.730989331 -394.733262751 -394.733262751 Force two-norm initial, final = 0.447494 3.44171e-05 Force max component initial, final = 0.426168 2.89362e-05 Final line search alpha, max atom move = 1 2.89362e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1024 | 1.1024 | 1.1024 | 0.0 | 81.11 Neigh | 0.082164 | 0.082164 | 0.082164 | 0.0 | 6.04 Comm | 0.047233 | 0.047233 | 0.047233 | 0.0 | 3.48 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.1265 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 70 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 : 2030708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030708 -394.70889 -394.70889 129.37802 47.754781 -0.1396232 340.5189 -394.70889 0 2030800 -394.71064 -394.71064 0.75203318 -0.16324168 0.4813226 1.9380186 -394.71064 0 2030900 -394.71066 -394.71066 0.43165983 2.2870593 1.1081447 -2.1002245 -394.71066 0 2031000 -394.71066 -394.71066 0.6795614 0.52043093 0.5328221 0.98543116 -394.71066 0 2031100 -394.71066 -394.71066 -0.096329354 -0.14839644 -0.19764432 0.057052704 -394.71066 0 2031200 -394.71066 -394.71066 -0.004111398 -0.081685491 0.025973474 0.043377823 -394.71066 0 2031300 -394.71066 -394.71066 0.0024285858 0.021773216 0.0069124862 -0.021399945 -394.71066 0 2031400 -394.71066 -394.71066 0.001063252 -0.01611952 0.0038022891 0.015506987 -394.71066 0 2031500 -394.71066 -394.71066 -0.0014556401 -0.001278572 -0.0015091068 -0.0015792414 -394.71066 0 2031600 -394.71066 -394.71066 -0.0008809409 -0.0013514921 -0.00044255113 -0.00084877945 -394.71066 0 2031700 -394.71066 -394.71066 -6.5914934e-06 -7.0089859e-05 2.3461533e-05 2.6853845e-05 -394.71066 0 2031800 -394.71066 -394.71066 4.383212e-10 1.1826642e-07 1.1814817e-07 -2.3509963e-07 -394.71066 0 2031900 -394.71066 -394.71066 -3.8521136e-08 -2.5686774e-08 -4.1334941e-08 -4.8541693e-08 -394.71066 0 2031936 -394.71066 -394.71066 -9.7088833e-09 -1.5540729e-08 -1.0253748e-08 -3.3321724e-09 -394.71066 0 Loop time of 2.64519 on 1 procs for 1228 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.708885326 -394.710656315 -394.710656315 Force two-norm initial, final = 0.428059 2.35482e-11 Force max component initial, final = 0.409811 1.87083e-11 Final line search alpha, max atom move = 1 1.87083e-11 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3067 | 2.3067 | 2.3067 | 0.0 | 87.20 Neigh | 0.11588 | 0.11588 | 0.11588 | 0.0 | 4.38 Comm | 0.051736 | 0.051736 | 0.051736 | 0.0 | 1.96 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.01 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.05 Other | | 0.1692 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 79 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 : 2031936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031936 -394.69446 -394.69446 111.42719 57.813466 -14.38616 290.85428 -394.69446 0 2032000 -394.69556 -394.69556 -3.680163 -5.6445848 -9.0650857 3.6691814 -394.69556 0 2032100 -394.69559 -394.69559 -0.018871704 0.0062225216 -0.023119516 -0.039718117 -394.69559 0 2032200 -394.69559 -394.69559 -0.15004569 -0.35257817 -0.17010195 0.07254306 -394.69559 0 2032300 -394.69559 -394.69559 -0.0056140894 0.013481626 -0.016705528 -0.013618366 -394.69559 0 2032400 -394.69559 -394.69559 0.04670339 0.090619615 0.052142736 -0.0026521823 -394.69559 0 2032500 -394.69559 -394.69559 0.00023305798 0.00010711066 0.00065695769 -6.4894421e-05 -394.69559 0 2032600 -394.69559 -394.69559 6.4866949e-05 -3.1247892e-05 2.4940662e-05 0.00020090808 -394.69559 0 2032622 -394.69559 -394.69559 0.00019243482 0.00034709199 3.694847e-05 0.00019326398 -394.69559 0 Loop time of 1.01598 on 1 procs for 686 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.694461337 -394.695587669 -394.695587669 Force two-norm initial, final = 0.367153 4.82667e-07 Force max component initial, final = 0.350134 4.17916e-07 Final line search alpha, max atom move = 1 4.17916e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88886 | 0.88886 | 0.88886 | 0.0 | 87.49 Neigh | 0.034728 | 0.034728 | 0.034728 | 0.0 | 3.42 Comm | 0.020335 | 0.020335 | 0.020335 | 0.0 | 2.00 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.07 Other | | 0.07121 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 2032622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032622 -394.68609 -394.68609 81.940086 59.895725 -22.198551 208.12308 -394.68609 0 2032700 -394.68661 -394.68661 -1.253212 -1.7394775 -3.3574747 1.3373162 -394.68661 0 2032800 -394.68662 -394.68662 0.18340177 0.2181777 -1.5143724 1.8464 -394.68662 0 2032900 -394.68662 -394.68662 -0.59029648 -0.5566008 0.034281854 -1.2485705 -394.68662 0 2033000 -394.68662 -394.68662 -0.072045869 -0.42292881 -0.13899048 0.34578169 -394.68662 0 2033100 -394.68662 -394.68662 -0.00074459113 -0.00016398317 0.0042078595 -0.0062776497 -394.68662 0 2033200 -394.68662 -394.68662 -0.0044455169 0.0006975772 0.013489913 -0.027524041 -394.68662 0 2033300 -394.68662 -394.68662 -0.005217034 -0.0066041752 -0.0099141755 0.00086724879 -394.68662 0 2033400 -394.68662 -394.68662 -3.7038028e-06 -1.1316883e-05 -5.5740148e-05 5.5945623e-05 -394.68662 0 2033404 -394.68662 -394.68662 0.00010337936 0.00019732084 0.00011120129 1.6159379e-06 -394.68662 0 Loop time of 1.60765 on 1 procs for 782 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686091165 -394.686619409 -394.686619409 Force two-norm initial, final = 0.267944 3.64015e-07 Force max component initial, final = 0.250596 2.37616e-07 Final line search alpha, max atom move = 1 2.37616e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3723 | 1.3723 | 1.3723 | 0.0 | 85.36 Neigh | 0.0848 | 0.0848 | 0.0848 | 0.0 | 5.27 Comm | 0.037622 | 0.037622 | 0.037622 | 0.0 | 2.34 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.05 Other | | 0.112 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 2033404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033404 -394.68236 -394.68236 42.17024 48.13389 -25.72717 104.104 -394.68236 0 2033500 -394.68249 -394.68249 -0.5118602 -3.0910244 -0.34061582 1.8960596 -394.68249 0 2033600 -394.68249 -394.68249 0.30890448 -0.20223542 0.0198632 1.1090857 -394.68249 0 2033700 -394.68249 -394.68249 -0.13766099 0.10860836 -0.098462755 -0.42312856 -394.68249 0 2033800 -394.68249 -394.68249 -0.00017023938 -0.00076423804 2.9137615e-05 0.00022438227 -394.68249 0 2033900 -394.68249 -394.68249 -9.4569606e-06 3.6859115e-05 1.8534027e-05 -8.3764024e-05 -394.68249 0 2034000 -394.68249 -394.68249 -1.2219827e-06 2.885948e-06 -3.2693327e-06 -3.2825634e-06 -394.68249 0 2034100 -394.68249 -394.68249 -2.0163432e-08 -3.9031362e-08 -7.7607858e-09 -1.3698149e-08 -394.68249 0 2034200 -394.68249 -394.68249 -2.2017862e-08 -1.7202974e-08 -2.6042053e-08 -2.2808558e-08 -394.68249 0 2034209 -394.68249 -394.68249 3.4118825e-09 6.7907378e-09 2.1967789e-10 3.2252317e-09 -394.68249 0 Loop time of 1.45156 on 1 procs for 805 steps with 116 atoms 54.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.682360253 -394.682490342 -394.682490342 Force two-norm initial, final = 0.143936 9.40621e-12 Force max component initial, final = 0.125369 8.17807e-12 Final line search alpha, max atom move = 1 8.17807e-12 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2367 | 1.2367 | 1.2367 | 0.0 | 85.20 Neigh | 0.059716 | 0.059716 | 0.059716 | 0.0 | 4.11 Comm | 0.049674 | 0.049674 | 0.049674 | 0.0 | 3.42 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.06 Other | | 0.1044 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 2034209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034209 -394.68274 -394.68274 -2.4436025 27.108743 -27.921235 -6.5183158 -394.68274 0 2034300 -394.68276 -394.68276 0.1181778 0.17656027 -0.022931664 0.20090479 -394.68276 0 2034400 -394.68276 -394.68276 -0.50790198 -1.2266938 -0.096151512 -0.20086063 -394.68276 0 2034500 -394.68276 -394.68276 -0.12738878 -0.13556132 -0.23836892 -0.0082361046 -394.68276 0 2034600 -394.68276 -394.68276 0.28561068 0.51587977 -0.38327882 0.72423109 -394.68276 0 2034700 -394.68276 -394.68276 0.18375669 0.43102431 0.014218377 0.10602739 -394.68276 0 2034800 -394.68276 -394.68276 0.0038165961 0.014525611 -0.0013332175 -0.0017426053 -394.68276 0 2034900 -394.68276 -394.68276 0.0021078077 0.0021011939 0.0022250966 0.0019971325 -394.68276 0 2035000 -394.68276 -394.68276 -0.00020041709 0.001355799 -0.0019113292 -4.5721061e-05 -394.68276 0 2035100 -394.68276 -394.68276 -1.9662288e-06 -1.2834966e-06 -2.2534226e-06 -2.3617672e-06 -394.68276 0 2035200 -394.68276 -394.68276 8.7021531e-09 3.8974025e-08 2.4625681e-07 -2.5912437e-07 -394.68276 0 2035300 -394.68276 -394.68276 1.9452919e-08 1.3676831e-08 3.6419262e-08 8.2626645e-09 -394.68276 0 2035304 -394.68276 -394.68276 1.9640161e-09 3.6627503e-09 -1.287302e-09 3.5165999e-09 -394.68276 0 Loop time of 1.0292 on 1 procs for 1095 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 = -394.682737118 -394.682756825 -394.682756825 Force two-norm initial, final = 0.0486774 8.47853e-12 Force max component initial, final = 0.0336271 4.41102e-12 Final line search alpha, max atom move = 1 4.41102e-12 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91366 | 0.91366 | 0.91366 | 0.0 | 88.77 Neigh | 0.0022318 | 0.0022318 | 0.0022318 | 0.0 | 0.22 Comm | 0.026596 | 0.026596 | 0.026596 | 0.0 | 2.58 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0010018 | 0.0010018 | 0.0010018 | 0.0 | 0.10 Other | | 0.08547 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 2035304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035304 -394.68758 -394.68758 -45.049216 8.1605118 -28.162951 -115.14521 -394.68758 0 2035400 -394.68779 -394.68779 -0.31534511 -0.39309203 -0.36942468 -0.18351862 -394.68779 0 2035500 -394.68779 -394.68779 -0.12233903 -0.1313078 -0.18973074 -0.045978543 -394.68779 0 2035600 -394.68779 -394.68779 -0.21438639 -0.12806712 -0.023643582 -0.49144845 -394.68779 0 2035700 -394.68779 -394.68779 0.13631364 -0.0097136347 -0.71825 1.1369046 -394.68779 0 2035800 -394.68779 -394.68779 -0.0080632389 -0.0069308034 0.010937395 -0.028196308 -394.68779 0 2035900 -394.68779 -394.68779 0.010424982 0.037747996 0.013429186 -0.019902235 -394.68779 0 2036000 -394.68779 -394.68779 0.007246811 0.00030703528 0.014482235 0.0069511633 -394.68779 0 2036100 -394.68779 -394.68779 -0.00091225028 -0.0038281879 0.0011790601 -8.7623073e-05 -394.68779 0 2036200 -394.68779 -394.68779 -0.00015537425 -7.7761091e-06 -0.00037113082 -8.7215827e-05 -394.68779 0 2036300 -394.68779 -394.68779 -0.00035398117 -0.00041157677 -0.00030063962 -0.00034972712 -394.68779 0 2036400 -394.68779 -394.68779 -3.8335221e-06 -2.0034415e-06 -3.4872609e-06 -6.009864e-06 -394.68779 0 2036500 -394.68779 -394.68779 -5.3630764e-09 -1.2285409e-08 -1.6474581e-08 1.2670761e-08 -394.68779 0 2036554 -394.68779 -394.68779 2.4494327e-09 2.3930156e-09 2.7586509e-09 2.1966317e-09 -394.68779 0 Loop time of 1.55128 on 1 procs for 1250 steps with 116 atoms 77.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687575683 -394.687792358 -394.687792358 Force two-norm initial, final = 0.147504 6.1898e-12 Force max component initial, final = 0.138675 3.32212e-12 Final line search alpha, max atom move = 1 3.32212e-12 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4072 | 1.4072 | 1.4072 | 0.0 | 90.71 Neigh | 0.010891 | 0.010891 | 0.010891 | 0.0 | 0.70 Comm | 0.031652 | 0.031652 | 0.031652 | 0.0 | 2.04 Output | 0.00026917 | 0.00026917 | 0.00026917 | 0.0 | 0.02 Modify | 0.0011942 | 0.0011942 | 0.0011942 | 0.0 | 0.08 Other | | 0.1001 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 2036554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036554 -394.69817 -394.69817 -81.109716 -2.1573859 -26.812802 -214.35896 -394.69817 0 2036600 -394.69883 -394.69883 9.5099292 11.569543 14.302203 2.6580412 -394.69883 0 2036700 -394.69887 -394.69887 0.53462799 0.020835158 0.3198715 1.2631773 -394.69887 0 2036800 -394.69887 -394.69887 -0.28515008 -0.19637425 -0.66971727 0.010641273 -394.69887 0 2036900 -394.69887 -394.69887 -0.1690448 -0.14508855 -0.36308028 0.0010344214 -394.69887 0 2037000 -394.69887 -394.69887 0.41345938 0.27950267 0.40650134 0.55437412 -394.69887 0 2037100 -394.69887 -394.69887 -0.063807664 -0.034569741 -0.077694184 -0.079159065 -394.69887 0 2037200 -394.69887 -394.69887 -0.034413926 0.019236898 -0.10703152 -0.015447153 -394.69887 0 2037300 -394.69887 -394.69887 -9.4274487e-05 -0.00048936407 0.0002738977 -6.7357089e-05 -394.69887 0 2037400 -394.69887 -394.69887 -1.2713992e-07 -6.1215638e-07 1.106142e-06 -8.7540539e-07 -394.69887 0 2037500 -394.69887 -394.69887 -4.5485567e-09 -1.1190635e-08 6.9778768e-09 -9.4329122e-09 -394.69887 0 2037600 -394.69887 -394.69887 -3.7773827e-09 -3.7871221e-09 -2.8384734e-09 -4.7065526e-09 -394.69887 0 2037681 -394.69887 -394.69887 -3.6073974e-09 -3.4588225e-09 -3.1126037e-09 -4.2507661e-09 -394.69887 0 Loop time of 1.97109 on 1 procs for 1127 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698173092 -394.698868722 -394.698868722 Force two-norm initial, final = 0.267599 7.74312e-12 Force max component initial, final = 0.258138 5.11919e-12 Final line search alpha, max atom move = 1 5.11919e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7189 | 1.7189 | 1.7189 | 0.0 | 87.20 Neigh | 0.044014 | 0.044014 | 0.044014 | 0.0 | 2.23 Comm | 0.046941 | 0.046941 | 0.046941 | 0.0 | 2.38 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0011749 | 0.0011749 | 0.0011749 | 0.0 | 0.06 Other | | 0.1598 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15653 ave 15653 max 15653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15653 Ave neighs/atom = 134.94 Neighbor list builds = 56 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 : 2037681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037681 -394.71664 -394.71664 -114.64484 -12.030083 -29.333295 -302.57116 -394.71664 0 2037700 -394.71783 -394.71783 -6.3572654 -5.4616951 -4.9021707 -8.7079304 -394.71783 0 2037800 -394.71806 -394.71806 12.556372 24.708832 -6.9932931 19.953579 -394.71806 0 2037900 -394.71806 -394.71806 -0.14257813 -0.14282728 -0.2523592 -0.032547908 -394.71806 0 2038000 -394.71806 -394.71806 -0.21780478 -0.35974041 0.049020213 -0.34269414 -394.71806 0 2038100 -394.71806 -394.71806 -0.00044487763 -0.034026438 0.14145946 -0.10876766 -394.71806 0 2038101 -394.71806 -394.71806 0.0023199518 0.0056143201 -0.0028380964 0.0041836318 -394.71806 0 Loop time of 0.954761 on 1 procs for 420 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.716642549 -394.718060046 -394.718060046 Force two-norm initial, final = 0.376904 4.00337e-05 Force max component initial, final = 0.364303 8.03204e-06 Final line search alpha, max atom move = 1 8.03204e-06 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75829 | 0.75829 | 0.75829 | 0.0 | 79.42 Neigh | 0.068416 | 0.068416 | 0.068416 | 0.0 | 7.17 Comm | 0.03009 | 0.03009 | 0.03009 | 0.0 | 3.15 Output | 9.7275e-05 | 9.7275e-05 | 9.7275e-05 | 0.0 | 0.01 Modify | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.05 Other | | 0.09738 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15665 ave 15665 max 15665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15665 Ave neighs/atom = 135.043 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 : 2038101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038101 -394.74538 -394.74538 -150.49776 -28.97229 -39.983611 -382.53736 -394.74538 0 2038200 -394.74767 -394.74767 18.396257 21.326264 50.550528 -16.688021 -394.74767 0 2038300 -394.74769 -394.74769 -1.0917269 -1.6335194 -0.53012322 -1.1115381 -394.74769 0 2038400 -394.74769 -394.74769 0.18731133 -0.51449244 0.6126456 0.46378084 -394.74769 0 2038500 -394.74769 -394.74769 0.014616413 0.0087301274 0.0082729752 0.026846135 -394.74769 0 2038600 -394.74769 -394.74769 0.0047647327 0.0086373045 0.0054022953 0.00025459843 -394.74769 0 2038700 -394.74769 -394.74769 0.0049024966 0.0075823596 0.01118475 -0.0040596204 -394.74769 0 2038800 -394.74769 -394.74769 0.0039939224 0.0027027473 0.0084341041 0.00084491581 -394.74769 0 2038900 -394.74769 -394.74769 2.6654058e-06 -1.0375997e-05 1.2299219e-05 6.0729952e-06 -394.74769 0 2039000 -394.74769 -394.74769 2.4866414e-06 2.0055046e-06 1.7254959e-06 3.7289237e-06 -394.74769 0 2039100 -394.74769 -394.74769 1.1150551e-08 1.134054e-08 1.380015e-08 8.3109629e-09 -394.74769 0 2039178 -394.74769 -394.74769 8.5544468e-10 1.1835359e-09 9.1287755e-10 4.6992062e-10 -394.74769 0 Loop time of 1.59247 on 1 procs for 1077 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.745376434 -394.747687696 -394.747687696 Force two-norm initial, final = 0.478069 2.51813e-12 Force max component initial, final = 0.460468 1.42413e-12 Final line search alpha, max atom move = 1 1.42413e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3506 | 1.3506 | 1.3506 | 0.0 | 84.81 Neigh | 0.067916 | 0.067916 | 0.067916 | 0.0 | 4.26 Comm | 0.029775 | 0.029775 | 0.029775 | 0.0 | 1.87 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.07 Other | | 0.1429 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 84 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 : 2039178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039178 -394.78655 -394.78655 -179.69291 -36.688342 -54.738122 -447.65227 -394.78655 0 2039200 -394.78933 -394.78933 -69.55664 -150.35205 -21.215781 -37.102094 -394.78933 0 2039300 -394.7897 -394.7897 -1.0434161 -0.22383372 -1.8879216 -1.0184928 -394.7897 0 2039400 -394.78971 -394.78971 0.45691468 1.9422134 0.71266745 -1.2841368 -394.78971 0 2039500 -394.78971 -394.78971 0.25192934 0.41366164 0.336625 0.0055013811 -394.78971 0 2039600 -394.78971 -394.78971 0.02247276 0.032765282 0.051816839 -0.017163843 -394.78971 0 2039700 -394.78971 -394.78971 0.0028960418 0.0045143093 0.00175183 0.0024219861 -394.78971 0 2039800 -394.78971 -394.78971 -0.0012264019 -0.001734408 -0.0010187172 -0.00092608058 -394.78971 0 2039900 -394.78971 -394.78971 -0.00078216319 -0.00071006375 -0.00082652182 -0.00080990398 -394.78971 0 2040000 -394.78971 -394.78971 -1.159743e-06 -8.8898853e-07 -4.6901731e-07 -2.1212231e-06 -394.78971 0 2040100 -394.78971 -394.78971 -3.7629384e-10 -5.1635178e-10 -1.7760658e-09 1.163536e-09 -394.78971 0 2040200 -394.78971 -394.78971 -6.6707597e-09 -6.7670778e-09 -7.133128e-09 -6.1120734e-09 -394.78971 0 Loop time of 1.25644 on 1 procs for 1022 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.786549494 -394.789707163 -394.789707163 Force two-norm initial, final = 0.561046 1.40747e-11 Force max component initial, final = 0.538671 8.57989e-12 Final line search alpha, max atom move = 1 8.57989e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0922 | 1.0922 | 1.0922 | 0.0 | 86.93 Neigh | 0.04072 | 0.04072 | 0.04072 | 0.0 | 3.24 Comm | 0.029985 | 0.029985 | 0.029985 | 0.0 | 2.39 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.09 Other | | 0.09226 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 2040200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040200 -394.84131 -394.84131 -190.67093 -20.210888 -66.450087 -485.3518 -394.84131 0 2040300 -394.84496 -394.84496 -6.1380102 -10.186089 -7.5174871 -0.71045449 -394.84496 0 2040400 -394.84498 -394.84498 1.289665 1.5411908 -0.42747328 2.7552773 -394.84498 0 2040500 -394.84498 -394.84498 0.067419363 -0.045268375 0.21061048 0.03691598 -394.84498 0 2040600 -394.84498 -394.84498 -0.070622213 -0.12147754 -0.020599546 -0.069789549 -394.84498 0 2040700 -394.84498 -394.84498 -0.0038234456 -0.0064686034 -0.00050583304 -0.0044959003 -394.84498 0 2040800 -394.84498 -394.84498 -0.0014227491 -0.0028654118 -0.00053876987 -0.00086406572 -394.84498 0 2040900 -394.84498 -394.84498 -0.00041075815 -0.00074805217 5.6826345e-06 -0.00048990492 -394.84498 0 2041000 -394.84498 -394.84498 1.5637019e-07 1.6480378e-07 1.4694984e-07 1.5735696e-07 -394.84498 0 2041086 -394.84498 -394.84498 1.3699059e-08 1.788611e-08 1.0447509e-08 1.2763558e-08 -394.84498 0 Loop time of 1.12242 on 1 procs for 886 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.841314995 -394.844983553 -394.844983553 Force two-norm initial, final = 0.608539 3.05083e-11 Force max component initial, final = 0.583812 2.15046e-11 Final line search alpha, max atom move = 1 2.15046e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93726 | 0.93726 | 0.93726 | 0.0 | 83.50 Neigh | 0.043394 | 0.043394 | 0.043394 | 0.0 | 3.87 Comm | 0.038202 | 0.038202 | 0.038202 | 0.0 | 3.40 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00093603 | 0.00093603 | 0.00093603 | 0.0 | 0.08 Other | | 0.1025 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 99 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 : 2041086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041086 -394.90886 -394.90886 -179.6887 28.476274 -72.245476 -495.2969 -394.90886 0 2041100 -394.91203 -394.91203 115.69251 167.24573 156.95683 22.87497 -394.91203 0 2041200 -394.91268 -394.91268 -7.3149253 -0.75378223 -23.400415 2.209421 -394.91268 0 2041300 -394.9127 -394.9127 -0.78963453 -3.2482664 -0.68667249 1.5660353 -394.9127 0 2041400 -394.9127 -394.9127 -0.15337138 -0.25355237 -0.09195973 -0.11460206 -394.9127 0 2041500 -394.9127 -394.9127 -0.095238464 -0.16059484 0.14879657 -0.27391712 -394.9127 0 2041600 -394.9127 -394.9127 0.027341512 0.076351067 -0.017967218 0.023640689 -394.9127 0 2041700 -394.9127 -394.9127 0.0059649057 0.014539514 -0.00096302727 0.0043182307 -394.9127 0 2041800 -394.9127 -394.9127 0.00038514447 0.00034073658 0.00031004584 0.00050465098 -394.9127 0 2041900 -394.9127 -394.9127 2.0333114e-08 3.1302867e-07 2.4784881e-06 -2.7305174e-06 -394.9127 0 2042000 -394.9127 -394.9127 -2.7353001e-07 -2.5300688e-07 -2.8541629e-07 -2.8216685e-07 -394.9127 0 2042086 -394.9127 -394.9127 7.9601004e-09 1.7525808e-08 -2.968025e-09 9.3225179e-09 -394.9127 0 Loop time of 1.4836 on 1 procs for 1000 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.908856167 -394.912703393 -394.912703393 Force two-norm initial, final = 0.623199 2.46839e-11 Force max component initial, final = 0.595543 2.10624e-11 Final line search alpha, max atom move = 1 2.10624e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 83.41 Neigh | 0.03208 | 0.03208 | 0.03208 | 0.0 | 2.16 Comm | 0.038796 | 0.038796 | 0.038796 | 0.0 | 2.61 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.07 Other | | 0.1741 | | | 11.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2042086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042086 -394.98653 -394.98653 -153.60592 116.98104 -78.064218 -499.73457 -394.98653 0 2042100 -394.98996 -394.98996 19.046714 -49.100992 2.139221 104.10191 -394.98996 0 2042200 -394.9906 -394.9906 -2.845785 -4.0104776 -3.229762 -1.2971153 -394.9906 0 2042300 -394.99061 -394.99061 -0.11599309 -0.4063241 0.34223806 -0.28389324 -394.99061 0 2042400 -394.99061 -394.99061 -0.012964394 -0.12869056 0.065089466 0.024707915 -394.99061 0 2042500 -394.99061 -394.99061 -0.034768653 -0.034169999 -0.016128353 -0.054007608 -394.99061 0 2042600 -394.99061 -394.99061 -0.015090723 -0.014872844 -0.028031794 -0.0023675308 -394.99061 0 2042700 -394.99061 -394.99061 -0.0036363836 0.0011105985 -0.0036291827 -0.0083905665 -394.99061 0 2042760 -394.99061 -394.99061 -0.0014821199 -0.0037703151 0.00097877969 -0.0016548244 -394.99061 0 Loop time of 1.37555 on 1 procs for 674 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.98652835 -394.990609468 -394.990609468 Force two-norm initial, final = 0.64532 6.70784e-06 Force max component initial, final = 0.600665 4.52911e-06 Final line search alpha, max atom move = 1 4.52911e-06 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1452 | 1.1452 | 1.1452 | 0.0 | 83.25 Neigh | 0.081345 | 0.081345 | 0.081345 | 0.0 | 5.91 Comm | 0.036 | 0.036 | 0.036 | 0.0 | 2.62 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.05 Other | | 0.1122 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2042760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042760 -395.07042 -395.07042 -121.62305 202.13008 -78.897756 -488.10148 -395.07042 0 2042800 -395.07401 -395.07401 -0.17545969 -16.06693 22.971076 -7.430525 -395.07401 0 2042900 -395.07419 -395.07419 1.180878 1.1309237 1.1375643 1.274146 -395.07419 0 2043000 -395.07419 -395.07419 -1.020364 -2.4877982 -1.7207835 1.1474896 -395.07419 0 2043100 -395.07419 -395.07419 -0.024255325 -0.036567591 0.0041557884 -0.040354173 -395.07419 0 2043200 -395.07419 -395.07419 0.0020528798 -0.00022853938 -0.0011779089 0.0075650878 -395.07419 0 2043300 -395.07419 -395.07419 0.0020691805 -0.0023058773 -0.00068313171 0.0091965505 -395.07419 0 2043400 -395.07419 -395.07419 0.00024512908 0.00025772069 0.00043361432 4.4052222e-05 -395.07419 0 2043500 -395.07419 -395.07419 0.00013806071 0.00011347643 0.00015709887 0.00014360681 -395.07419 0 2043600 -395.07419 -395.07419 2.5947364e-07 1.7239909e-07 7.1237322e-07 -1.0635139e-07 -395.07419 0 2043700 -395.07419 -395.07419 -5.6852453e-08 -1.1234808e-07 -5.3321327e-08 -4.887954e-09 -395.07419 0 2043765 -395.07419 -395.07419 2.4347265e-08 1.535497e-08 2.2585934e-08 3.5100892e-08 -395.07419 0 Loop time of 2.25849 on 1 procs for 1005 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.070423163 -395.074188907 -395.074188907 Force two-norm initial, final = 0.662512 5.39556e-11 Force max component initial, final = 0.586503 4.21917e-11 Final line search alpha, max atom move = 1 4.21917e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9135 | 1.9135 | 1.9135 | 0.0 | 84.73 Neigh | 0.10067 | 0.10067 | 0.10067 | 0.0 | 4.46 Comm | 0.094484 | 0.094484 | 0.094484 | 0.0 | 4.18 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.06 Other | | 0.1483 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 90 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 : 2043765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043765 -395.15307 -395.15307 -122.53084 116.85765 -57.072598 -427.37757 -395.15307 0 2043800 -395.15555 -395.15555 -19.666087 -18.308333 -9.5918322 -31.098096 -395.15555 0 2043900 -395.1557 -395.1557 -2.8886644 -10.483513 4.9597934 -3.1422741 -395.1557 0 2044000 -395.1557 -395.1557 0.35407585 1.089238 0.36715652 -0.39416696 -395.1557 0 2044100 -395.1557 -395.1557 -0.039180583 -0.088131218 0.027109861 -0.056520394 -395.1557 0 2044200 -395.1557 -395.1557 0.049097045 0.037634654 0.096085627 0.013570852 -395.1557 0 2044300 -395.1557 -395.1557 -0.0075684544 -0.0061046152 -0.00685659 -0.0097441579 -395.1557 0 2044378 -395.1557 -395.1557 -0.0057281359 0.006177266 -0.0099549652 -0.013406709 -395.1557 0 Loop time of 1.3931 on 1 procs for 613 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153067147 -395.155697413 -395.155697413 Force two-norm initial, final = 0.555877 2.2477e-05 Force max component initial, final = 0.513432 1.61102e-05 Final line search alpha, max atom move = 1 1.61102e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1568 | 1.1568 | 1.1568 | 0.0 | 83.04 Neigh | 0.051705 | 0.051705 | 0.051705 | 0.0 | 3.71 Comm | 0.049195 | 0.049195 | 0.049195 | 0.0 | 3.53 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.05 Other | | 0.1345 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 Neighbor list builds = 78 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 : 2044378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044378 -395.22754 -395.22754 -188.15977 -94.743586 -44.587314 -425.14842 -395.22754 0 2044400 -395.22988 -395.22988 62.370492 3.3019841 104.41884 79.390655 -395.22988 0 2044500 -395.23009 -395.23009 -0.81009925 -0.6533101 0.11177887 -1.8887665 -395.23009 0 2044600 -395.2301 -395.2301 -0.45200474 -0.29460292 -0.52710735 -0.53430395 -395.2301 0 2044700 -395.2301 -395.2301 -0.15846194 -0.028370463 -0.041030289 -0.40598506 -395.2301 0 2044800 -395.2301 -395.2301 0.33683004 0.43670147 0.0061209443 0.56766771 -395.2301 0 2044900 -395.2301 -395.2301 -0.06934399 -0.13776025 -0.084370467 0.01409875 -395.2301 0 2045000 -395.2301 -395.2301 0.01281337 0.0076794234 0.041705434 -0.010944747 -395.2301 0 2045100 -395.2301 -395.2301 0.0039149852 0.0045431656 -0.020925628 0.028127418 -395.2301 0 2045200 -395.2301 -395.2301 -0.0012559345 0.0009600654 -0.00057777477 -0.004150094 -395.2301 0 2045300 -395.2301 -395.2301 -0.0019015637 -0.0017332995 -0.0014638703 -0.0025075213 -395.2301 0 2045400 -395.2301 -395.2301 -5.4907128e-05 -8.4975313e-05 -0.00019140828 0.00011166221 -395.2301 0 2045499 -395.2301 -395.2301 0.0001690209 0.00023834488 0.00021677985 5.1937949e-05 -395.2301 0 Loop time of 2.08664 on 1 procs for 1121 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.227535694 -395.23010318 -395.23010318 Force two-norm initial, final = 0.54513 3.92221e-07 Force max component initial, final = 0.510662 2.86201e-07 Final line search alpha, max atom move = 1 2.86201e-07 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7149 | 1.7149 | 1.7149 | 0.0 | 82.18 Neigh | 0.093665 | 0.093665 | 0.093665 | 0.0 | 4.49 Comm | 0.034922 | 0.034922 | 0.034922 | 0.0 | 1.67 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.01 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.06 Other | | 0.2417 | | | 11.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 103 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 : 2045499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045499 -395.29275 -395.29275 -256.14835 -275.54029 -40.260938 -452.64382 -395.29275 0 2045500 -395.29286 -395.29286 73.077392 54.685857 215.93567 -51.389349 -395.29286 0 2045600 -395.29582 -395.29582 5.6848264 -0.044471717 15.939541 1.1594097 -395.29582 0 2045700 -395.29585 -395.29585 -1.0087543 -0.92352626 -0.099593675 -2.003143 -395.29585 0 2045800 -395.29585 -395.29585 0.090041323 -0.14611425 0.20328788 0.21295033 -395.29585 0 2045900 -395.29585 -395.29585 -0.44521209 -0.47434103 -0.51373889 -0.34755635 -395.29585 0 2046000 -395.29585 -395.29585 -0.0094664022 0.046686215 0.032698529 -0.10778395 -395.29585 0 2046100 -395.29585 -395.29585 0.14374432 0.010231052 0.054634244 0.36636767 -395.29585 0 2046200 -395.29585 -395.29585 0.044369112 0.075819351 -0.010918583 0.068206568 -395.29585 0 2046300 -395.29585 -395.29585 -0.026211703 -0.013503327 -0.017980978 -0.047150803 -395.29585 0 2046400 -395.29585 -395.29585 -0.0030084361 -0.013290673 0.0055752307 -0.0013098661 -395.29585 0 2046500 -395.29585 -395.29585 -0.016949891 -0.014756888 -0.003475615 -0.03261717 -395.29585 0 2046600 -395.29585 -395.29585 0.0017109655 -0.00040260852 0.0031199421 0.0024155629 -395.29585 0 2046700 -395.29585 -395.29585 0.00051444497 -0.0021901953 0.0016309296 0.0021026006 -395.29585 0 2046800 -395.29585 -395.29585 3.3301248e-05 -2.2259138e-05 7.2191049e-05 4.9971834e-05 -395.29585 0 2046900 -395.29585 -395.29585 9.6401287e-07 4.6541338e-07 1.4437188e-06 9.8290643e-07 -395.29585 0 2047000 -395.29585 -395.29585 6.2081587e-09 5.5811068e-09 6.4311032e-09 6.6122659e-09 -395.29585 0 2047043 -395.29585 -395.29585 -4.8036744e-09 -5.0017349e-09 -8.8694514e-09 -5.3983697e-10 -395.29585 0 Loop time of 2.10143 on 1 procs for 1544 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.29275372 -395.295846802 -395.295846802 Force two-norm initial, final = 0.655782 1.26408e-11 Force max component initial, final = 0.543549 1.0645e-11 Final line search alpha, max atom move = 1 1.0645e-11 Iterations, force evaluations = 1544 3088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7936 | 1.7936 | 1.7936 | 0.0 | 85.35 Neigh | 0.060046 | 0.060046 | 0.060046 | 0.0 | 2.86 Comm | 0.056107 | 0.056107 | 0.056107 | 0.0 | 2.67 Output | 0.00032067 | 0.00032067 | 0.00032067 | 0.0 | 0.02 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.07 Other | | 0.1899 | | | 9.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2047043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047043 -395.34876 -395.34876 -263.92662 -344.46703 -19.993883 -427.31894 -395.34876 0 2047100 -395.35135 -395.35135 -7.4841864 -12.904707 0.72754993 -10.275402 -395.35135 0 2047200 -395.35145 -395.35145 -0.4061385 -3.6510396 3.1617465 -0.72912235 -395.35145 0 2047300 -395.35145 -395.35145 -0.58083095 -0.55751759 -0.19397191 -0.99100333 -395.35145 0 2047400 -395.35145 -395.35145 0.090369476 -0.3942085 0.51122176 0.15409517 -395.35145 0 2047500 -395.35145 -395.35145 0.073802215 0.009173897 -0.017706041 0.22993879 -395.35145 0 2047600 -395.35145 -395.35145 -0.12911945 -0.35407757 -0.0041869187 -0.029093849 -395.35145 0 2047700 -395.35145 -395.35145 0.011207139 0.064726749 0.032312992 -0.063418323 -395.35145 0 2047800 -395.35145 -395.35145 0.0013234486 -0.0045528236 0.0028827328 0.0056404366 -395.35145 0 2047900 -395.35145 -395.35145 0.00081250088 0.0015008974 0.0014702996 -0.00053369431 -395.35145 0 2048000 -395.35145 -395.35145 0.00063473335 -0.0017869104 0.003904487 -0.0002133766 -395.35145 0 2048100 -395.35145 -395.35145 -0.00058545762 -0.00087806749 -7.0703527e-05 -0.00080760183 -395.35145 0 2048200 -395.35145 -395.35145 4.6686711e-05 2.0030303e-05 7.065262e-05 4.9377212e-05 -395.35145 0 2048300 -395.35145 -395.35145 8.4669174e-07 6.3648952e-07 9.5837604e-07 9.4520965e-07 -395.35145 0 2048360 -395.35145 -395.35145 6.9472248e-08 -3.110699e-08 7.9955121e-08 1.5956861e-07 -395.35145 0 Loop time of 2.06957 on 1 procs for 1317 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.348760864 -395.351447203 -395.351447203 Force two-norm initial, final = 0.673813 2.18118e-10 Force max component initial, final = 0.512952 1.91546e-10 Final line search alpha, max atom move = 1 1.91546e-10 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8133 | 1.8133 | 1.8133 | 0.0 | 87.62 Neigh | 0.053504 | 0.053504 | 0.053504 | 0.0 | 2.59 Comm | 0.040787 | 0.040787 | 0.040787 | 0.0 | 1.97 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0013344 | 0.0013344 | 0.0013344 | 0.0 | 0.06 Other | | 0.1603 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 2048360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048360 -395.39026 -395.39026 -192.92812 -332.37091 32.238715 -278.65218 -395.39026 0 2048400 -395.39123 -395.39123 6.2408934 6.884199 -5.9723414 17.810823 -395.39123 0 2048500 -395.39128 -395.39128 1.3166062 1.6464096 1.9468651 0.35654385 -395.39128 0 2048600 -395.39128 -395.39128 -0.015355046 -0.32608429 0.96511725 -0.6850981 -395.39128 0 2048700 -395.39128 -395.39128 0.13350664 0.23776631 0.31487005 -0.15211644 -395.39128 0 2048800 -395.39128 -395.39128 -0.032072516 0.044905489 -0.037532679 -0.10359036 -395.39128 0 2048900 -395.39128 -395.39128 -0.044572366 -0.047030689 -0.018608019 -0.06807839 -395.39128 0 2049000 -395.39128 -395.39128 0.050877645 0.05083889 0.094674189 0.0071198569 -395.39128 0 2049100 -395.39128 -395.39128 -0.011742289 -0.029526126 0.010938782 -0.016639523 -395.39128 0 2049200 -395.39128 -395.39128 -4.2325401e-05 -2.7711244e-05 -7.1581859e-05 -2.7683098e-05 -395.39128 0 2049300 -395.39128 -395.39128 4.3386812e-06 5.7986389e-06 4.4878555e-06 2.7295493e-06 -395.39128 0 2049348 -395.39128 -395.39128 -2.4306612e-06 -3.4919039e-06 -8.856453e-07 -2.9144345e-06 -395.39128 0 Loop time of 1.27599 on 1 procs for 988 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.390260272 -395.391281048 -395.391281048 Force two-norm initial, final = 0.528749 5.73612e-09 Force max component initial, final = 0.398837 4.19054e-09 Final line search alpha, max atom move = 1 4.19054e-09 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0856 | 1.0856 | 1.0856 | 0.0 | 85.08 Neigh | 0.041158 | 0.041158 | 0.041158 | 0.0 | 3.23 Comm | 0.025654 | 0.025654 | 0.025654 | 0.0 | 2.01 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.02 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.07 Other | | 0.1224 | | | 9.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2049348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049348 -395.41005 -395.41005 -70.410769 -222.37258 80.857036 -69.716759 -395.41005 0 2049400 -395.41018 -395.41018 6.9531879 13.300475 -1.0578387 8.6169276 -395.41018 0 2049500 -395.41018 -395.41018 0.059126616 -0.27248296 0.2234744 0.22638841 -395.41018 0 2049600 -395.41018 -395.41018 0.12810883 0.17132813 0.68818507 -0.47518671 -395.41018 0 2049700 -395.41018 -395.41018 0.0026966344 -0.027772269 0.13149912 -0.095636949 -395.41018 0 2049748 -395.41018 -395.41018 0.063658979 0.058284928 0.092633068 0.04005894 -395.41018 0 Loop time of 0.648008 on 1 procs for 400 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.410053942 -395.410183944 -395.410183944 Force two-norm initial, final = 0.296864 0.00015307 Force max component initial, final = 0.266775 0.000111094 Final line search alpha, max atom move = 1 0.000111094 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60393 | 0.60393 | 0.60393 | 0.0 | 93.20 Neigh | 0.0051112 | 0.0051112 | 0.0051112 | 0.0 | 0.79 Comm | 0.0097368 | 0.0097368 | 0.0097368 | 0.0 | 1.50 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.06 Other | | 0.02876 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 2049748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049748 -395.40736 -395.40736 69.968221 -40.961932 126.78957 124.07703 -395.40736 0 2049800 -395.40764 -395.40764 -1.305723 -3.3801036 9.5938956 -10.130961 -395.40764 0 2049900 -395.40765 -395.40765 0.82207726 -0.21935507 0.5090742 2.1765126 -395.40765 0 2050000 -395.40765 -395.40765 -1.0822504 -0.5519273 -1.1300868 -1.5647372 -395.40765 0 2050100 -395.40766 -395.40766 0.0068284533 -0.0017130536 -0.0016161667 0.02381458 -395.40766 0 2050200 -395.40766 -395.40766 -0.00054324843 -6.6949215e-05 -0.00033784386 -0.0012249522 -395.40766 0 2050300 -395.40766 -395.40766 -2.0965237e-05 1.5794292e-05 -6.5322089e-05 -1.3367914e-05 -395.40766 0 2050400 -395.40766 -395.40766 -8.8954483e-09 -5.386173e-08 -1.5376242e-08 4.2551627e-08 -395.40766 0 2050500 -395.40766 -395.40766 -4.37141e-10 -7.177979e-10 2.5389724e-10 -8.4752232e-10 -395.40766 0 2050600 -395.40766 -395.40766 -5.9224512e-09 -7.8958828e-09 -4.7072203e-09 -5.1642507e-09 -395.40766 0 2050631 -395.40766 -395.40766 8.2014277e-10 2.0636959e-09 -3.7515831e-10 7.7189073e-10 -395.40766 0 Loop time of 1.19602 on 1 procs for 883 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.407358144 -395.407655074 -395.407655074 Force two-norm initial, final = 0.225282 3.0293e-12 Force max component initial, final = 0.152092 2.47609e-12 Final line search alpha, max atom move = 1 2.47609e-12 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0524 | 1.0524 | 1.0524 | 0.0 | 87.99 Neigh | 0.014304 | 0.014304 | 0.014304 | 0.0 | 1.20 Comm | 0.037146 | 0.037146 | 0.037146 | 0.0 | 3.11 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.07 Other | | 0.09111 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15650 ave 15650 max 15650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15650 Ave neighs/atom = 134.914 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2050631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050631 -395.43991 -395.43991 -184.48218 -97.61458 -207.88965 -247.9423 -395.43991 0 2050700 -395.44055 -395.44055 -7.2841182 -6.4603362 -5.9169662 -9.475052 -395.44055 0 2050800 -395.44057 -395.44057 -0.76414558 -0.70076635 -0.86868413 -0.72298626 -395.44057 0 2050900 -395.44057 -395.44057 -0.013869708 0.067894682 0.034680161 -0.14418397 -395.44057 0 2051000 -395.44057 -395.44057 0.38689321 0.34630935 0.44845394 0.36591635 -395.44057 0 2051100 -395.44057 -395.44057 0.0059556564 0.0056170886 0.005641593 0.0066082876 -395.44057 0 2051200 -395.44057 -395.44057 -0.00016640207 -0.00029538991 -0.00020107902 -2.7372882e-06 -395.44057 0 2051300 -395.44057 -395.44057 -1.5583568e-05 -7.2298884e-05 -9.5998563e-06 3.5148036e-05 -395.44057 0 2051317 -395.44057 -395.44057 -2.0293699e-05 -2.4686238e-05 -2.1725714e-05 -1.4469146e-05 -395.44057 0 Loop time of 1.27811 on 1 procs for 686 steps with 116 atoms 59.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.439910363 -395.440569039 -395.440569039 Force two-norm initial, final = 0.412052 5.40446e-08 Force max component initial, final = 0.297446 2.9607e-08 Final line search alpha, max atom move = 1 2.9607e-08 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 85.29 Neigh | 0.072519 | 0.072519 | 0.072519 | 0.0 | 5.67 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 1.69 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00078988 | 0.00078988 | 0.00078988 | 0.0 | 0.06 Other | | 0.09291 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 2051317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051317 -395.41794 -395.41794 159.57666 87.743529 163.91156 227.07491 -395.41794 0 2051400 -395.41853 -395.41853 -1.1716502 3.8798074 -4.6145641 -2.780194 -395.41853 0 2051500 -395.41853 -395.41853 -0.027781254 -0.10278241 -0.058157136 0.07759578 -395.41853 0 2051600 -395.41853 -395.41853 -0.14363793 -0.17603834 -0.30374885 0.048873403 -395.41853 0 2051631 -395.41853 -395.41853 -0.0073984765 -0.0053012592 0.010047913 -0.026942083 -395.41853 0 Loop time of 0.698779 on 1 procs for 314 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.417938845 -395.418534077 -395.418534077 Force two-norm initial, final = 0.359931 3.82935e-05 Force max component initial, final = 0.272352 3.23157e-05 Final line search alpha, max atom move = 1 3.23157e-05 Iterations, force evaluations = 314 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55872 | 0.55872 | 0.55872 | 0.0 | 79.96 Neigh | 0.01909 | 0.01909 | 0.01909 | 0.0 | 2.73 Comm | 0.010166 | 0.010166 | 0.010166 | 0.0 | 1.45 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.01 Modify | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.05 Other | | 0.1104 | | | 15.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 2051631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051631 -395.37566 -395.37566 206.09153 135.68368 186.93282 295.65808 -395.37566 0 2051700 -395.3765 -395.3765 -0.84804629 4.0562246 -0.32433925 -6.2760242 -395.3765 0 2051800 -395.37652 -395.37652 0.48067745 1.0733687 0.20218608 0.16647755 -395.37652 0 2051900 -395.37652 -395.37652 0.86414746 0.042849302 1.9742925 0.57530053 -395.37652 0 2052000 -395.37652 -395.37652 0.23048208 -0.22225307 0.68690433 0.22679499 -395.37652 0 2052100 -395.37652 -395.37652 0.81522753 0.77607772 0.91058558 0.7590193 -395.37652 0 2052200 -395.37652 -395.37652 -0.091681077 -0.10439115 -0.085003397 -0.085648685 -395.37652 0 2052292 -395.37652 -395.37652 0.012459222 0.0073845965 0.016075061 0.013918009 -395.37652 0 Loop time of 1.15392 on 1 procs for 661 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.375659901 -395.376521162 -395.376521162 Force two-norm initial, final = 0.458381 2.76964e-05 Force max component initial, final = 0.354674 1.92871e-05 Final line search alpha, max atom move = 1 1.92871e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95144 | 0.95144 | 0.95144 | 0.0 | 82.45 Neigh | 0.054834 | 0.054834 | 0.054834 | 0.0 | 4.75 Comm | 0.061662 | 0.061662 | 0.061662 | 0.0 | 5.34 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.06 Other | | 0.08512 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 66 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 : 2052292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052292 -395.31861 -395.31861 235.07343 151.91356 186.47654 366.8302 -395.31861 0 2052300 -395.31958 -395.31958 27.682245 29.633161 29.058932 24.354641 -395.31958 0 2052400 -395.32 -395.32 -3.8299142 0.30797956 -6.1318531 -5.6658691 -395.32 0 2052500 -395.32 -395.32 0.92264987 -0.33385896 1.4677529 1.6340556 -395.32 0 2052600 -395.32 -395.32 0.34776803 -0.058935437 0.25469523 0.84754429 -395.32 0 2052700 -395.32 -395.32 0.33871117 0.28113951 0.25984808 0.47514591 -395.32 0 2052800 -395.32 -395.32 -0.13517142 -0.28924057 -0.034064517 -0.08220919 -395.32 0 2052900 -395.32 -395.32 0.00029181745 0.14441908 -0.014226451 -0.12931717 -395.32 0 2053000 -395.32 -395.32 0.040479178 0.067846476 0.094179959 -0.040588901 -395.32 0 2053100 -395.32 -395.32 0.017679782 0.0099794047 0.02427971 0.01878023 -395.32 0 2053200 -395.32 -395.32 0.0028273374 0.0032804172 0.0016372204 0.0035643745 -395.32 0 2053246 -395.32 -395.32 0.0033959117 0.0087488891 0.0039272643 -0.0024884181 -395.32 0 Loop time of 1.17177 on 1 procs for 954 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.318613482 -395.320004485 -395.320004485 Force two-norm initial, final = 0.536785 1.24038e-05 Force max component initial, final = 0.440156 1.05004e-05 Final line search alpha, max atom move = 1 1.05004e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98819 | 0.98819 | 0.98819 | 0.0 | 84.33 Neigh | 0.035547 | 0.035547 | 0.035547 | 0.0 | 3.03 Comm | 0.02804 | 0.02804 | 0.02804 | 0.0 | 2.39 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.02 Modify | 0.0010581 | 0.0010581 | 0.0010581 | 0.0 | 0.09 Other | | 0.1187 | | | 10.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 76 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 : 2053246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053246 -395.25801 -395.25801 259.28264 174.57233 172.16938 431.10621 -395.25801 0 2053300 -395.26002 -395.26002 -9.306476 1.9413798 -5.3518916 -24.508916 -395.26002 0 2053400 -395.2601 -395.2601 0.60656194 0.96815835 1.6936126 -0.84208516 -395.2601 0 2053500 -395.2601 -395.2601 -1.5257039 -1.563518 -1.5741626 -1.439431 -395.2601 0 2053600 -395.2601 -395.2601 -0.36638991 -0.19773825 -0.26896374 -0.63246774 -395.2601 0 2053700 -395.2601 -395.2601 0.020327376 0.016023079 -0.043247896 0.088206945 -395.2601 0 2053769 -395.2601 -395.2601 -0.0015482038 -0.0015639686 0.0025272602 -0.005607903 -395.2601 0 Loop time of 1.00133 on 1 procs for 523 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.258013616 -395.260104899 -395.260104899 Force two-norm initial, final = 0.608566 1.72789e-05 Force max component initial, final = 0.517428 6.73097e-06 Final line search alpha, max atom move = 1 6.73097e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8259 | 0.8259 | 0.8259 | 0.0 | 82.48 Neigh | 0.047405 | 0.047405 | 0.047405 | 0.0 | 4.73 Comm | 0.051624 | 0.051624 | 0.051624 | 0.0 | 5.16 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.06 Other | | 0.07572 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2053769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053769 -395.20278 -395.20278 202.55185 109.99466 156.49042 341.17047 -395.20278 0 2053800 -395.20393 -395.20393 -7.1661609 -3.3029946 -7.7140135 -10.481475 -395.20393 0 2053900 -395.20403 -395.20403 -0.63820727 0.067009851 0.06208225 -2.0437139 -395.20403 0 2054000 -395.20403 -395.20403 -0.09640307 -0.10923326 -0.21091612 0.030940178 -395.20403 0 2054100 -395.20403 -395.20403 0.009601243 -0.017440294 -0.051609293 0.097853316 -395.20403 0 2054200 -395.20403 -395.20403 -0.00064662974 -0.0002525713 -0.0014942744 -0.00019304355 -395.20403 0 2054300 -395.20403 -395.20403 -0.0004100993 -0.00031881041 -0.00047681348 -0.00043467401 -395.20403 0 2054370 -395.20403 -395.20403 -1.1071496e-06 -1.6155074e-06 -2.0105381e-06 3.0459653e-07 -395.20403 0 Loop time of 0.584004 on 1 procs for 601 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 = -395.202778032 -395.204032864 -395.204032864 Force two-norm initial, final = 0.479355 6.5721e-09 Force max component initial, final = 0.409622 2.4146e-09 Final line search alpha, max atom move = 1 2.4146e-09 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49289 | 0.49289 | 0.49289 | 0.0 | 84.40 Neigh | 0.027596 | 0.027596 | 0.027596 | 0.0 | 4.73 Comm | 0.016162 | 0.016162 | 0.016162 | 0.0 | 2.77 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Modify | 0.00055552 | 0.00055552 | 0.00055552 | 0.0 | 0.10 Other | | 0.04665 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 2054370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054370 -395.15358 -395.15358 147.81981 50.935497 138.28622 254.23772 -395.15358 0 2054400 -395.15416 -395.15416 -6.2342039 -21.625379 14.887613 -11.964847 -395.15416 0 2054500 -395.15422 -395.15422 -5.9882391 -7.4310783 -0.91877676 -9.6148621 -395.15422 0 2054600 -395.15423 -395.15423 1.0712584 1.471354 0.83009464 0.91232638 -395.15423 0 2054602 -395.15423 -395.15423 0.073737158 -0.014738072 0.14413946 0.091810087 -395.15423 0 Loop time of 0.224032 on 1 procs for 232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153580804 -395.154226039 -395.154226039 Force two-norm initial, final = 0.358806 0.000251693 Force max component initial, final = 0.305329 0.000173137 Final line search alpha, max atom move = 1 0.000173137 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18258 | 0.18258 | 0.18258 | 0.0 | 81.50 Neigh | 0.018119 | 0.018119 | 0.018119 | 0.0 | 8.09 Comm | 0.0066035 | 0.0066035 | 0.0066035 | 0.0 | 2.95 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.02 Modify | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.08 Other | | 0.01649 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 2054602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054602 -395.11439 -395.11439 102.78332 18.356153 95.158272 194.83555 -395.11439 0 2054700 -395.11472 -395.11472 0.81924432 1.2508935 -0.32281312 1.5296526 -395.11472 0 2054800 -395.11472 -395.11472 0.22020543 0.069961351 0.38944025 0.2012147 -395.11472 0 2054900 -395.11472 -395.11472 -0.047371788 -0.050892934 -0.058317817 -0.032904612 -395.11472 0 2055000 -395.11472 -395.11472 0.082104258 0.043134789 0.11975805 0.083419935 -395.11472 0 2055100 -395.11472 -395.11472 -0.013941124 -0.013942223 -0.013334167 -0.014546983 -395.11472 0 2055200 -395.11472 -395.11472 0.005768973 0.0056684143 0.0063489389 0.0052895657 -395.11472 0 2055300 -395.11472 -395.11472 -0.0003572778 -0.00033706248 -0.00041179625 -0.00032297467 -395.11472 0 2055400 -395.11472 -395.11472 -4.1932747e-08 -3.2613286e-07 -1.5170613e-07 3.5204075e-07 -395.11472 0 2055465 -395.11472 -395.11472 1.8474794e-07 2.062237e-07 1.4200868e-07 2.0601144e-07 -395.11472 0 Loop time of 1.20606 on 1 procs for 863 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114387337 -395.114724498 -395.114724498 Force two-norm initial, final = 0.264787 3.90412e-10 Force max component initial, final = 0.234038 2.47763e-10 Final line search alpha, max atom move = 1 2.47763e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0548 | 1.0548 | 1.0548 | 0.0 | 87.46 Neigh | 0.045467 | 0.045467 | 0.045467 | 0.0 | 3.77 Comm | 0.023779 | 0.023779 | 0.023779 | 0.0 | 1.97 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00099134 | 0.00099134 | 0.00099134 | 0.0 | 0.08 Other | | 0.08086 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 114 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 : 2055465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055465 -395.08923 -395.08923 51.99135 -5.1694248 26.624285 134.51919 -395.08923 0 2055500 -395.08934 -395.08934 4.1508597 1.9580687 4.9558247 5.5386855 -395.08934 0 2055600 -395.08935 -395.08935 -0.71293271 -1.7222425 -0.17275795 -0.24379768 -395.08935 0 2055700 -395.08936 -395.08936 1.7813004 2.7806712 -0.11079886 2.6740288 -395.08936 0 2055800 -395.08936 -395.08936 -0.036856714 -0.13115045 -0.058585145 0.079165455 -395.08936 0 2055900 -395.08936 -395.08936 -0.024826856 -0.010228568 -0.051915188 -0.012336812 -395.08936 0 2056000 -395.08936 -395.08936 -0.0054628938 -0.016601386 0.017940016 -0.017727311 -395.08936 0 2056100 -395.08936 -395.08936 0.00011131795 -0.0037801947 0.0062444804 -0.0021303318 -395.08936 0 2056200 -395.08936 -395.08936 -3.7891994e-06 1.1901979e-05 -7.1304323e-06 -1.6139145e-05 -395.08936 0 2056300 -395.08936 -395.08936 -1.7490264e-07 -7.6738604e-07 1.2553556e-08 2.3012457e-07 -395.08936 0 2056400 -395.08936 -395.08936 -8.6640973e-09 -4.297306e-09 -1.333573e-08 -8.3592556e-09 -395.08936 0 2056469 -395.08936 -395.08936 4.5717546e-10 -6.10463e-09 2.7403523e-09 4.7358041e-09 -395.08936 0 Loop time of 1.33733 on 1 procs for 1004 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.089233069 -395.089357568 -395.089357568 Force two-norm initial, final = 0.166145 9.98709e-12 Force max component initial, final = 0.16161 7.33489e-12 Final line search alpha, max atom move = 1 7.33489e-12 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1331 | 1.1331 | 1.1331 | 0.0 | 84.72 Neigh | 0.036367 | 0.036367 | 0.036367 | 0.0 | 2.72 Comm | 0.038764 | 0.038764 | 0.038764 | 0.0 | 2.90 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.08 Other | | 0.1279 | | | 9.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 46 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 : 2056469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056469 -395.07989 -395.07989 -2.8302113 -28.245783 -48.06985 67.824999 -395.07989 0 2056500 -395.07992 -395.07992 -0.5877394 -1.3827208 -0.035040048 -0.34545732 -395.07992 0 2056600 -395.07993 -395.07993 0.18004664 -0.13029486 0.12700648 0.54342831 -395.07993 0 2056700 -395.07993 -395.07993 0.45437162 0.42946974 0.56616832 0.36747681 -395.07993 0 2056800 -395.07993 -395.07993 -0.1562443 -0.020127969 -0.10210061 -0.34650431 -395.07993 0 2056900 -395.07993 -395.07993 -0.017383037 -0.077006289 -0.001625744 0.026482923 -395.07993 0 2057000 -395.07993 -395.07993 0.0064959704 0.010756293 0.0088052527 -7.3634945e-05 -395.07993 0 2057100 -395.07993 -395.07993 -0.00076258239 0.00056626817 0.0011502338 -0.0040042492 -395.07993 0 2057121 -395.07993 -395.07993 0.00061428416 0.004147083 0.0014337757 -0.0037380062 -395.07993 0 Loop time of 0.752084 on 1 procs for 652 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.079887844 -395.079927912 -395.079927912 Force two-norm initial, final = 0.106684 7.22584e-06 Force max component initial, final = 0.0814911 4.98283e-06 Final line search alpha, max atom move = 1 4.98283e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66716 | 0.66716 | 0.66716 | 0.0 | 88.71 Neigh | 0.0062449 | 0.0062449 | 0.0062449 | 0.0 | 0.83 Comm | 0.016378 | 0.016378 | 0.016378 | 0.0 | 2.18 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.02 Modify | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.08 Other | | 0.06155 | | | 8.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 2057121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057121 -395.08558 -395.08558 -57.387296 -57.855124 -105.90525 -8.4015109 -395.08558 0 2057200 -395.08571 -395.08571 0.22977014 0.44121595 0.015384957 0.2327095 -395.08571 0 2057300 -395.08571 -395.08571 -0.19283197 -0.061222789 -0.1828397 -0.33443341 -395.08571 0 2057400 -395.08571 -395.08571 -0.04602864 -0.04965006 0.020136474 -0.10857233 -395.08571 0 2057500 -395.08571 -395.08571 0.041627247 0.0011444034 0.01845481 0.10528253 -395.08571 0 2057600 -395.08571 -395.08571 0.0023687013 0.0039189409 0.0030485054 0.00013865764 -395.08571 0 2057700 -395.08571 -395.08571 0.00018979617 0.00018972445 0.00030760087 7.2063181e-05 -395.08571 0 2057800 -395.08571 -395.08571 0.00015958355 6.1496335e-05 0.00034866358 6.8590728e-05 -395.08571 0 2057900 -395.08571 -395.08571 -3.7674633e-07 -1.7264911e-06 1.5326892e-06 -9.3643708e-07 -395.08571 0 2057923 -395.08571 -395.08571 -3.4507202e-07 -4.1361585e-07 -4.4540941e-07 -1.7619081e-07 -395.08571 0 Loop time of 1.07456 on 1 procs for 802 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.08558462 -395.085709671 -395.085709671 Force two-norm initial, final = 0.149834 7.74678e-10 Force max component initial, final = 0.127244 5.35151e-10 Final line search alpha, max atom move = 1 5.35151e-10 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94899 | 0.94899 | 0.94899 | 0.0 | 88.31 Neigh | 0.0067179 | 0.0067179 | 0.0067179 | 0.0 | 0.63 Comm | 0.019927 | 0.019927 | 0.019927 | 0.0 | 1.85 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00077271 | 0.00077271 | 0.00077271 | 0.0 | 0.07 Other | | 0.098 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 2057923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057923 -395.10377 -395.10377 -110.64116 -98.054042 -136.1843 -97.685129 -395.10377 0 2058000 -395.10418 -395.10418 -2.7401583 -1.2693616 -4.592389 -2.3587243 -395.10418 0 2058100 -395.10418 -395.10418 0.58983508 0.95390468 0.092598821 0.72300173 -395.10418 0 2058200 -395.10418 -395.10418 0.36862172 0.091968946 0.34301887 0.67087733 -395.10418 0 2058300 -395.10418 -395.10418 -0.011649667 0.10773262 0.00093040086 -0.14361202 -395.10418 0 2058400 -395.10418 -395.10418 -0.07064421 -0.23941698 -0.061359039 0.088843387 -395.10418 0 2058500 -395.10418 -395.10418 0.0015952072 0.0014630375 -0.0059423015 0.0092648855 -395.10418 0 2058600 -395.10418 -395.10418 0.002412973 0.0064506366 -0.010573137 0.011361419 -395.10418 0 2058700 -395.10418 -395.10418 -5.8009448e-05 8.6616569e-05 -0.0016137901 0.0013531452 -395.10418 0 2058800 -395.10418 -395.10418 2.1743188e-06 1.8621436e-05 -6.1029543e-06 -5.9955254e-06 -395.10418 0 2058900 -395.10418 -395.10418 -1.4474955e-07 -1.4058088e-07 -2.9022183e-07 -3.4459217e-09 -395.10418 0 2059000 -395.10418 -395.10418 -9.4049431e-09 4.3584534e-09 -1.0279781e-08 -2.2293501e-08 -395.10418 0 2059100 -395.10418 -395.10418 2.8430985e-09 2.089996e-09 4.5398763e-09 1.8994233e-09 -395.10418 0 2059121 -395.10418 -395.10418 -2.2167819e-10 5.1662377e-11 -5.1094097e-10 -2.0575597e-10 -395.10418 0 Loop time of 2.33312 on 1 procs for 1198 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103772171 -395.104182812 -395.104182812 Force two-norm initial, final = 0.240908 1.05916e-12 Force max component initial, final = 0.163608 6.13754e-13 Final line search alpha, max atom move = 1 6.13754e-13 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0175 | 2.0175 | 2.0175 | 0.0 | 86.47 Neigh | 0.02814 | 0.02814 | 0.02814 | 0.0 | 1.21 Comm | 0.04332 | 0.04332 | 0.04332 | 0.0 | 1.86 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.05 Other | | 0.2427 | | | 10.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 2059121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059121 -395.13159 -395.13159 -184.49094 -168.06531 -160.97969 -224.42781 -395.13159 0 2059200 -395.1328 -395.1328 0.27202303 -0.18001236 -2.6961406 3.6922221 -395.1328 0 2059300 -395.13281 -395.13281 0.39781068 0.66454067 -0.9678428 1.4967342 -395.13281 0 2059400 -395.13281 -395.13281 0.41112756 -0.46898908 1.0516032 0.65076859 -395.13281 0 2059500 -395.13281 -395.13281 0.3186127 0.18668058 0.26931878 0.49983876 -395.13281 0 2059600 -395.13281 -395.13281 0.21366411 -0.16114086 0.25505695 0.54707622 -395.13281 0 2059700 -395.13281 -395.13281 0.11879125 0.071524984 0.37848508 -0.093636307 -395.13281 0 2059800 -395.13281 -395.13281 0.0075650851 0.00017876697 0.017479425 0.005037063 -395.13281 0 2059900 -395.13281 -395.13281 0.0071717284 0.0011973419 0.0060476319 0.014270211 -395.13281 0 2060000 -395.13281 -395.13281 0.0013934122 -0.0016668009 0.002997021 0.0028500166 -395.13281 0 2060100 -395.13281 -395.13281 0.0069871571 0.0065125798 0.012635991 0.001812901 -395.13281 0 2060200 -395.13281 -395.13281 -0.00015944131 -0.0033281337 0.0009827266 0.0018670832 -395.13281 0 2060300 -395.13281 -395.13281 -0.0002179568 -0.00013239925 -0.00024943847 -0.00027203268 -395.13281 0 2060321 -395.13281 -395.13281 0.00017242961 1.9806391e-05 0.00032705506 0.00017042739 -395.13281 0 Loop time of 1.81628 on 1 procs for 1200 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131589452 -395.132808749 -395.132808749 Force two-norm initial, final = 0.399991 4.44871e-07 Force max component initial, final = 0.269573 3.92718e-07 Final line search alpha, max atom move = 1 3.92718e-07 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5161 | 1.5161 | 1.5161 | 0.0 | 83.48 Neigh | 0.080796 | 0.080796 | 0.080796 | 0.0 | 4.45 Comm | 0.048291 | 0.048291 | 0.048291 | 0.0 | 2.66 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0013156 | 0.0013156 | 0.0013156 | 0.0 | 0.07 Other | | 0.1695 | | | 9.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 80 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 : 2060321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060321 -395.16745 -395.16745 -238.15073 -209.33154 -187.82401 -317.29663 -395.16745 0 2060400 -395.16924 -395.16924 11.283177 18.242385 -17.5706 33.177745 -395.16924 0 2060500 -395.16926 -395.16926 0.7279426 -0.87836746 2.3237315 0.73846377 -395.16926 0 2060600 -395.16927 -395.16927 -0.1541024 -0.58123614 0.059586088 0.059342858 -395.16927 0 2060700 -395.16927 -395.16927 -0.15770442 -0.034555418 -0.19379875 -0.24475907 -395.16927 0 2060800 -395.16927 -395.16927 -0.002513354 0.015437041 -0.0095462538 -0.013430849 -395.16927 0 2060900 -395.16927 -395.16927 -0.0031012342 -0.0051423792 -0.0010740359 -0.0030872875 -395.16927 0 2061000 -395.16927 -395.16927 -0.00019692632 -0.00033412113 -0.00018582289 -7.083495e-05 -395.16927 0 2061100 -395.16927 -395.16927 -1.9574126e-06 -1.6370156e-05 4.7220122e-05 -3.6722204e-05 -395.16927 0 2061200 -395.16927 -395.16927 -1.2017051e-06 -9.90774e-07 -1.0874309e-06 -1.5269105e-06 -395.16927 0 2061300 -395.16927 -395.16927 -2.5416476e-09 6.2190693e-09 4.2652107e-09 -1.8109223e-08 -395.16927 0 2061400 -395.16927 -395.16927 -3.5486634e-09 1.673234e-08 -4.9727574e-09 -2.2405573e-08 -395.16927 0 2061500 -395.16927 -395.16927 1.8961061e-10 -1.0777893e-09 4.8877255e-10 1.1578486e-09 -395.16927 0 2061517 -395.16927 -395.16927 -1.5839571e-09 1.2793041e-09 -1.1602997e-09 -4.8708757e-09 -395.16927 0 Loop time of 2.0026 on 1 procs for 1196 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.167452554 -395.169265348 -395.169265348 Force two-norm initial, final = 0.523115 6.34738e-12 Force max component initial, final = 0.381005 5.84817e-12 Final line search alpha, max atom move = 1 5.84817e-12 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6756 | 1.6756 | 1.6756 | 0.0 | 83.67 Neigh | 0.071717 | 0.071717 | 0.071717 | 0.0 | 3.58 Comm | 0.093873 | 0.093873 | 0.093873 | 0.0 | 4.69 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0012934 | 0.0012934 | 0.0012934 | 0.0 | 0.06 Other | | 0.1598 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 2061517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061517 -395.20319 -395.20319 -198.42701 -143.83276 -203.41086 -248.03739 -395.20319 0 2061600 -395.20413 -395.20413 0.90160087 0.98575569 0.12363447 1.5954125 -395.20413 0 2061700 -395.20414 -395.20414 -2.9775272 -2.9594066 -0.5475948 -5.4255801 -395.20414 0 2061800 -395.20414 -395.20414 -0.9626056 -0.14195376 -1.1812833 -1.5645797 -395.20414 0 2061900 -395.20414 -395.20414 0.3369902 0.59594616 0.021609994 0.39341444 -395.20414 0 2062000 -395.20414 -395.20414 0.054581454 0.044428183 0.093046095 0.026270083 -395.20414 0 2062100 -395.20414 -395.20414 0.049282635 0.040444367 0.083937483 0.023466054 -395.20414 0 2062200 -395.20414 -395.20414 0.2225351 0.11960988 0.23549529 0.31250015 -395.20414 0 2062294 -395.20414 -395.20414 -0.0097024756 -0.0069126665 -0.012511005 -0.0096837549 -395.20414 0 Loop time of 1.62372 on 1 procs for 777 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.203186955 -395.204139848 -395.204139848 Force two-norm initial, final = 0.431721 2.75033e-05 Force max component initial, final = 0.297733 1.50149e-05 Final line search alpha, max atom move = 1 1.50149e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4386 | 1.4386 | 1.4386 | 0.0 | 88.60 Neigh | 0.042545 | 0.042545 | 0.042545 | 0.0 | 2.62 Comm | 0.026502 | 0.026502 | 0.026502 | 0.0 | 1.63 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.05 Other | | 0.1151 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2062294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062294 -395.22735 -395.22735 -157.87839 -84.416768 -195.18771 -194.03069 -395.22735 0 2062300 -395.22776 -395.22776 43.433471 47.422251 69.248317 13.629845 -395.22776 0 2062400 -395.22792 -395.22792 1.6211848 1.6619431 1.4784637 1.7231474 -395.22792 0 2062500 -395.22792 -395.22792 -0.49834191 -0.47640336 -0.85451853 -0.16410383 -395.22792 0 2062600 -395.22792 -395.22792 -0.089333215 0.081886628 -0.021909942 -0.32797633 -395.22792 0 2062700 -395.22792 -395.22792 0.0090054722 0.024974025 0.0035344367 -0.0014920453 -395.22792 0 2062800 -395.22792 -395.22792 0.085986549 0.037796325 0.10930776 0.11085556 -395.22792 0 2062900 -395.22792 -395.22792 0.013116876 0.024811945 -0.003290061 0.017828744 -395.22792 0 2063000 -395.22792 -395.22792 -0.0017669492 -0.0055876653 0.0038937438 -0.0036069262 -395.22792 0 2063100 -395.22792 -395.22792 0.0031608074 0.0032501119 0.0037931337 0.0024391767 -395.22792 0 2063200 -395.22792 -395.22792 5.8674976e-05 6.3128488e-05 7.4337334e-05 3.8559108e-05 -395.22792 0 2063300 -395.22792 -395.22792 3.4563064e-08 1.6605415e-07 -1.1766368e-07 5.5298716e-08 -395.22792 0 2063400 -395.22792 -395.22792 2.5178453e-07 5.2792293e-07 1.1645215e-07 1.1097852e-07 -395.22792 0 2063500 -395.22792 -395.22792 1.1956574e-12 -1.8796799e-10 7.1755297e-10 -5.2599801e-10 -395.22792 0 2063587 -395.22792 -395.22792 -2.9240599e-10 -3.172659e-10 -8.7710152e-11 -4.7224191e-10 -395.22792 0 Loop time of 2.08014 on 1 procs for 1293 steps with 116 atoms 61.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.227352362 -395.227918474 -395.227918474 Force two-norm initial, final = 0.352316 1.18625e-12 Force max component initial, final = 0.234231 5.66651e-13 Final line search alpha, max atom move = 1 5.66651e-13 Iterations, force evaluations = 1293 2586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8212 | 1.8212 | 1.8212 | 0.0 | 87.55 Neigh | 0.033149 | 0.033149 | 0.033149 | 0.0 | 1.59 Comm | 0.0464 | 0.0464 | 0.0464 | 0.0 | 2.23 Output | 0.00025868 | 0.00025868 | 0.00025868 | 0.0 | 0.01 Modify | 0.0013201 | 0.0013201 | 0.0013201 | 0.0 | 0.06 Other | | 0.1778 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 2063587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063587 -395.23697 -395.23697 -94.334863 14.941947 -158.54193 -139.40461 -395.23697 0 2063600 -395.23723 -395.23723 -15.964255 -14.624494 -23.606157 -9.6621143 -395.23723 0 2063700 -395.23728 -395.23728 1.387001 0.58444305 2.2744256 1.3021345 -395.23728 0 2063800 -395.23729 -395.23729 0.50814469 0.43798088 0.54068302 0.54577016 -395.23729 0 2063900 -395.23729 -395.23729 -0.062010658 0.013288172 -0.41544752 0.21612738 -395.23729 0 2064000 -395.23729 -395.23729 0.021361837 0.017097432 0.055186253 -0.0081981747 -395.23729 0 2064100 -395.23729 -395.23729 -0.0033550188 -0.0020992714 -0.0036644118 -0.0043013733 -395.23729 0 2064145 -395.23729 -395.23729 0.00034621108 -0.0054941535 0.015773032 -0.0092402457 -395.23729 0 Loop time of 1.02273 on 1 procs for 558 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.236966524 -395.237285492 -395.237285492 Force two-norm initial, final = 0.258747 2.33742e-05 Force max component initial, final = 0.190214 1.89243e-05 Final line search alpha, max atom move = 1 1.89243e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92964 | 0.92964 | 0.92964 | 0.0 | 90.90 Neigh | 0.016596 | 0.016596 | 0.016596 | 0.0 | 1.62 Comm | 0.016059 | 0.016059 | 0.016059 | 0.0 | 1.57 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.02 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.05964 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 2064145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064145 -395.23151 -395.23151 6.860203 164.04522 -115.61327 -27.851342 -395.23151 0 2064200 -395.23159 -395.23159 0.47129655 -0.28102789 0.59076946 1.1041481 -395.23159 0 2064300 -395.23159 -395.23159 1.8773332 2.0038222 1.3371594 2.2910178 -395.23159 0 2064400 -395.2316 -395.2316 -0.24904241 -0.17870565 -0.37997502 -0.18844657 -395.2316 0 2064500 -395.2316 -395.2316 -0.00021003 -0.051948428 0.022423815 0.028894523 -395.2316 0 2064600 -395.2316 -395.2316 -0.0042196057 0.007104545 -0.015547163 -0.004216199 -395.2316 0 2064700 -395.2316 -395.2316 -0.00052308358 0.0012329987 -0.0021236734 -0.00067857606 -395.2316 0 2064800 -395.2316 -395.2316 -7.7623281e-05 -0.00018492797 8.850752e-05 -0.00013644939 -395.2316 0 2064900 -395.2316 -395.2316 -1.9346012e-08 -2.7355224e-06 3.0022024e-06 -3.2471797e-07 -395.2316 0 2065000 -395.2316 -395.2316 -8.3419423e-09 -3.6326007e-08 3.734607e-08 -2.604589e-08 -395.2316 0 2065079 -395.2316 -395.2316 9.7069688e-10 1.0137274e-09 9.89937e-10 9.0842624e-10 -395.2316 0 Loop time of 1.001 on 1 procs for 934 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.231514798 -395.231595604 -395.231595604 Force two-norm initial, final = 0.243717 2.41112e-12 Force max component initial, final = 0.19679 1.21576e-12 Final line search alpha, max atom move = 1 1.21576e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88982 | 0.88982 | 0.88982 | 0.0 | 88.89 Neigh | 0.0026009 | 0.0026009 | 0.0026009 | 0.0 | 0.26 Comm | 0.038908 | 0.038908 | 0.038908 | 0.0 | 3.89 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.09 Other | | 0.06863 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2065079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065079 -395.20904 -395.20904 137.71023 328.42539 -69.811432 154.51673 -395.20904 0 2065100 -395.20948 -395.20948 8.6613385 8.4709896 9.8179942 7.6950317 -395.20948 0 2065200 -395.20954 -395.20954 0.55366284 1.2863652 -1.8268695 2.2014928 -395.20954 0 2065300 -395.20954 -395.20954 -0.32868491 0.14840728 -0.85640618 -0.27805581 -395.20954 0 2065400 -395.20954 -395.20954 -0.63664828 -1.314688 0.12652508 -0.72178194 -395.20954 0 2065500 -395.20954 -395.20954 0.18861908 0.12492516 0.21671972 0.22421237 -395.20954 0 2065600 -395.20954 -395.20954 -0.020929917 0.023457821 -0.091352462 0.0051048908 -395.20954 0 2065700 -395.20954 -395.20954 -0.053370939 -0.034822692 -0.096540589 -0.028749536 -395.20954 0 2065800 -395.20954 -395.20954 0.00038921269 0.0022936052 -0.0014431284 0.00031716126 -395.20954 0 2065900 -395.20954 -395.20954 2.1361734e-06 3.2125804e-05 0.00060637948 -0.00063209676 -395.20954 0 2066000 -395.20954 -395.20954 0.0002477082 0.00027213689 0.00023340229 0.00023758541 -395.20954 0 2066100 -395.20954 -395.20954 -3.243132e-06 4.2961202e-05 -4.7288517e-05 -5.4020817e-06 -395.20954 0 2066200 -395.20954 -395.20954 8.2657499e-08 8.3421392e-08 8.7737183e-08 7.6813921e-08 -395.20954 0 2066261 -395.20954 -395.20954 1.739393e-09 1.3767195e-09 2.348701e-09 1.4927585e-09 -395.20954 0 Loop time of 2.01454 on 1 procs for 1182 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.209043327 -395.209539253 -395.209539253 Force two-norm initial, final = 0.447107 5.64481e-12 Force max component initial, final = 0.393983 2.81882e-12 Final line search alpha, max atom move = 1 2.81882e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7727 | 1.7727 | 1.7727 | 0.0 | 87.99 Neigh | 0.015416 | 0.015416 | 0.015416 | 0.0 | 0.77 Comm | 0.030422 | 0.030422 | 0.030422 | 0.0 | 1.51 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.06 Other | | 0.1946 | | | 9.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 2066261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066261 -395.17013 -395.17013 243.28441 405.03642 -13.861375 338.67818 -395.17013 0 2066300 -395.17199 -395.17199 -3.3994881 -1.9066805 -2.5346272 -5.7571566 -395.17199 0 2066400 -395.17211 -395.17211 4.3704092 1.9824895 6.5998438 4.5288941 -395.17211 0 2066500 -395.17211 -395.17211 0.15756302 0.090568952 -0.15298725 0.53510735 -395.17211 0 2066600 -395.17211 -395.17211 -0.11003431 -0.018071037 -0.10033035 -0.21170154 -395.17211 0 2066700 -395.17211 -395.17211 0.0020388378 0.0028739555 0.0027599833 0.00048257462 -395.17211 0 2066800 -395.17211 -395.17211 0.00026651928 0.00017099381 0.00018461423 0.0004439498 -395.17211 0 2066900 -395.17211 -395.17211 -9.8311877e-06 -3.913165e-05 -2.814213e-05 3.7780217e-05 -395.17211 0 2066989 -395.17211 -395.17211 2.9732425e-09 -4.108768e-07 -4.1767397e-08 4.6156392e-07 -395.17211 0 Loop time of 1.50887 on 1 procs for 728 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.170129263 -395.172112351 -395.172112351 Force two-norm initial, final = 0.645465 1.89707e-09 Force max component initial, final = 0.485983 5.53879e-10 Final line search alpha, max atom move = 1 5.53879e-10 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 79.55 Neigh | 0.030579 | 0.030579 | 0.030579 | 0.0 | 2.03 Comm | 0.053396 | 0.053396 | 0.053396 | 0.0 | 3.54 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.05 Other | | 0.2237 | | | 14.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 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 : 2066989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066989 -395.12092 -395.12092 296.84945 388.78129 42.979905 458.78714 -395.12092 0 2067000 -395.12361 -395.12361 -284.43602 -307.8482 -253.22147 -292.23838 -395.12361 0 2067100 -395.12453 -395.12453 -1.0587219 -1.1278928 0.99552892 -3.0438019 -395.12453 0 2067200 -395.12458 -395.12458 -1.1764868 -0.91285548 -0.79094068 -1.8256644 -395.12458 0 2067300 -395.12458 -395.12458 0.10767415 0.18691271 0.26270587 -0.12659614 -395.12458 0 2067400 -395.12458 -395.12458 0.80574661 0.83058455 0.64436323 0.94229205 -395.12458 0 2067500 -395.12458 -395.12458 -0.0034496738 -0.011956464 0.0052065462 -0.0035991036 -395.12458 0 2067600 -395.12458 -395.12458 -6.6818878e-06 -2.2168948e-05 -6.4691962e-05 6.6815246e-05 -395.12458 0 2067700 -395.12458 -395.12458 -2.1432208e-07 -8.711955e-06 6.5775418e-06 1.491447e-06 -395.12458 0 2067800 -395.12458 -395.12458 -4.4580001e-09 2.030108e-09 1.2675306e-09 -1.6671639e-08 -395.12458 0 2067803 -395.12458 -395.12458 8.6640027e-10 1.6555415e-09 2.0560503e-09 -1.112391e-09 -395.12458 0 Loop time of 1.65224 on 1 procs for 814 steps with 116 atoms 49.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120915325 -395.124583036 -395.124583036 Force two-norm initial, final = 0.743169 7.97084e-12 Force max component initial, final = 0.550686 2.4695e-12 Final line search alpha, max atom move = 1 2.4695e-12 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4073 | 1.4073 | 1.4073 | 0.0 | 85.18 Neigh | 0.080357 | 0.080357 | 0.080357 | 0.0 | 4.86 Comm | 0.055361 | 0.055361 | 0.055361 | 0.0 | 3.35 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.05 Other | | 0.1082 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 2067803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067803 -395.06731 -395.06731 240.27048 233.67263 57.251888 429.88693 -395.06731 0 2067900 -395.07064 -395.07064 -21.974115 -2.4808611 -40.679552 -22.761931 -395.07064 0 2068000 -395.07068 -395.07068 0.71728561 1.9087315 1.8207394 -1.577614 -395.07068 0 2068100 -395.07068 -395.07068 0.28974176 0.62093738 0.52726339 -0.27897549 -395.07068 0 2068200 -395.07068 -395.07068 0.036388542 -0.04073211 0.012814974 0.13708276 -395.07068 0 2068277 -395.07068 -395.07068 -0.079278983 -0.086204792 -0.09328046 -0.058351698 -395.07068 0 Loop time of 1.01967 on 1 procs for 474 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067311682 -395.070678121 -395.070678121 Force two-norm initial, final = 0.614463 0.000183478 Force max component initial, final = 0.51625 0.000112074 Final line search alpha, max atom move = 1 0.000112074 Iterations, force evaluations = 474 948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80004 | 0.80004 | 0.80004 | 0.0 | 78.46 Neigh | 0.10196 | 0.10196 | 0.10196 | 0.0 | 10.00 Comm | 0.046114 | 0.046114 | 0.046114 | 0.0 | 4.52 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.05 Other | | 0.07098 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068277 -395.00866 -395.00866 139.08277 -5.7796774 59.901908 363.12607 -395.00866 0 2068300 -395.01126 -395.01126 -64.422393 -37.306588 -75.531393 -80.429197 -395.01126 0 2068400 -395.01153 -395.01153 0.27418108 1.89912 2.4321626 -3.5087393 -395.01153 0 2068500 -395.01153 -395.01153 0.18778518 -1.444592 1.8937751 0.11417243 -395.01153 0 2068600 -395.01153 -395.01153 -0.093285454 -0.14960396 -0.44830628 0.31805388 -395.01153 0 2068700 -395.01153 -395.01153 0.33201111 0.46662705 0.54333436 -0.013928079 -395.01153 0 2068800 -395.01153 -395.01153 0.074484426 0.092182059 -0.058621476 0.1898927 -395.01153 0 2068900 -395.01153 -395.01153 -0.064724291 -0.055858297 -0.18167092 0.04335635 -395.01153 0 2069000 -395.01153 -395.01153 0.11549124 0.18947697 0.056813627 0.10018312 -395.01153 0 2069100 -395.01153 -395.01153 0.021568017 0.038191521 0.024925958 0.001586571 -395.01153 0 2069200 -395.01153 -395.01153 0.030691451 0.020004359 0.053700978 0.018369016 -395.01153 0 2069300 -395.01153 -395.01153 0.005929366 0.0089002849 0.0063219718 0.0025658414 -395.01153 0 2069345 -395.01153 -395.01153 -0.00059137872 -0.0065317611 -0.009364078 0.014121703 -395.01153 0 Loop time of 1.16301 on 1 procs for 1068 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.008664109 -395.011530359 -395.011530359 Force two-norm initial, final = 0.467632 2.18582e-05 Force max component initial, final = 0.436257 1.69637e-05 Final line search alpha, max atom move = 1 1.69637e-05 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99955 | 0.99955 | 0.99955 | 0.0 | 85.95 Neigh | 0.036318 | 0.036318 | 0.036318 | 0.0 | 3.12 Comm | 0.028812 | 0.028812 | 0.028812 | 0.0 | 2.48 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.02 Modify | 0.0010133 | 0.0010133 | 0.0010133 | 0.0 | 0.09 Other | | 0.0971 | | | 8.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 85 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 : 2069345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069345 -394.94731 -394.94731 78.790608 -195.39899 77.084938 354.68588 -394.94731 0 2069400 -394.95052 -394.95052 -2.4199062 -3.4627081 -1.3784421 -2.4185684 -394.95052 0 2069500 -394.95062 -394.95062 2.0681263 0.58557399 2.6293189 2.9894859 -394.95062 0 2069600 -394.95062 -394.95062 -1.4226373 -2.010698 -1.8305392 -0.42667465 -394.95062 0 2069700 -394.95063 -394.95063 -0.13948856 -0.095553245 -0.22639064 -0.096521788 -394.95063 0 2069800 -394.95063 -394.95063 -0.0021107083 -0.0047381584 -0.0019856711 0.00039170461 -394.95063 0 2069900 -394.95063 -394.95063 -0.0005851909 -0.0014071315 -0.0025657083 0.0022172672 -394.95063 0 2070000 -394.95063 -394.95063 0.00046603555 0.00066773087 0.00043456516 0.00029581061 -394.95063 0 2070100 -394.95063 -394.95063 -0.00010359755 -0.00014712494 -0.00025219244 8.852472e-05 -394.95063 0 2070200 -394.95063 -394.95063 1.9798245e-07 2.1091894e-07 5.5515655e-08 3.2751277e-07 -394.95063 0 2070240 -394.95063 -394.95063 1.5919079e-09 -1.3132289e-09 3.3537096e-09 2.7352431e-09 -394.95063 0 Loop time of 1.11552 on 1 procs for 895 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.947310005 -394.950625159 -394.950625159 Force two-norm initial, final = 0.520102 6.37624e-12 Force max component initial, final = 0.426245 4.03051e-12 Final line search alpha, max atom move = 1 4.03051e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98927 | 0.98927 | 0.98927 | 0.0 | 88.68 Neigh | 0.022175 | 0.022175 | 0.022175 | 0.0 | 1.99 Comm | 0.022635 | 0.022635 | 0.022635 | 0.0 | 2.03 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.07 Other | | 0.08044 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 2070240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070240 -394.88859 -394.88859 61.909294 -215.00565 76.259587 324.47395 -394.88859 0 2070300 -394.8915 -394.8915 3.3698854 6.2639287 9.4118774 -5.5661499 -394.8915 0 2070400 -394.89157 -394.89157 2.0894997 1.4578077 4.1401343 0.67055726 -394.89157 0 2070500 -394.89157 -394.89157 1.816709 1.2749738 0.99373147 3.1814216 -394.89157 0 2070600 -394.89157 -394.89157 0.0097746433 0.063069996 -0.03390415 0.00015808385 -394.89157 0 2070700 -394.89157 -394.89157 -0.037928966 -0.097063593 0.03552918 -0.052252486 -394.89157 0 2070800 -394.89157 -394.89157 -0.0095570223 0.00074987597 -0.015857865 -0.013563078 -394.89157 0 2070900 -394.89157 -394.89157 -0.00028442518 0.00017853058 -0.00052346233 -0.00050834378 -394.89157 0 2071000 -394.89157 -394.89157 -2.6561594e-07 -2.9243069e-07 -2.2726374e-07 -2.7715339e-07 -394.89157 0 2071100 -394.89157 -394.89157 4.8849236e-09 4.4579067e-10 7.1916298e-09 7.0173504e-09 -394.89157 0 2071110 -394.89157 -394.89157 2.0511358e-09 2.4388192e-09 1.0825597e-09 2.6320285e-09 -394.89157 0 Loop time of 1.25221 on 1 procs for 870 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.888594112 -394.891572007 -394.891572007 Force two-norm initial, final = 0.501264 8.79178e-12 Force max component initial, final = 0.390032 3.16321e-12 Final line search alpha, max atom move = 1 3.16321e-12 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0141 | 1.0141 | 1.0141 | 0.0 | 80.99 Neigh | 0.098372 | 0.098372 | 0.098372 | 0.0 | 7.86 Comm | 0.039673 | 0.039673 | 0.039673 | 0.0 | 3.17 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.06 Other | | 0.09906 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2071110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071110 -394.83436 -394.83436 86.772613 -116.7161 64.212359 312.82158 -394.83436 0 2071200 -394.83707 -394.83707 4.6450022 5.5008152 3.4379111 4.9962804 -394.83707 0 2071300 -394.8371 -394.8371 -1.0017973 -2.3924319 -1.9903787 1.3774189 -394.8371 0 2071400 -394.83711 -394.83711 -0.40647536 -0.61673933 -0.13463526 -0.46805148 -394.83711 0 2071500 -394.83711 -394.83711 0.060112559 0.21360643 0.030805835 -0.064074586 -394.83711 0 2071600 -394.83711 -394.83711 0.0022612623 0.0030134303 0.0070013306 -0.0032309738 -394.83711 0 2071700 -394.83711 -394.83711 -0.00032976583 -0.001084775 0.007029163 -0.0069336855 -394.83711 0 2071800 -394.83711 -394.83711 -0.0014157766 -0.0038857414 0.0091447749 -0.0095063634 -394.83711 0 2071900 -394.83711 -394.83711 -0.00070041553 -0.0061908363 0.00040707552 0.0036825142 -394.83711 0 2072000 -394.83711 -394.83711 -4.1833187e-05 -5.5513896e-05 -6.080737e-05 -9.1782967e-06 -394.83711 0 2072100 -394.83711 -394.83711 -4.2336232e-05 -0.00017135115 -8.6806283e-05 0.00013114873 -394.83711 0 2072200 -394.83711 -394.83711 -7.1185128e-06 -2.2076974e-05 3.4229092e-06 -2.7014736e-06 -394.83711 0 2072300 -394.83711 -394.83711 1.1827274e-08 5.4244045e-10 1.920302e-08 1.573636e-08 -394.83711 0 2072355 -394.83711 -394.83711 -2.962754e-08 -5.5926027e-08 -3.3230888e-08 2.742936e-10 -394.83711 0 Loop time of 1.79441 on 1 procs for 1245 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.83436339 -394.837105987 -394.837105987 Force two-norm initial, final = 0.435895 7.858e-11 Force max component initial, final = 0.376109 6.72737e-11 Final line search alpha, max atom move = 1 6.72737e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5787 | 1.5787 | 1.5787 | 0.0 | 87.98 Neigh | 0.040985 | 0.040985 | 0.040985 | 0.0 | 2.28 Comm | 0.032907 | 0.032907 | 0.032907 | 0.0 | 1.83 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0011985 | 0.0011985 | 0.0011985 | 0.0 | 0.07 Other | | 0.1404 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 2072355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072355 -394.78705 -394.78705 114.21589 -42.644973 55.156177 330.13647 -394.78705 0 2072400 -394.78971 -394.78971 9.1348136 9.563726 2.5044093 15.336306 -394.78971 0 2072500 -394.78981 -394.78981 1.577802 0.81448409 1.8177538 2.1011679 -394.78981 0 2072600 -394.78981 -394.78981 2.2901399 2.5980034 1.5537058 2.7187103 -394.78981 0 2072700 -394.78981 -394.78981 -0.17165373 -0.13465852 -0.21017581 -0.17012685 -394.78981 0 2072800 -394.78981 -394.78981 -0.044574101 -0.031684636 -0.088373304 -0.013664364 -394.78981 0 2072900 -394.78981 -394.78981 -0.012007899 -0.031693822 -0.0052648227 0.00093494609 -394.78981 0 2073000 -394.78981 -394.78981 -0.0015719103 -0.0024225534 -0.00023181386 -0.0020613635 -394.78981 0 2073100 -394.78981 -394.78981 0.00012551114 8.8949282e-05 0.00013699988 0.00015058427 -394.78981 0 2073200 -394.78981 -394.78981 -7.4467151e-10 -2.5599316e-09 9.9773145e-10 -6.7181442e-10 -394.78981 0 2073300 -394.78981 -394.78981 7.2438513e-10 8.6432865e-10 7.8523183e-10 5.2359492e-10 -394.78981 0 2073343 -394.78981 -394.78981 -7.5793224e-11 -7.8818458e-10 3.1290933e-09 -2.5682884e-09 -394.78981 0 Loop time of 1.28137 on 1 procs for 988 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.787048712 -394.789812243 -394.789812243 Force two-norm initial, final = 0.432859 5.09715e-12 Force max component initial, final = 0.397023 3.7637e-12 Final line search alpha, max atom move = 1 3.7637e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0518 | 1.0518 | 1.0518 | 0.0 | 82.08 Neigh | 0.035619 | 0.035619 | 0.035619 | 0.0 | 2.78 Comm | 0.041552 | 0.041552 | 0.041552 | 0.0 | 3.24 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.07 Other | | 0.1513 | | | 11.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 90 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 : 2073343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073343 -394.74841 -394.74841 133.79184 5.4836981 43.331207 352.56061 -394.74841 0 2073400 -394.75103 -394.75103 14.855013 20.168267 8.9619959 15.434775 -394.75103 0 2073500 -394.75111 -394.75111 -0.41587547 2.1134134 -0.19274359 -3.1682962 -394.75111 0 2073600 -394.75111 -394.75111 0.32719718 0.64201506 0.12192744 0.21764905 -394.75111 0 2073700 -394.75111 -394.75111 0.27948762 -0.032514355 0.64557757 0.22539964 -394.75111 0 2073800 -394.75111 -394.75111 -0.033598582 -0.036739468 -0.043217569 -0.020838709 -394.75111 0 2073900 -394.75111 -394.75111 -0.011490018 -0.036049572 -0.046551217 0.048130734 -394.75111 0 2074000 -394.75111 -394.75111 0.0070515568 0.0071745346 0.0071342614 0.0068458743 -394.75111 0 2074031 -394.75111 -394.75111 0.0057512968 0.0069494793 0.0070442342 0.0032601769 -394.75111 0 Loop time of 1.14374 on 1 procs for 688 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.748409472 -394.751107447 -394.751107447 Force two-norm initial, final = 0.451381 1.25592e-05 Force max component initial, final = 0.424108 8.47583e-06 Final line search alpha, max atom move = 1 8.47583e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91694 | 0.91694 | 0.91694 | 0.0 | 80.17 Neigh | 0.10636 | 0.10636 | 0.10636 | 0.0 | 9.30 Comm | 0.032374 | 0.032374 | 0.032374 | 0.0 | 2.83 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00073028 | 0.00073028 | 0.00073028 | 0.0 | 0.06 Other | | 0.08719 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 2074031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074031 -394.71912 -394.71912 142.31199 35.744027 26.478514 364.71342 -394.71912 0 2074100 -394.72144 -394.72144 -8.5873073 -8.7804977 -6.4995185 -10.481906 -394.72144 0 2074200 -394.72152 -394.72152 -6.2894166 -5.8033289 -6.9975951 -6.067326 -394.72152 0 2074300 -394.72152 -394.72152 -0.26980738 -0.45281055 -0.43177781 0.075166233 -394.72152 0 2074400 -394.72152 -394.72152 0.5071465 1.7042688 -1.7401656 1.5573363 -394.72152 0 2074500 -394.72152 -394.72152 -0.25978564 -0.17554334 -0.32349094 -0.28032265 -394.72152 0 2074600 -394.72152 -394.72152 0.0032603638 0.0014663006 -0.0022098469 0.010524638 -394.72152 0 2074700 -394.72152 -394.72152 0.069852388 0.030501087 0.078570628 0.10048545 -394.72152 0 2074800 -394.72152 -394.72152 -1.7290785e-05 -0.0002634548 0.0002707466 -5.9164149e-05 -394.72152 0 2074900 -394.72152 -394.72152 -0.00021100109 -0.0009083983 0.00063485499 -0.00035945995 -394.72152 0 2075000 -394.72152 -394.72152 -9.6013024e-06 4.6945223e-05 -3.8711315e-05 -3.7037815e-05 -394.72152 0 2075100 -394.72152 -394.72152 -8.7519259e-10 -1.9306179e-08 -1.191427e-08 2.8594871e-08 -394.72152 0 2075200 -394.72152 -394.72152 -5.3230129e-10 -1.1180179e-09 -2.9463774e-10 -1.8424819e-10 -394.72152 0 2075221 -394.72152 -394.72152 3.6472217e-10 1.3272567e-09 -3.4512272e-09 3.2181371e-09 -394.72152 0 Loop time of 2.00724 on 1 procs for 1190 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.719123995 -394.721521866 -394.721521866 Force two-norm initial, final = 0.461435 6.62331e-12 Force max component initial, final = 0.438859 4.15413e-12 Final line search alpha, max atom move = 1 4.15413e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7414 | 1.7414 | 1.7414 | 0.0 | 86.76 Neigh | 0.037643 | 0.037643 | 0.037643 | 0.0 | 1.88 Comm | 0.049847 | 0.049847 | 0.049847 | 0.0 | 2.48 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0012503 | 0.0012503 | 0.0012503 | 0.0 | 0.06 Other | | 0.1768 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 2075221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075221 -394.69891 -394.69891 133.6655 48.173728 5.5001759 347.3226 -394.69891 0 2075300 -394.7007 -394.7007 7.7828924 12.7822 -0.26603171 10.832509 -394.7007 0 2075400 -394.70072 -394.70072 -0.92200958 -0.51511746 -1.0994768 -1.1514345 -394.70072 0 2075500 -394.70072 -394.70072 0.015009504 0.15506619 0.14284145 -0.25287913 -394.70072 0 2075600 -394.70072 -394.70072 -0.15537209 -0.32284463 0.036594458 -0.1798661 -394.70072 0 2075700 -394.70072 -394.70072 -0.0051172222 0.01007638 -0.016337082 -0.0090909649 -394.70072 0 2075800 -394.70072 -394.70072 -0.018619635 -0.029664563 -0.0059536446 -0.020240697 -394.70072 0 2075900 -394.70072 -394.70072 -0.0022592244 0.00016191502 -0.0061405064 -0.00079908169 -394.70072 0 2076000 -394.70072 -394.70072 0.00013770765 0.00014663286 0.00017276626 9.3723837e-05 -394.70072 0 2076100 -394.70072 -394.70072 1.6491819e-06 -7.9208889e-06 5.5860741e-06 7.2823604e-06 -394.70072 0 2076200 -394.70072 -394.70072 6.5812731e-09 -9.3843593e-08 -2.6478656e-08 1.4006607e-07 -394.70072 0 2076300 -394.70072 -394.70072 2.7170509e-09 3.0734192e-10 4.606047e-09 3.2377637e-09 -394.70072 0 2076371 -394.70072 -394.70072 4.6499138e-10 8.5221566e-10 3.3335279e-10 2.0940568e-10 -394.70072 0 Loop time of 2.45258 on 1 procs for 1150 steps with 116 atoms 53.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.698906165 -394.700722622 -394.700722622 Force two-norm initial, final = 0.436353 1.39406e-12 Force max component initial, final = 0.41806 1.02607e-12 Final line search alpha, max atom move = 1 1.02607e-12 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1312 | 2.1312 | 2.1312 | 0.0 | 86.90 Neigh | 0.11441 | 0.11441 | 0.11441 | 0.0 | 4.66 Comm | 0.064991 | 0.064991 | 0.064991 | 0.0 | 2.65 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0013046 | 0.0013046 | 0.0013046 | 0.0 | 0.05 Other | | 0.1404 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 92 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 : 2076371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076371 -394.68637 -394.68637 107.42067 47.831711 -13.905135 288.33544 -394.68637 0 2076400 -394.68733 -394.68733 -0.24741341 17.181122 -56.293131 38.369769 -394.68733 0 2076500 -394.68746 -394.68746 -1.0235631 2.6896894 -0.86537691 -4.8950017 -394.68746 0 2076600 -394.68746 -394.68746 -0.11869622 -0.14349624 -0.84800327 0.63541084 -394.68746 0 2076700 -394.68746 -394.68746 -0.028722247 0.17076006 -0.31070441 0.053777604 -394.68746 0 2076800 -394.68746 -394.68746 -0.025619297 -0.00036269608 -0.019777861 -0.056717334 -394.68746 0 2076900 -394.68746 -394.68746 0.049877339 0.018269194 0.020260625 0.1111022 -394.68746 0 2077000 -394.68746 -394.68746 0.026130511 0.054076999 0.0072640122 0.017050522 -394.68746 0 2077100 -394.68746 -394.68746 -0.0047755365 -0.0075493643 -0.0090786919 0.0023014468 -394.68746 0 2077200 -394.68746 -394.68746 -0.002694423 0.0037373706 -0.010689864 -0.0011307755 -394.68746 0 2077206 -394.68746 -394.68746 -0.0053911179 -0.0039799031 -0.0095163501 -0.0026771004 -394.68746 0 Loop time of 1.27746 on 1 procs for 835 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.68637016 -394.68746098 -394.68746098 Force two-norm initial, final = 0.361892 1.30963e-05 Force max component initial, final = 0.347154 1.1461e-05 Final line search alpha, max atom move = 1 1.1461e-05 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1253 | 1.1253 | 1.1253 | 0.0 | 88.09 Neigh | 0.028618 | 0.028618 | 0.028618 | 0.0 | 2.24 Comm | 0.022881 | 0.022881 | 0.022881 | 0.0 | 1.79 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00083995 | 0.00083995 | 0.00083995 | 0.0 | 0.07 Other | | 0.09967 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 68 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 : 2077206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077206 -394.67944 -394.67944 71.814823 43.605589 -25.486969 197.32585 -394.67944 0 2077300 -394.6799 -394.6799 2.744378 4.4364763 2.3771235 1.4195343 -394.6799 0 2077400 -394.67991 -394.67991 -0.46754404 -0.37955437 -0.87640926 -0.1466685 -394.67991 0 2077500 -394.67991 -394.67991 -0.37250346 -0.028082814 -0.45442898 -0.63499859 -394.67991 0 2077600 -394.67991 -394.67991 -0.070366286 -1.0475067 1.1479281 -0.31152025 -394.67991 0 2077700 -394.67991 -394.67991 0.11650555 -0.091523456 0.14399449 0.29704562 -394.67991 0 2077800 -394.67991 -394.67991 0.02411885 0.037894132 -0.010524339 0.044986756 -394.67991 0 2077900 -394.67991 -394.67991 0.00286705 -0.00045092234 0.004840447 0.0042116253 -394.67991 0 2078000 -394.67991 -394.67991 0.00060671806 -0.0017301918 0.0019263709 0.001623975 -394.67991 0 2078100 -394.67991 -394.67991 0.00025119883 0.00020356186 0.00022422229 0.00032581234 -394.67991 0 2078188 -394.67991 -394.67991 3.8517965e-05 1.4243924e-05 4.3155088e-05 5.8154884e-05 -394.67991 0 Loop time of 1.47993 on 1 procs for 982 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.679436878 -394.679909425 -394.679909425 Force two-norm initial, final = 0.250953 8.92487e-08 Force max component initial, final = 0.237629 7.00289e-08 Final line search alpha, max atom move = 1 7.00289e-08 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2622 | 1.2622 | 1.2622 | 0.0 | 85.29 Neigh | 0.062511 | 0.062511 | 0.062511 | 0.0 | 4.22 Comm | 0.035381 | 0.035381 | 0.035381 | 0.0 | 2.39 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.06 Other | | 0.1187 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 2078188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078188 -394.6765 -394.6765 32.963601 36.42481 -29.911017 92.377009 -394.6765 0 2078200 -394.67658 -394.67658 -8.0190898 -10.968206 0.63550662 -13.72457 -394.67658 0 2078300 -394.67661 -394.67661 2.4415965 0.98902835 4.2270044 2.1087569 -394.67661 0 2078400 -394.67661 -394.67661 0.32940605 0.1081303 0.50197738 0.37811046 -394.67661 0 2078500 -394.67661 -394.67661 -0.23011369 -0.4361451 0.045682685 -0.29987867 -394.67661 0 2078600 -394.67661 -394.67661 -0.09680102 -0.086160469 -0.10325415 -0.10098844 -394.67661 0 2078700 -394.67661 -394.67661 0.010835524 0.010517626 0.014880445 0.0071085004 -394.67661 0 2078800 -394.67661 -394.67661 0.00016636321 -0.00077068147 0.0011854195 8.4351638e-05 -394.67661 0 2078829 -394.67661 -394.67661 -2.4498403e-05 -6.6101204e-06 -3.6646864e-05 -3.0238226e-05 -394.67661 0 Loop time of 0.624238 on 1 procs for 641 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 = -394.67650216 -394.676607618 -394.676607618 Force two-norm initial, final = 0.127181 8.90106e-08 Force max component initial, final = 0.11126 4.41435e-08 Final line search alpha, max atom move = 1 4.41435e-08 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54309 | 0.54309 | 0.54309 | 0.0 | 87.00 Neigh | 0.013038 | 0.013038 | 0.013038 | 0.0 | 2.09 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 2.75 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.02 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.10 Other | | 0.05016 | | | 8.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2078829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078829 -394.67707 -394.67707 -3.5025368 32.191382 -29.175831 -13.523161 -394.67707 0 2078900 -394.67709 -394.67709 1.0739731 -2.261828 2.0892019 3.3945455 -394.67709 0 2079000 -394.67709 -394.67709 0.24709258 0.29698678 -0.015062083 0.45935305 -394.67709 0 2079100 -394.67709 -394.67709 0.11723188 0.050674163 0.26392356 0.037097922 -394.67709 0 2079200 -394.67709 -394.67709 -0.059090754 -0.32198448 0.059965427 0.084746789 -394.67709 0 2079300 -394.67709 -394.67709 -0.035239525 -0.010410751 -0.038169634 -0.057138189 -394.67709 0 2079400 -394.67709 -394.67709 -0.00074736652 0.0012683342 -0.001198651 -0.0023117828 -394.67709 0 2079500 -394.67709 -394.67709 -3.7711063e-05 -6.3211706e-05 8.5021693e-05 -0.00013494318 -394.67709 0 2079600 -394.67709 -394.67709 2.612952e-09 5.3601633e-09 1.1846792e-08 -9.3680997e-09 -394.67709 0 2079700 -394.67709 -394.67709 -1.0438974e-09 -2.3671638e-10 -1.7337307e-08 1.4442331e-08 -394.67709 0 2079800 -394.67709 -394.67709 -7.8636338e-11 -1.2801397e-08 4.9522096e-10 1.2070267e-08 -394.67709 0 2079900 -394.67709 -394.67709 -2.3974234e-09 -3.5647447e-09 -3.9285062e-09 3.0098071e-10 -394.67709 0 2079903 -394.67709 -394.67709 4.3817128e-10 6.7834374e-10 7.2444237e-10 -8.8272279e-11 -394.67709 0 Loop time of 1.44181 on 1 procs for 1074 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.677071792 -394.677091386 -394.677091386 Force two-norm initial, final = 0.055759 1.61457e-12 Force max component initial, final = 0.0387741 8.72613e-13 Final line search alpha, max atom move = 1 8.72613e-13 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2646 | 1.2646 | 1.2646 | 0.0 | 87.71 Neigh | 0.001801 | 0.001801 | 0.001801 | 0.0 | 0.12 Comm | 0.033929 | 0.033929 | 0.033929 | 0.0 | 2.35 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.07 Other | | 0.1403 | | | 9.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 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 : 2079903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079903 -394.68156 -394.68156 -42.13732 24.133976 -29.062075 -121.48386 -394.68156 0 2080000 -394.68178 -394.68178 -8.0592277 -10.740326 -4.8527904 -8.5845668 -394.68178 0 2080100 -394.68178 -394.68178 -0.56314367 0.068611003 -1.117106 -0.64093596 -394.68178 0 2080200 -394.68178 -394.68178 0.057733842 -0.086398415 0.069324681 0.19027526 -394.68178 0 2080300 -394.68178 -394.68178 0.10894346 0.13708233 0.20683551 -0.01708747 -394.68178 0 2080400 -394.68178 -394.68178 -0.01071977 -0.017198081 -0.012412305 -0.0025489238 -394.68178 0 2080500 -394.68178 -394.68178 4.1826063e-06 -6.3536843e-06 8.1586413e-05 -6.2684909e-05 -394.68178 0 2080501 -394.68178 -394.68178 -0.0011646275 -0.0012992691 -0.001381387 -0.00081322652 -394.68178 0 Loop time of 0.575515 on 1 procs for 598 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 = -394.681562785 -394.681781025 -394.681781025 Force two-norm initial, final = 0.157234 2.49958e-06 Force max component initial, final = 0.146324 1.66374e-06 Final line search alpha, max atom move = 1 1.66374e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50106 | 0.50106 | 0.50106 | 0.0 | 87.06 Neigh | 0.011916 | 0.011916 | 0.011916 | 0.0 | 2.07 Comm | 0.015252 | 0.015252 | 0.015252 | 0.0 | 2.65 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.02 Modify | 0.00059056 | 0.00059056 | 0.00059056 | 0.0 | 0.10 Other | | 0.04658 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 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 : 2080501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080501 -394.6914 -394.6914 -82.363666 12.475434 -31.988857 -227.57757 -394.6914 0 2080600 -394.69211 -394.69211 -29.501079 -38.222402 -29.899237 -20.381599 -394.69211 0 2080700 -394.69212 -394.69212 -0.64886053 -0.64734325 -0.57505837 -0.72417996 -394.69212 0 2080800 -394.69212 -394.69212 0.22526902 -0.65980403 1.4237447 -0.088133609 -394.69212 0 2080900 -394.69212 -394.69212 0.056204441 0.084644569 0.058159243 0.025809512 -394.69212 0 2080947 -394.69212 -394.69212 -0.03840534 -0.049697199 -0.037290529 -0.028228293 -394.69212 0 Loop time of 0.512028 on 1 procs for 446 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.691395313 -394.6921212 -394.6921212 Force two-norm initial, final = 0.284219 9.00718e-05 Force max component initial, final = 0.274087 5.98392e-05 Final line search alpha, max atom move = 1 5.98392e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4237 | 0.4237 | 0.4237 | 0.0 | 82.75 Neigh | 0.027067 | 0.027067 | 0.027067 | 0.0 | 5.29 Comm | 0.012151 | 0.012151 | 0.012151 | 0.0 | 2.37 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.08 Other | | 0.04865 | | | 9.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 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 : 2080947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080947 -394.70901 -394.70901 -124.87244 -7.3035743 -40.896982 -326.41677 -394.70901 0 2081000 -394.71047 -394.71047 -5.3286842 -5.7883147 4.8388175 -15.036555 -394.71047 0 2081100 -394.71055 -394.71055 0.044017509 1.6226663 -4.8035511 3.3129373 -394.71055 0 2081200 -394.71055 -394.71055 -0.90984472 -1.1501407 -1.6543472 0.074953798 -394.71055 0 2081300 -394.71055 -394.71055 -0.46375262 -0.076083753 -0.99708518 -0.31808892 -394.71055 0 2081400 -394.71055 -394.71055 0.25059126 0.12892518 -0.029538777 0.65238737 -394.71055 0 2081500 -394.71055 -394.71055 0.017901424 0.039227165 -0.0095163613 0.023993468 -394.71055 0 2081515 -394.71055 -394.71055 -0.00162678 -0.00023361447 -0.0021003766 -0.0025463488 -394.71055 0 Loop time of 0.873099 on 1 procs for 568 steps with 116 atoms 64.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.709005889 -394.710548092 -394.710548092 Force two-norm initial, final = 0.406522 6.64243e-06 Force max component initial, final = 0.393058 3.06646e-06 Final line search alpha, max atom move = 1 3.06646e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76275 | 0.76275 | 0.76275 | 0.0 | 87.36 Neigh | 0.036835 | 0.036835 | 0.036835 | 0.0 | 4.22 Comm | 0.015479 | 0.015479 | 0.015479 | 0.0 | 1.77 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.02 Modify | 0.00055861 | 0.00055861 | 0.00055861 | 0.0 | 0.06 Other | | 0.05734 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15657 ave 15657 max 15657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15657 Ave neighs/atom = 134.974 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 : 2081515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081515 -394.7373 -394.7373 -167.51408 -31.917026 -56.04074 -414.58447 -394.7373 0 2081600 -394.73983 -394.73983 6.6467823 11.201008 9.8999083 -1.1605696 -394.73983 0 2081700 -394.73987 -394.73987 -11.935348 -36.59196 5.4337356 -4.647818 -394.73987 0 2081800 -394.73988 -394.73988 0.76858989 1.215643 0.1701315 0.91999518 -394.73988 0 2081900 -394.73988 -394.73988 -0.10868487 -0.18353356 0.013862605 -0.15638364 -394.73988 0 2082000 -394.73988 -394.73988 -0.049270653 -0.013907889 -0.10142351 -0.032480563 -394.73988 0 2082100 -394.73988 -394.73988 -0.017578142 -0.0077653176 -0.022907777 -0.022061332 -394.73988 0 2082200 -394.73988 -394.73988 -0.024845836 -0.031833892 -0.023106528 -0.019597087 -394.73988 0 2082300 -394.73988 -394.73988 -0.043844031 -0.052677314 -0.049095799 -0.02975898 -394.73988 0 2082400 -394.73988 -394.73988 0.0015534429 -0.0017202027 0.00097244664 0.0054080847 -394.73988 0 2082500 -394.73988 -394.73988 0.0023469837 -0.0032583309 0.0031099908 0.0071892913 -394.73988 0 2082600 -394.73988 -394.73988 0.00034707196 0.00078049188 -0.00016340732 0.00042413134 -394.73988 0 2082700 -394.73988 -394.73988 0.0013768139 0.0062867625 0.00081972084 -0.0029760417 -394.73988 0 2082800 -394.73988 -394.73988 3.9730424e-05 -6.2266187e-05 0.00016046045 2.0997004e-05 -394.73988 0 2082900 -394.73988 -394.73988 0.00053948297 0.00048810208 0.00076394566 0.00036640118 -394.73988 0 2083000 -394.73988 -394.73988 1.031661e-09 1.9866766e-08 4.9206093e-08 -6.5977876e-08 -394.73988 0 2083017 -394.73988 -394.73988 -2.9582597e-08 -3.7419231e-08 -2.2812166e-08 -2.8516393e-08 -394.73988 0 Loop time of 1.69043 on 1 procs for 1502 steps with 116 atoms 84.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.737301956 -394.739875921 -394.739875921 Force two-norm initial, final = 0.518778 1.23829e-10 Force max component initial, final = 0.499092 4.50286e-11 Final line search alpha, max atom move = 1 4.50286e-11 Iterations, force evaluations = 1502 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 86.92 Neigh | 0.044929 | 0.044929 | 0.044929 | 0.0 | 2.66 Comm | 0.051891 | 0.051891 | 0.051891 | 0.0 | 3.07 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.02 Modify | 0.0014138 | 0.0014138 | 0.0014138 | 0.0 | 0.08 Other | | 0.1225 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 104 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2083017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083017 -394.77908 -394.77908 -198.42491 -41.307669 -71.791417 -482.17564 -394.77908 0 2083100 -394.78258 -394.78258 8.1463734 10.65609 13.818452 -0.035420799 -394.78258 0 2083200 -394.78259 -394.78259 -0.1913717 -0.2631008 -0.068657301 -0.24235699 -394.78259 0 2083300 -394.7826 -394.7826 -0.20711762 -0.021472721 -0.11419155 -0.48568859 -394.7826 0 2083400 -394.7826 -394.7826 0.1989204 0.32687568 0.052652206 0.21723331 -394.7826 0 2083500 -394.7826 -394.7826 0.036907267 0.03938558 0.061712056 0.0096241651 -394.7826 0 2083600 -394.7826 -394.7826 0.03672681 0.034686867 0.018727706 0.056765857 -394.7826 0 2083700 -394.7826 -394.7826 0.017957401 0.012321444 0.014270598 0.027280162 -394.7826 0 2083800 -394.7826 -394.7826 0.02314926 0.030140454 0.045623102 -0.0063157767 -394.7826 0 2083900 -394.7826 -394.7826 0.0022677251 0.0056078766 0.015081496 -0.013886197 -394.7826 0 2084000 -394.7826 -394.7826 0.043164019 0.041405672 0.03373606 0.054350324 -394.7826 0 2084100 -394.7826 -394.7826 0.021963262 0.022629076 0.019796759 0.023463951 -394.7826 0 2084200 -394.7826 -394.7826 0.0037179095 0.008060479 0.0037784879 -0.00068523825 -394.7826 0 2084300 -394.7826 -394.7826 0.0001830157 0.00091744004 6.0378655e-05 -0.0004287716 -394.7826 0 2084400 -394.7826 -394.7826 -0.00036759011 -0.00031499823 -0.00028137692 -0.00050639518 -394.7826 0 2084500 -394.7826 -394.7826 -1.6339423e-06 3.0643729e-05 -1.1698616e-05 -2.384694e-05 -394.7826 0 2084600 -394.7826 -394.7826 1.1535014e-07 1.3469704e-07 1.3192387e-07 7.9429519e-08 -394.7826 0 2084666 -394.7826 -394.7826 -1.5213737e-09 -9.3389671e-10 -1.5098513e-09 -2.1203731e-09 -394.7826 0 Loop time of 2.44365 on 1 procs for 1649 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.779082629 -394.782595326 -394.782595326 Force two-norm initial, final = 0.60554 5.7086e-12 Force max component initial, final = 0.580253 2.55186e-12 Final line search alpha, max atom move = 1 2.55186e-12 Iterations, force evaluations = 1649 3298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1385 | 2.1385 | 2.1385 | 0.0 | 87.51 Neigh | 0.042969 | 0.042969 | 0.042969 | 0.0 | 1.76 Comm | 0.055943 | 0.055943 | 0.055943 | 0.0 | 2.29 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.01 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.06 Other | | 0.2043 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 101 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 : 2084666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084666 -394.83576 -394.83576 -206.28726 -22.688823 -81.433637 -514.73931 -394.83576 0 2084700 -394.83948 -394.83948 -26.03243 -76.695523 3.6283207 -5.0300865 -394.83948 0 2084800 -394.83973 -394.83973 -4.278936 -3.0890784 -5.2557103 -4.4920193 -394.83973 0 2084900 -394.83975 -394.83975 2.2136445 -0.53060811 2.9815137 4.190028 -394.83975 0 2085000 -394.83975 -394.83975 -0.93930824 -0.10840039 -0.86033608 -1.8491883 -394.83975 0 2085100 -394.83975 -394.83975 -0.34184976 -0.33383332 -0.13127289 -0.56044308 -394.83975 0 2085200 -394.83975 -394.83975 -0.27046861 -0.11403491 -0.26820275 -0.42916816 -394.83975 0 2085300 -394.83975 -394.83975 -0.23869635 -0.26254897 -0.42122093 -0.032319155 -394.83975 0 2085400 -394.83975 -394.83975 -0.17824712 -0.05164642 -0.38644487 -0.096650081 -394.83975 0 2085500 -394.83975 -394.83975 -0.002243755 -0.0007167864 0.016538147 -0.022552625 -394.83975 0 2085600 -394.83975 -394.83975 0.0075881557 0.01144906 0.0067143048 0.004601102 -394.83975 0 2085700 -394.83975 -394.83975 0.0011893238 -0.0013647296 0.001685115 0.0032475862 -394.83975 0 2085761 -394.83975 -394.83975 -1.4571684e-07 -9.8664792e-06 1.9830163e-06 7.4463124e-06 -394.83975 0 Loop time of 1.35997 on 1 procs for 1095 steps with 116 atoms 79.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.835756489 -394.839746393 -394.839746393 Force two-norm initial, final = 0.646779 2.76324e-07 Force max component initial, final = 0.619186 5.90053e-08 Final line search alpha, max atom move = 1 5.90053e-08 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 85.05 Neigh | 0.055975 | 0.055975 | 0.055975 | 0.0 | 4.12 Comm | 0.045551 | 0.045551 | 0.045551 | 0.0 | 3.35 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.01 Modify | 0.0010443 | 0.0010443 | 0.0010443 | 0.0 | 0.08 Other | | 0.1005 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 2085761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085761 -394.90615 -394.90615 -189.01286 31.28827 -84.494872 -513.83197 -394.90615 0 2085800 -394.90989 -394.90989 -1.2950361 3.6682787 1.5614875 -9.1148745 -394.90989 0 2085900 -394.91013 -394.91013 16.061551 7.4962873 24.431264 16.257101 -394.91013 0 2086000 -394.91014 -394.91014 0.39124781 1.0103509 0.19931814 -0.035925629 -394.91014 0 2086100 -394.91014 -394.91014 0.54289193 0.89341092 -0.18128312 0.916548 -394.91014 0 2086200 -394.91014 -394.91014 -0.00978565 -0.018032872 0.011963018 -0.023287096 -394.91014 0 2086300 -394.91014 -394.91014 0.0046266531 0.0041120306 0.0072393908 0.0025285377 -394.91014 0 2086400 -394.91014 -394.91014 0.0042378039 0.015754194 0.0022180897 -0.0052588718 -394.91014 0 2086500 -394.91014 -394.91014 4.6604153e-06 -5.2823361e-05 5.4044517e-05 1.2760089e-05 -394.91014 0 2086600 -394.91014 -394.91014 2.812246e-07 2.4373536e-07 3.2490048e-07 2.7503795e-07 -394.91014 0 2086621 -394.91014 -394.91014 -2.0436293e-08 -1.2964499e-08 1.6594511e-07 -2.142895e-07 -394.91014 0 Loop time of 1.103 on 1 procs for 860 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.906153056 -394.910144876 -394.910144876 Force two-norm initial, final = 0.64813 6.603e-10 Force max component initial, final = 0.617843 2.57703e-10 Final line search alpha, max atom move = 1 2.57703e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9273 | 0.9273 | 0.9273 | 0.0 | 84.07 Neigh | 0.053077 | 0.053077 | 0.053077 | 0.0 | 4.81 Comm | 0.036627 | 0.036627 | 0.036627 | 0.0 | 3.32 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00086355 | 0.00086355 | 0.00086355 | 0.0 | 0.08 Other | | 0.08492 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 2086621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086621 -394.98667 -394.98667 -153.51954 127.42264 -88.070384 -499.91088 -394.98667 0 2086700 -394.99053 -394.99053 -11.726108 -8.0791434 -9.9298113 -17.169369 -394.99053 0 2086800 -394.99057 -394.99057 -0.024394446 0.65104655 0.32586905 -1.0500989 -394.99057 0 2086900 -394.99057 -394.99057 0.14415958 0.35279242 0.11514215 -0.035455832 -394.99057 0 2087000 -394.99057 -394.99057 -0.00044692571 0.0041525101 -0.0068134061 0.0013201189 -394.99057 0 2087100 -394.99057 -394.99057 0.00061486383 0.00052247881 0.00077428986 0.00054782281 -394.99057 0 2087200 -394.99057 -394.99057 -3.8462404e-06 -6.1523821e-06 -2.9801138e-06 -2.4062252e-06 -394.99057 0 2087300 -394.99057 -394.99057 -1.3701036e-07 -7.8160573e-08 -6.5921661e-08 -2.6694885e-07 -394.99057 0 2087400 -394.99057 -394.99057 5.1160443e-09 7.2080432e-09 3.0450596e-09 5.0950302e-09 -394.99057 0 2087500 -394.99057 -394.99057 -3.4401996e-09 -2.6046645e-09 -3.3739783e-09 -4.341956e-09 -394.99057 0 2087522 -394.99057 -394.99057 -1.2871747e-09 -1.308891e-09 -1.1058559e-09 -1.4467774e-09 -394.99057 0 Loop time of 1.33488 on 1 procs for 901 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.986673485 -394.990571304 -394.990571304 Force two-norm initial, final = 0.650161 3.04054e-12 Force max component initial, final = 0.60089 1.73942e-12 Final line search alpha, max atom move = 1 1.73942e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1253 | 1.1253 | 1.1253 | 0.0 | 84.30 Neigh | 0.040117 | 0.040117 | 0.040117 | 0.0 | 3.01 Comm | 0.0369 | 0.0369 | 0.0369 | 0.0 | 2.76 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.06 Other | | 0.1316 | | | 9.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 2087522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087522 -395.0725 -395.0725 -134.58776 201.02746 -97.104901 -507.68584 -395.0725 0 2087600 -395.07654 -395.07654 -14.521101 -32.802582 -16.141188 5.3804662 -395.07654 0 2087700 -395.07659 -395.07659 1.5779027 1.8872804 1.7232211 1.1232066 -395.07659 0 2087800 -395.07659 -395.07659 0.11724041 0.4165231 0.24103932 -0.3058412 -395.07659 0 2087900 -395.07659 -395.07659 -0.065110521 -0.042792753 -0.072304821 -0.080233988 -395.07659 0 2088000 -395.07659 -395.07659 0.013040424 0.0069623166 0.013544916 0.018614039 -395.07659 0 2088100 -395.07659 -395.07659 -0.0024031893 -0.0065671702 -0.0089658654 0.0083234677 -395.07659 0 2088200 -395.07659 -395.07659 -0.00013738639 0.00053097899 0.00019122941 -0.0011343676 -395.07659 0 2088300 -395.07659 -395.07659 2.5782011e-05 7.9484665e-06 -7.3204931e-06 7.6718059e-05 -395.07659 0 2088312 -395.07659 -395.07659 -2.0413806e-05 -9.0836268e-05 -8.6377801e-05 0.00011597265 -395.07659 0 Loop time of 1.29777 on 1 procs for 790 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.072497901 -395.076593693 -395.076593693 Force two-norm initial, final = 0.687907 2.11971e-07 Force max component initial, final = 0.610062 1.39406e-07 Final line search alpha, max atom move = 1 1.39406e-07 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0901 | 1.0901 | 1.0901 | 0.0 | 84.00 Neigh | 0.050709 | 0.050709 | 0.050709 | 0.0 | 3.91 Comm | 0.034342 | 0.034342 | 0.034342 | 0.0 | 2.65 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.06 Other | | 0.1217 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 2088312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088312 -395.15926 -395.15926 -157.21183 100.17291 -85.610226 -486.19816 -395.15926 0 2088400 -395.16266 -395.16266 3.8589169 7.7559167 4.6555662 -0.83473238 -395.16266 0 2088500 -395.16267 -395.16267 0.14423519 0.1638464 0.12839033 0.14046884 -395.16267 0 2088600 -395.16267 -395.16267 0.38527824 0.45541201 0.38138138 0.31904133 -395.16267 0 2088700 -395.16267 -395.16267 0.0019409515 0.0060678215 0.00073230302 -0.00097727013 -395.16267 0 2088800 -395.16267 -395.16267 0.0015749159 0.0090593809 -0.0019713125 -0.0023633209 -395.16267 0 2088900 -395.16267 -395.16267 0.0034603632 0.002686222 0.0034861698 0.0042086976 -395.16267 0 2089000 -395.16267 -395.16267 -1.3999558e-05 -0.00021310132 -0.00040533246 0.0005764351 -395.16267 0 2089097 -395.16267 -395.16267 6.1567506e-08 2.4293332e-07 2.722826e-07 -3.305134e-07 -395.16267 0 Loop time of 1.10822 on 1 procs for 785 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.15926004 -395.162671561 -395.162671561 Force two-norm initial, final = 0.62713 3.62473e-09 Force max component initial, final = 0.584109 7.73982e-10 Final line search alpha, max atom move = 1 7.73982e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93243 | 0.93243 | 0.93243 | 0.0 | 84.14 Neigh | 0.051886 | 0.051886 | 0.051886 | 0.0 | 4.68 Comm | 0.036114 | 0.036114 | 0.036114 | 0.0 | 3.26 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.07 Other | | 0.08687 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 2089097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089097 -395.24007 -395.24007 -226.35033 -116.27161 -76.895528 -485.88386 -395.24007 0 2089100 -395.24034 -395.24034 223.53316 148.7463 114.74716 407.10603 -395.24034 0 2089200 -395.24336 -395.24336 -5.9832439 5.6174012 -15.20016 -8.3669732 -395.24336 0 2089300 -395.24338 -395.24338 0.61683679 0.24509339 1.4306428 0.17477414 -395.24338 0 2089400 -395.24338 -395.24338 -0.20391737 -0.099821379 -0.53436053 0.022429816 -395.24338 0 2089500 -395.24338 -395.24338 -0.049751039 -0.046551415 -0.063310926 -0.039390776 -395.24338 0 2089600 -395.24338 -395.24338 0.11297686 0.13471613 0.11583669 0.088377751 -395.24338 0 2089700 -395.24338 -395.24338 0.0001927624 0.00032101071 0.00035777563 -0.00010049915 -395.24338 0 2089800 -395.24338 -395.24338 3.5987786e-06 1.4587591e-05 -3.1767227e-06 -6.1453291e-07 -395.24338 0 2089900 -395.24338 -395.24338 7.7577632e-08 1.313053e-07 4.7262485e-07 -3.7119726e-07 -395.24338 0 2090000 -395.24338 -395.24338 1.6507904e-08 -1.3190058e-08 2.3265759e-08 3.9448012e-08 -395.24338 0 2090071 -395.24338 -395.24338 1.3891606e-10 -9.1869193e-11 2.1141866e-10 2.9719873e-10 -395.24338 0 Loop time of 1.42289 on 1 procs for 974 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240068373 -395.243381521 -395.243381521 Force two-norm initial, final = 0.628786 1.73247e-12 Force max component initial, final = 0.583599 3.84272e-13 Final line search alpha, max atom move = 1 3.84272e-13 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2289 | 1.2289 | 1.2289 | 0.0 | 86.37 Neigh | 0.045191 | 0.045191 | 0.045191 | 0.0 | 3.18 Comm | 0.027171 | 0.027171 | 0.027171 | 0.0 | 1.91 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.02 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.07 Other | | 0.1204 | | | 8.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 104 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 : 2090071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090071 -395.31233 -395.31233 -308.319 -315.89677 -82.190324 -526.86992 -395.31233 0 2090100 -395.316 -395.316 -7.1359171 -0.21549449 10.260154 -31.452411 -395.316 0 2090200 -395.31635 -395.31635 -3.8668503 -11.815283 -1.4140198 1.6287522 -395.31635 0 2090300 -395.31635 -395.31635 0.36680832 -0.15296587 0.31086366 0.94252717 -395.31635 0 2090400 -395.31635 -395.31635 0.27124863 0.15293338 0.45359768 0.20721482 -395.31635 0 2090500 -395.31635 -395.31635 0.14385952 0.086528219 0.25528226 0.089768076 -395.31635 0 2090600 -395.31635 -395.31635 0.068083346 0.11370616 0.028858771 0.061685104 -395.31635 0 2090700 -395.31635 -395.31635 0.064476169 0.072812555 0.011596567 0.10901938 -395.31635 0 2090800 -395.31635 -395.31635 0.0069451841 0.018012511 0.015564064 -0.012741023 -395.31635 0 2090900 -395.31635 -395.31635 0.00072851467 -0.0059202685 0.011624832 -0.00351902 -395.31635 0 2091000 -395.31635 -395.31635 0.0019374949 0.0054041881 -0.0037182011 0.0041264977 -395.31635 0 2091100 -395.31635 -395.31635 0.0012325956 0.0042764264 0.00051211847 -0.001090758 -395.31635 0 2091200 -395.31635 -395.31635 2.2668588e-05 1.6053684e-05 1.8210524e-05 3.3741557e-05 -395.31635 0 2091300 -395.31635 -395.31635 1.387004e-08 6.5989654e-08 1.6187323e-08 -4.0566857e-08 -395.31635 0 2091322 -395.31635 -395.31635 2.1142597e-08 3.9038968e-08 1.3884505e-08 1.0504318e-08 -395.31635 0 Loop time of 1.85251 on 1 procs for 1251 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.312329934 -395.316354838 -395.316354838 Force two-norm initial, final = 0.764641 5.31215e-11 Force max component initial, final = 0.632639 4.68642e-11 Final line search alpha, max atom move = 1 4.68642e-11 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5482 | 1.5482 | 1.5482 | 0.0 | 83.58 Neigh | 0.098587 | 0.098587 | 0.098587 | 0.0 | 5.32 Comm | 0.049606 | 0.049606 | 0.049606 | 0.0 | 2.68 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0012095 | 0.0012095 | 0.0012095 | 0.0 | 0.07 Other | | 0.1546 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 102 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2091322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091322 -395.37474 -395.37474 -303.89694 -389.34488 -49.557039 -472.78888 -395.37474 0 2091400 -395.37774 -395.37774 -29.094556 6.732813 -28.08851 -65.927972 -395.37774 0 2091500 -395.37779 -395.37779 -0.30178063 -1.8713925 -1.7751258 2.7411764 -395.37779 0 2091600 -395.37779 -395.37779 1.0306685 -0.58361005 0.3112703 3.3643454 -395.37779 0 2091700 -395.37779 -395.37779 -0.038617704 -0.043308974 -0.013637124 -0.058907013 -395.37779 0 2091800 -395.37779 -395.37779 -0.0044167392 -0.084681181 -0.001776028 0.073206992 -395.37779 0 2091900 -395.37779 -395.37779 -0.0048332455 -0.0097357836 -0.0080563513 0.0032923985 -395.37779 0 2092000 -395.37779 -395.37779 0.00054589649 -0.0022788794 -0.00033714489 0.0042537138 -395.37779 0 2092052 -395.37779 -395.37779 -0.0003092221 0.00038580535 -0.00045145737 -0.00086201427 -395.37779 0 Loop time of 1.14 on 1 procs for 730 steps with 116 atoms 60.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.374743435 -395.377794913 -395.377794913 Force two-norm initial, final = 0.75337 1.61252e-06 Force max component initial, final = 0.567466 1.03461e-06 Final line search alpha, max atom move = 1 1.03461e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93868 | 0.93868 | 0.93868 | 0.0 | 82.34 Neigh | 0.072452 | 0.072452 | 0.072452 | 0.0 | 6.36 Comm | 0.02028 | 0.02028 | 0.02028 | 0.0 | 1.78 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.06 Other | | 0.1077 | | | 9.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 2092052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092052 -395.41964 -395.41964 -220.52377 -360.78336 11.240334 -312.02829 -395.41964 0 2092100 -395.4208 -395.4208 2.4076999 -4.13947 40.893315 -29.530746 -395.4208 0 2092200 -395.42086 -395.42086 -1.2025594 2.5750118 -4.8786004 -1.3040895 -395.42086 0 2092300 -395.42086 -395.42086 -0.30811222 -1.5251664 0.22206069 0.37876905 -395.42086 0 2092400 -395.42086 -395.42086 -0.10773868 0.0067206603 -0.076278385 -0.25365832 -395.42086 0 2092500 -395.42086 -395.42086 0.057940616 0.0048830493 0.060363767 0.10857503 -395.42086 0 2092600 -395.42086 -395.42086 -0.017932985 -0.016075829 -0.022186838 -0.015536289 -395.42086 0 2092700 -395.42086 -395.42086 -0.0023398771 -0.0021766146 -0.0019436534 -0.0028993632 -395.42086 0 2092800 -395.42086 -395.42086 -1.6353752e-06 -2.2508897e-06 -1.654989e-05 1.3894654e-05 -395.42086 0 2092900 -395.42086 -395.42086 1.629112e-09 -9.1527862e-08 8.7893935e-08 8.5212637e-09 -395.42086 0 2092975 -395.42086 -395.42086 -1.4424513e-09 -4.585824e-09 -8.0473642e-10 1.0632067e-09 -395.42086 0 Loop time of 1.59194 on 1 procs for 923 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.41963799 -395.42085838 -395.42085838 Force two-norm initial, final = 0.580321 6.36237e-12 Force max component initial, final = 0.432866 5.50245e-12 Final line search alpha, max atom move = 1 5.50245e-12 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4107 | 1.4107 | 1.4107 | 0.0 | 88.61 Neigh | 0.021267 | 0.021267 | 0.021267 | 0.0 | 1.34 Comm | 0.068082 | 0.068082 | 0.068082 | 0.0 | 4.28 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.01 Modify | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.06 Other | | 0.0908 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 2092975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092975 -395.44142 -395.44142 -91.016332 -235.3404 66.772816 -104.48141 -395.44142 0 2093000 -395.44158 -395.44158 3.751991 2.9580239 3.7289534 4.5689956 -395.44158 0 2093100 -395.4416 -395.4416 1.9712267 3.8178504 0.40071331 1.6951163 -395.4416 0 2093200 -395.4416 -395.4416 1.5220421 1.7184456 0.28804077 2.55964 -395.4416 0 2093300 -395.4416 -395.4416 1.1538676 -0.19722791 2.2742569 1.3845738 -395.4416 0 2093400 -395.4416 -395.4416 0.3948847 0.13842197 0.47310345 0.57312867 -395.4416 0 2093500 -395.4416 -395.4416 0.34655476 0.51167271 0.64871136 -0.12071979 -395.4416 0 2093600 -395.4416 -395.4416 0.056841178 -0.034045442 -0.039566084 0.24413506 -395.4416 0 2093700 -395.4416 -395.4416 -0.046029989 -0.0035996711 -0.066165457 -0.068324839 -395.4416 0 2093800 -395.4416 -395.4416 0.0071077577 0.0093124334 0.00077543322 0.011235406 -395.4416 0 2093900 -395.4416 -395.4416 4.2463094e-05 4.2384315e-05 5.6730999e-05 2.827397e-05 -395.4416 0 2094000 -395.4416 -395.4416 2.4272864e-05 2.1034522e-05 3.0081298e-05 2.1702772e-05 -395.4416 0 2094100 -395.4416 -395.4416 1.9719866e-08 2.7937914e-07 -1.7515441e-07 -4.5065132e-08 -395.4416 0 2094200 -395.4416 -395.4416 9.3844128e-11 3.8343686e-09 -1.3529135e-09 -2.1999228e-09 -395.4416 0 2094256 -395.4416 -395.4416 8.6419833e-10 1.5730737e-09 5.4064377e-10 4.7887754e-10 -395.4416 0 Loop time of 1.3711 on 1 procs for 1281 steps with 116 atoms 87.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.441419052 -395.441602359 -395.441602359 Force two-norm initial, final = 0.320484 2.43301e-12 Force max component initial, final = 0.282284 1.88718e-12 Final line search alpha, max atom move = 1 1.88718e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1975 | 1.1975 | 1.1975 | 0.0 | 87.34 Neigh | 0.02218 | 0.02218 | 0.02218 | 0.0 | 1.62 Comm | 0.048471 | 0.048471 | 0.048471 | 0.0 | 3.54 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.02 Modify | 0.0012259 | 0.0012259 | 0.0012259 | 0.0 | 0.09 Other | | 0.1014 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 2094256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094256 -395.4403 -395.4403 53.520496 -51.185374 116.76131 94.985553 -395.4403 0 2094300 -395.44049 -395.44049 -0.41740754 -0.95109879 -1.1631726 0.8620488 -395.44049 0 2094400 -395.4405 -395.4405 -0.18562892 -0.098312205 -0.28381845 -0.1747561 -395.4405 0 2094500 -395.4405 -395.4405 0.11313903 0.4235857 0.3992984 -0.48346699 -395.4405 0 2094600 -395.4405 -395.4405 -0.59304829 -0.052185836 -0.91078756 -0.81617147 -395.4405 0 2094700 -395.4405 -395.4405 0.0041726424 0.018757905 -0.021661017 0.01542104 -395.4405 0 2094800 -395.4405 -395.4405 -0.0026201083 -0.0059959853 0.00012999366 -0.0019943332 -395.4405 0 2094891 -395.4405 -395.4405 0.00049185677 -0.0011298919 0.00060854247 0.0019969198 -395.4405 0 Loop time of 0.714188 on 1 procs for 635 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.440301891 -395.440499029 -395.440499029 Force two-norm initial, final = 0.195585 2.89654e-06 Force max component initial, final = 0.140035 2.39493e-06 Final line search alpha, max atom move = 1 2.39493e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60398 | 0.60398 | 0.60398 | 0.0 | 84.57 Neigh | 0.01272 | 0.01272 | 0.01272 | 0.0 | 1.78 Comm | 0.017103 | 0.017103 | 0.017103 | 0.0 | 2.39 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.02 Modify | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.08 Other | | 0.07969 | | | 11.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 28 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 : 2094891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094891 -395.4654 -395.4654 -163.90103 -81.578347 -195.76617 -214.35858 -395.4654 0 2094900 -395.46573 -395.46573 11.414795 9.7435256 9.3961891 15.104669 -395.46573 0 2095000 -395.46589 -395.46589 -1.5638926 -1.7626407 -2.2719166 -0.65712036 -395.46589 0 2095100 -395.4659 -395.4659 0.04041231 -0.31706971 0.3401179 0.098188734 -395.4659 0 2095200 -395.4659 -395.4659 -0.024612215 0.0019104027 0.0085899621 -0.08433701 -395.4659 0 2095300 -395.4659 -395.4659 -0.0016567628 0.0013350578 -0.0068898055 0.00058445934 -395.4659 0 2095400 -395.4659 -395.4659 -0.0022922302 -0.0043115051 -0.00064467824 -0.0019205072 -395.4659 0 2095500 -395.4659 -395.4659 -0.0079287094 -0.0071628901 -0.0042747102 -0.012348528 -395.4659 0 2095600 -395.4659 -395.4659 0.00071402378 0.00079710512 0.00094229952 0.00040266671 -395.4659 0 2095700 -395.4659 -395.4659 2.1349177e-06 -1.9847133e-05 1.723376e-05 9.0181258e-06 -395.4659 0 2095800 -395.4659 -395.4659 9.0683483e-08 1.690577e-07 5.1811483e-08 5.1181268e-08 -395.4659 0 2095881 -395.4659 -395.4659 4.437532e-09 9.6431362e-09 3.5211155e-09 1.4834424e-10 -395.4659 0 Loop time of 1.59471 on 1 procs for 990 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.465396508 -395.465895412 -395.465895412 Force two-norm initial, final = 0.36697 1.29922e-11 Force max component initial, final = 0.2571 1.15629e-11 Final line search alpha, max atom move = 1 1.15629e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.355 | 1.355 | 1.355 | 0.0 | 84.97 Neigh | 0.036871 | 0.036871 | 0.036871 | 0.0 | 2.31 Comm | 0.042016 | 0.042016 | 0.042016 | 0.0 | 2.63 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.00096083 | 0.00096083 | 0.00096083 | 0.0 | 0.06 Other | | 0.1597 | | | 10.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 56 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 : 2095881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095881 -395.44449 -395.44449 152.55511 93.859055 155.75905 208.04723 -395.44449 0 2095900 -395.4449 -395.4449 22.54419 -12.291289 50.410054 29.513804 -395.4449 0 2096000 -395.44496 -395.44496 -0.52652761 -0.82562086 -0.29625578 -0.45770618 -395.44496 0 2096100 -395.44496 -395.44496 1.5149009 1.5759122 1.6999681 1.2688225 -395.44496 0 2096200 -395.44496 -395.44496 -0.13768982 -0.22536454 -0.16628648 -0.021418455 -395.44496 0 2096300 -395.44496 -395.44496 -0.032872002 0.0085326561 -0.13453466 0.027385992 -395.44496 0 2096400 -395.44496 -395.44496 0.065177685 0.045052251 0.12896563 0.021515176 -395.44496 0 2096500 -395.44496 -395.44496 0.051578925 -0.13095886 0.1010694 0.18462624 -395.44496 0 2096600 -395.44496 -395.44496 0.001103864 0.0009965038 0.0032467404 -0.00093165221 -395.44496 0 2096700 -395.44496 -395.44496 -0.0001500965 0.00034849086 -0.00052876752 -0.00027001283 -395.44496 0 2096800 -395.44496 -395.44496 -2.5311343e-05 -2.5671845e-05 -2.4008208e-05 -2.6253976e-05 -395.44496 0 2096900 -395.44496 -395.44496 -7.7178155e-06 -1.4976352e-05 -3.649121e-06 -4.5279739e-06 -395.44496 0 2097000 -395.44496 -395.44496 -1.5094401e-08 -7.5853926e-09 -1.108422e-07 7.314439e-08 -395.44496 0 2097100 -395.44496 -395.44496 6.9943005e-09 6.1310821e-09 5.4951456e-09 9.3566737e-09 -395.44496 0 2097101 -395.44496 -395.44496 4.7319478e-09 8.815384e-09 4.8689878e-09 5.1147145e-10 -395.44496 0 Loop time of 1.71529 on 1 procs for 1220 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.44448791 -395.444961106 -395.444961106 Force two-norm initial, final = 0.337458 1.2348e-11 Force max component initial, final = 0.249481 1.05731e-11 Final line search alpha, max atom move = 1 1.05731e-11 Iterations, force evaluations = 1220 2440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.446 | 1.446 | 1.446 | 0.0 | 84.30 Neigh | 0.038328 | 0.038328 | 0.038328 | 0.0 | 2.23 Comm | 0.031403 | 0.031403 | 0.031403 | 0.0 | 1.83 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.07 Other | | 0.1981 | | | 11.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 2097101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097101 -395.40285 -395.40285 216.22364 156.41262 201.78374 290.47455 -395.40285 0 2097200 -395.40363 -395.40363 -6.844718 -4.7394801 -11.3976 -4.3970734 -395.40363 0 2097300 -395.40364 -395.40364 -0.20782603 -0.6079893 -0.058915026 0.043426242 -395.40364 0 2097400 -395.40364 -395.40364 0.90696922 0.80502316 0.94491694 0.97096756 -395.40364 0 2097500 -395.40364 -395.40364 0.02985591 0.025753696 0.014569049 0.049244983 -395.40364 0 2097600 -395.40364 -395.40364 0.030972253 0.0060775651 0.018921578 0.067917617 -395.40364 0 2097653 -395.40364 -395.40364 0.0047594749 0.0026738323 0.0052423441 0.0063622484 -395.40364 0 Loop time of 1.0651 on 1 procs for 552 steps with 116 atoms 50.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.402847847 -395.403636016 -395.403636016 Force two-norm initial, final = 0.470662 1.20761e-05 Force max component initial, final = 0.348385 7.63133e-06 Final line search alpha, max atom move = 1 7.63133e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90008 | 0.90008 | 0.90008 | 0.0 | 84.51 Neigh | 0.034307 | 0.034307 | 0.034307 | 0.0 | 3.22 Comm | 0.058483 | 0.058483 | 0.058483 | 0.0 | 5.49 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.05 Other | | 0.07157 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 46 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 : 2097653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097653 -395.34501 -395.34501 245.62401 163.94925 215.32503 357.59773 -395.34501 0 2097700 -395.3462 -395.3462 -1.6513536 -3.9456004 1.6799321 -2.6883924 -395.3462 0 2097800 -395.34627 -395.34627 0.94364728 3.6056397 -0.12354504 -0.65115281 -395.34627 0 2097900 -395.34627 -395.34627 0.46627244 0.35963539 0.23130749 0.80787444 -395.34627 0 2098000 -395.34627 -395.34627 -0.15005722 -0.13672822 -0.18594676 -0.1274967 -395.34627 0 2098100 -395.34627 -395.34627 -0.055228629 -0.081102546 -0.0034372138 -0.081146128 -395.34627 0 2098200 -395.34627 -395.34627 -0.0065943326 -0.015431148 -0.014095254 0.0097434044 -395.34627 0 2098300 -395.34627 -395.34627 -0.034099507 -0.034626912 -0.045014308 -0.022657301 -395.34627 0 2098400 -395.34627 -395.34627 -0.0042658663 -0.01385525 -0.0057646349 0.0068222858 -395.34627 0 2098500 -395.34627 -395.34627 1.0174104e-05 6.2282937e-05 5.1749755e-06 -3.6935601e-05 -395.34627 0 2098600 -395.34627 -395.34627 3.0768229e-06 -4.848293e-06 5.9029036e-06 8.1758582e-06 -395.34627 0 2098700 -395.34627 -395.34627 6.7193096e-08 3.2174637e-07 -1.7695841e-07 5.6791323e-08 -395.34627 0 2098800 -395.34627 -395.34627 -1.0614432e-09 -2.6754138e-09 -2.5472562e-09 2.0383403e-09 -395.34627 0 2098871 -395.34627 -395.34627 -7.1287747e-10 9.7929311e-10 -5.3902238e-10 -2.5789031e-09 -395.34627 0 Loop time of 1.80187 on 1 procs for 1218 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.345009536 -395.346274106 -395.346274106 Force two-norm initial, final = 0.546848 3.73296e-12 Force max component initial, final = 0.428998 3.09405e-12 Final line search alpha, max atom move = 1 3.09405e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5859 | 1.5859 | 1.5859 | 0.0 | 88.01 Neigh | 0.056887 | 0.056887 | 0.056887 | 0.0 | 3.16 Comm | 0.031481 | 0.031481 | 0.031481 | 0.0 | 1.75 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.001164 | 0.001164 | 0.001164 | 0.0 | 0.06 Other | | 0.1262 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2098871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098871 -395.28144 -395.28144 280.12235 189.32479 213.21202 437.83023 -395.28144 0 2098900 -395.28342 -395.28342 61.483052 44.458917 33.518335 106.4719 -395.28342 0 2099000 -395.28361 -395.28361 -2.7568018 6.5935157 -2.5015342 -12.362387 -395.28361 0 2099100 -395.28361 -395.28361 -0.11753808 0.66120564 -0.68795654 -0.32586335 -395.28361 0 2099200 -395.28361 -395.28361 0.1753267 0.23547583 0.20762112 0.082883151 -395.28361 0 2099300 -395.28361 -395.28361 0.047903443 -0.022122601 -0.015981359 0.18181429 -395.28361 0 2099400 -395.28361 -395.28361 0.021010706 0.071065977 -0.024884075 0.016850215 -395.28361 0 2099487 -395.28361 -395.28361 0.013629818 0.018648511 0.012847587 0.009393356 -395.28361 0 Loop time of 0.997765 on 1 procs for 616 steps with 116 atoms 62.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.281439995 -395.283609683 -395.283609683 Force two-norm initial, final = 0.639539 3.12748e-05 Force max component initial, final = 0.525409 2.23852e-05 Final line search alpha, max atom move = 1 2.23852e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73694 | 0.73694 | 0.73694 | 0.0 | 73.86 Neigh | 0.071403 | 0.071403 | 0.071403 | 0.0 | 7.16 Comm | 0.062989 | 0.062989 | 0.062989 | 0.0 | 6.31 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.06 Other | | 0.1257 | | | 12.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 78 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 : 2099487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099487 -395.22297 -395.22297 239.67161 140.37437 206.01339 372.62706 -395.22297 0 2099500 -395.22423 -395.22423 14.967574 24.491395 -3.2423381 23.653666 -395.22423 0 2099600 -395.22454 -395.22454 -0.57476026 -0.27800385 -1.0240106 -0.42226633 -395.22454 0 2099700 -395.22454 -395.22454 0.19721848 -0.44731792 -0.18342328 1.2223966 -395.22454 0 2099800 -395.22454 -395.22454 0.021491738 0.062156861 0.07280741 -0.070489057 -395.22454 0 2099900 -395.22454 -395.22454 -0.10277802 -0.1991708 -0.052725274 -0.056437999 -395.22454 0 2100000 -395.22454 -395.22454 -0.0076323476 -0.033999387 0.010380951 0.00072139297 -395.22454 0 2100100 -395.22454 -395.22454 -0.016790938 -0.014673313 -0.01573679 -0.019962712 -395.22454 0 2100200 -395.22454 -395.22454 0.011698434 -0.00076146691 -0.011960754 0.047817523 -395.22454 0 2100300 -395.22454 -395.22454 2.8343428e-05 6.9225019e-05 -4.0849244e-05 5.665451e-05 -395.22454 0 2100400 -395.22454 -395.22454 -3.633264e-06 -2.1295837e-06 -6.1921098e-06 -2.5780983e-06 -395.22454 0 2100500 -395.22454 -395.22454 6.4039006e-07 1.1622795e-06 3.3928879e-07 4.1960189e-07 -395.22454 0 2100588 -395.22454 -395.22454 2.8587752e-08 2.6283643e-08 -2.882641e-09 6.2362253e-08 -395.22454 0 Loop time of 1.55504 on 1 procs for 1101 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.222971772 -395.224543637 -395.224543637 Force two-norm initial, final = 0.548438 8.42946e-11 Force max component initial, final = 0.447329 7.48694e-11 Final line search alpha, max atom move = 1 7.48694e-11 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.325 | 1.325 | 1.325 | 0.0 | 85.21 Neigh | 0.047852 | 0.047852 | 0.047852 | 0.0 | 3.08 Comm | 0.044477 | 0.044477 | 0.044477 | 0.0 | 2.86 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0010715 | 0.0010715 | 0.0010715 | 0.0 | 0.07 Other | | 0.1364 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 2100588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100588 -395.17124 -395.17124 168.83321 64.022471 173.74839 268.72878 -395.17124 0 2100600 -395.17183 -395.17183 -94.113047 -126.56848 -52.3628 -103.40785 -395.17183 0 2100700 -395.17201 -395.17201 -4.4945932 2.205569 -10.35592 -5.3334282 -395.17201 0 2100800 -395.17202 -395.17202 -1.4906709 -2.2183321 -0.88272697 -1.3709538 -395.17202 0 2100900 -395.17202 -395.17202 0.035971555 0.15181451 0.011728477 -0.055628322 -395.17202 0 2101000 -395.17202 -395.17202 0.018310574 0.072697306 -0.080788211 0.063022627 -395.17202 0 2101100 -395.17202 -395.17202 0.096946859 0.13366603 0.096884623 0.060289925 -395.17202 0 2101200 -395.17202 -395.17202 0.0006080878 -0.0018974634 -0.00052170574 0.0042434326 -395.17202 0 2101300 -395.17202 -395.17202 0.00012981467 0.00013000391 0.00012589106 0.00013354905 -395.17202 0 2101400 -395.17202 -395.17202 1.8545129e-07 1.8685775e-07 -8.3213811e-08 4.5270994e-07 -395.17202 0 2101425 -395.17202 -395.17202 -4.6866751e-09 1.1399484e-07 -6.3530465e-08 -6.4524401e-08 -395.17202 0 Loop time of 1.31869 on 1 procs for 837 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.171237984 -395.172015472 -395.172015472 Force two-norm initial, final = 0.398009 1.79566e-10 Force max component initial, final = 0.322708 1.36929e-10 Final line search alpha, max atom move = 1 1.36929e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1294 | 1.1294 | 1.1294 | 0.0 | 85.65 Neigh | 0.02974 | 0.02974 | 0.02974 | 0.0 | 2.26 Comm | 0.023177 | 0.023177 | 0.023177 | 0.0 | 1.76 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.06 Other | | 0.1354 | | | 10.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 2101425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101425 -395.13018 -395.13018 107.92922 18.855585 109.64907 195.28302 -395.13018 0 2101500 -395.13055 -395.13055 3.7965999 12.789864 -2.1291322 0.72906784 -395.13055 0 2101600 -395.13055 -395.13055 -0.48170069 -0.11670888 -0.39301882 -0.93537438 -395.13055 0 2101700 -395.13055 -395.13055 -0.11267895 -0.10956217 -0.028248784 -0.20022591 -395.13055 0 2101800 -395.13055 -395.13055 0.19554363 0.28684542 0.23729346 0.062492021 -395.13055 0 2101900 -395.13055 -395.13055 0.035839664 0.028103809 0.047114657 0.032300526 -395.13055 0 2102000 -395.13055 -395.13055 0.017151585 0.00034377846 0.039264699 0.011846278 -395.13055 0 2102083 -395.13055 -395.13055 -0.06273825 -0.072387488 -0.057234616 -0.058592647 -395.13055 0 Loop time of 1.16298 on 1 procs for 658 steps with 116 atoms 55.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.130181462 -395.130554471 -395.130554471 Force two-norm initial, final = 0.273421 0.000139603 Force max component initial, final = 0.234567 8.69671e-05 Final line search alpha, max atom move = 1 8.69671e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99916 | 0.99916 | 0.99916 | 0.0 | 85.91 Neigh | 0.031129 | 0.031129 | 0.031129 | 0.0 | 2.68 Comm | 0.056025 | 0.056025 | 0.056025 | 0.0 | 4.82 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.06 Other | | 0.07591 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 2102083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102083 -395.10428 -395.10428 48.154908 -9.4489146 26.294451 127.61919 -395.10428 0 2102100 -395.10437 -395.10437 -3.3181313 -1.1525302 -12.214986 3.4131224 -395.10437 0 2102200 -395.1044 -395.1044 0.0042787081 -0.14035117 0.3126537 -0.1594664 -395.1044 0 2102300 -395.1044 -395.1044 0.11874223 0.011539457 0.18523344 0.15945378 -395.1044 0 2102400 -395.1044 -395.1044 -0.083475351 0.14690826 -0.17080601 -0.22652831 -395.1044 0 2102485 -395.1044 -395.1044 0.0051472674 0.010345555 0.0238926 -0.018796353 -395.1044 0 Loop time of 0.632326 on 1 procs for 402 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.104283297 -395.104404975 -395.104404975 Force two-norm initial, final = 0.158219 4.11247e-05 Force max component initial, final = 0.153318 2.87069e-05 Final line search alpha, max atom move = 1 2.87069e-05 Iterations, force evaluations = 402 804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51988 | 0.51988 | 0.51988 | 0.0 | 82.22 Neigh | 0.055686 | 0.055686 | 0.055686 | 0.0 | 8.81 Comm | 0.011345 | 0.011345 | 0.011345 | 0.0 | 1.79 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.07 Other | | 0.04491 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 36 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 : 2102485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102485 -395.09539 -395.09539 -14.023818 -36.231863 -61.421019 55.581429 -395.09539 0 2102500 -395.09542 -395.09542 0.88178853 1.3331284 0.47892223 0.83331497 -395.09542 0 2102600 -395.09543 -395.09543 -0.43711916 -0.34605196 -0.61523088 -0.35007464 -395.09543 0 2102700 -395.09543 -395.09543 -0.047322972 -0.14868289 0.048120108 -0.041406132 -395.09543 0 2102800 -395.09543 -395.09543 -0.20701487 -0.35297954 0.086229373 -0.35429445 -395.09543 0 2102900 -395.09543 -395.09543 -0.004248094 -0.0022580065 -0.0070554969 -0.0034307785 -395.09543 0 2103000 -395.09543 -395.09543 0.00099103582 0.00011494423 0.0028940219 -3.5858679e-05 -395.09543 0 2103100 -395.09543 -395.09543 0.00028789108 0.0014230168 -0.00050250009 -5.6843425e-05 -395.09543 0 2103200 -395.09543 -395.09543 0.00063407346 -0.0014072705 0.0022940381 0.0010154528 -395.09543 0 2103300 -395.09543 -395.09543 -6.7782999e-07 -1.0559996e-06 -6.5420074e-06 5.5645171e-06 -395.09543 0 2103400 -395.09543 -395.09543 -2.7734924e-07 -3.3180533e-07 -2.3624346e-07 -2.6399892e-07 -395.09543 0 2103500 -395.09543 -395.09543 -2.9369102e-09 -4.0669608e-09 -1.3724276e-09 -3.3713424e-09 -395.09543 0 2103521 -395.09543 -395.09543 -1.2224869e-09 -8.8766847e-10 7.2473709e-10 -3.5045294e-09 -395.09543 0 Loop time of 1.69033 on 1 procs for 1036 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.095390531 -395.095429046 -395.095429046 Force two-norm initial, final = 0.109939 4.89076e-12 Force max component initial, final = 0.0737954 4.21006e-12 Final line search alpha, max atom move = 1 4.21006e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5138 | 1.5138 | 1.5138 | 0.0 | 89.55 Neigh | 0.00649 | 0.00649 | 0.00649 | 0.0 | 0.38 Comm | 0.027173 | 0.027173 | 0.027173 | 0.0 | 1.61 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0011022 | 0.0011022 | 0.0011022 | 0.0 | 0.07 Other | | 0.1416 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 14 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 : 2103521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103521 -395.10241 -395.10241 -80.803978 -75.369412 -138.96337 -28.079152 -395.10241 0 2103600 -395.10259 -395.10259 -0.45471474 1.5440904 -1.1053301 -1.8029045 -395.10259 0 2103700 -395.10259 -395.10259 -1.5047697 -1.8941328 -1.5765124 -1.0436638 -395.10259 0 2103800 -395.10259 -395.10259 0.44110447 0.93907679 0.53979202 -0.15555539 -395.10259 0 2103900 -395.10259 -395.10259 -0.38001317 -0.32030995 -0.33822301 -0.48150654 -395.10259 0 2104000 -395.10259 -395.10259 -0.054437688 -0.033942689 -0.014494621 -0.11487575 -395.10259 0 2104100 -395.10259 -395.10259 -0.067959999 -0.079815143 -0.088748811 -0.035316044 -395.10259 0 2104200 -395.10259 -395.10259 0.00037644124 -0.00044133002 0.0012856057 0.00028504806 -395.10259 0 2104282 -395.10259 -395.10259 0.00033789896 0.00011024333 0.00058946042 0.00031399312 -395.10259 0 Loop time of 1.24388 on 1 procs for 761 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.10241419 -395.102590638 -395.102590638 Force two-norm initial, final = 0.197181 8.22864e-07 Force max component initial, final = 0.166956 7.0819e-07 Final line search alpha, max atom move = 1 7.0819e-07 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0405 | 1.0405 | 1.0405 | 0.0 | 83.65 Neigh | 0.0029321 | 0.0029321 | 0.0029321 | 0.0 | 0.24 Comm | 0.045929 | 0.045929 | 0.045929 | 0.0 | 3.69 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.0007453 | 0.0007453 | 0.0007453 | 0.0 | 0.06 Other | | 0.1536 | | | 12.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15628 ave 15628 max 15628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15628 Ave neighs/atom = 134.724 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 : 2104282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104282 -395.12221 -395.12221 -148.46376 -129.96325 -188.39098 -127.03704 -395.12221 0 2104300 -395.12273 -395.12273 -3.0923038 -12.158537 3.8883869 -1.0067612 -395.12273 0 2104400 -395.12279 -395.12279 0.64267657 -2.1703411 1.1660402 2.9323306 -395.12279 0 2104500 -395.12279 -395.12279 -0.024233267 -0.20314434 0.11919938 0.011245156 -395.12279 0 2104600 -395.12279 -395.12279 -0.069213172 0.0066555203 -0.096957418 -0.11733762 -395.12279 0 2104700 -395.12279 -395.12279 0.009115018 0.01440301 0.014442127 -0.0015000823 -395.12279 0 2104800 -395.12279 -395.12279 0.0045292329 0.0017650833 -0.0020430901 0.013865705 -395.12279 0 2104900 -395.12279 -395.12279 0.020154547 0.031139712 0.022552606 0.0067713237 -395.12279 0 2105000 -395.12279 -395.12279 0.00058652995 0.0057508799 0.0049607397 -0.0089520298 -395.12279 0 2105100 -395.12279 -395.12279 0.0010875232 0.00091735402 0.001458264 0.00088695164 -395.12279 0 2105200 -395.12279 -395.12279 2.5367002e-06 -3.6590214e-06 1.3775222e-05 -2.5061002e-06 -395.12279 0 2105271 -395.12279 -395.12279 -1.4664342e-05 -2.3215046e-05 -1.2784484e-05 -7.9934979e-06 -395.12279 0 Loop time of 1.43522 on 1 procs for 989 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122211354 -395.122794865 -395.122794865 Force two-norm initial, final = 0.321774 3.43051e-08 Force max component initial, final = 0.226311 2.78836e-08 Final line search alpha, max atom move = 1 2.78836e-08 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2233 | 1.2233 | 1.2233 | 0.0 | 85.23 Neigh | 0.064091 | 0.064091 | 0.064091 | 0.0 | 4.47 Comm | 0.043581 | 0.043581 | 0.043581 | 0.0 | 3.04 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.07 Other | | 0.103 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 Neighbor list builds = 52 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 : 2105271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105271 -395.15187 -395.15187 -220.76277 -201.38484 -207.72363 -253.17985 -395.15187 0 2105300 -395.15323 -395.15323 -8.787476 -0.36270205 -28.757101 2.7573748 -395.15323 0 2105400 -395.15336 -395.15336 -1.1267857 -2.9586205 -3.4761464 3.0544098 -395.15336 0 2105500 -395.15337 -395.15337 -0.9423723 -3.4516197 0.022075764 0.60242706 -395.15337 0 2105600 -395.15337 -395.15337 0.22554722 0.1149409 0.48316329 0.078537471 -395.15337 0 2105700 -395.15337 -395.15337 0.025640124 0.021702596 0.023078762 0.032139012 -395.15337 0 2105800 -395.15337 -395.15337 0.034934485 0.014634642 0.044116061 0.046052752 -395.15337 0 2105900 -395.15337 -395.15337 0.0026230352 -0.0001803092 -0.0030772069 0.011126622 -395.15337 0 2105950 -395.15337 -395.15337 0.0014133062 0.0027863124 0.0023367322 -0.00088312587 -395.15337 0 Loop time of 1.58179 on 1 procs for 679 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151867193 -395.153367431 -395.153367431 Force two-norm initial, final = 0.473279 4.5482e-06 Force max component initial, final = 0.304066 3.34562e-06 Final line search alpha, max atom move = 1 3.34562e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3099 | 1.3099 | 1.3099 | 0.0 | 82.81 Neigh | 0.093862 | 0.093862 | 0.093862 | 0.0 | 5.93 Comm | 0.078335 | 0.078335 | 0.078335 | 0.0 | 4.95 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.016468 | 0.016468 | 0.016468 | 0.0 | 1.04 Other | | 0.08301 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 2105950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105950 -395.18937 -395.18937 -246.51208 -214.88569 -219.44707 -305.20348 -395.18937 0 2106000 -395.19099 -395.19099 -25.950085 -37.792948 -14.708381 -25.348925 -395.19099 0 2106100 -395.19104 -395.19104 0.59874838 0.50809997 0.70956233 0.57858284 -395.19104 0 2106200 -395.19104 -395.19104 -0.37336211 -0.32773103 -0.4785896 -0.31376569 -395.19104 0 2106300 -395.19104 -395.19104 -0.95916821 -1.0179501 -1.1442071 -0.7153475 -395.19104 0 2106400 -395.19104 -395.19104 -0.094182327 -0.10504015 -0.022399 -0.15510783 -395.19104 0 2106500 -395.19104 -395.19104 -0.11387482 0.049743725 -0.2520419 -0.13932629 -395.19104 0 2106600 -395.19104 -395.19104 0.11579614 0.14175452 0.1486383 0.056995587 -395.19104 0 2106700 -395.19104 -395.19104 0.015523251 0.0043668048 0.028016558 0.014186391 -395.19104 0 2106800 -395.19104 -395.19104 0.0019976269 0.0011288261 0.0064178095 -0.0015537549 -395.19104 0 2106900 -395.19104 -395.19104 -3.5032799e-05 -0.0001682025 0.00015567363 -9.2569527e-05 -395.19104 0 2107000 -395.19104 -395.19104 0.00023631886 0.00015024702 0.00037303583 0.00018567371 -395.19104 0 2107100 -395.19104 -395.19104 -3.3581361e-07 -2.9564718e-07 -3.9623152e-07 -3.1556214e-07 -395.19104 0 2107200 -395.19104 -395.19104 3.1893631e-09 5.3517781e-10 5.5008432e-09 3.5320683e-09 -395.19104 0 2107239 -395.19104 -395.19104 -1.0617283e-09 -4.6683303e-09 -1.1418068e-09 2.6249521e-09 -395.19104 0 Loop time of 2.78862 on 1 procs for 1289 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189373221 -395.191041103 -395.191041103 Force two-norm initial, final = 0.532329 9.81014e-12 Force max component initial, final = 0.366411 5.60318e-12 Final line search alpha, max atom move = 1 5.60318e-12 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.473 | 2.473 | 2.473 | 0.0 | 88.68 Neigh | 0.049027 | 0.049027 | 0.049027 | 0.0 | 1.76 Comm | 0.037653 | 0.037653 | 0.037653 | 0.0 | 1.35 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.05 Other | | 0.2272 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 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 : 2107239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107239 -395.22435 -395.22435 -195.69897 -145.69795 -220.8429 -220.55607 -395.22435 0 2107300 -395.22509 -395.22509 -5.4318283 -13.945795 2.9775101 -5.3271997 -395.22509 0 2107400 -395.22511 -395.22511 -0.25959698 0.4701382 -0.91917558 -0.32975356 -395.22511 0 2107500 -395.22511 -395.22511 -0.3815807 -0.3198946 -0.14554425 -0.67930325 -395.22511 0 2107600 -395.22511 -395.22511 -0.11760213 -0.014054513 -0.30225858 -0.036493293 -395.22511 0 2107700 -395.22511 -395.22511 -0.00064799646 -0.0011825142 -0.0032575832 0.002496108 -395.22511 0 2107800 -395.22511 -395.22511 -3.873511e-05 -4.5376468e-05 -3.1704476e-05 -3.9124387e-05 -395.22511 0 2107900 -395.22511 -395.22511 -6.6223726e-07 2.2882469e-06 4.3441359e-07 -4.7093723e-06 -395.22511 0 2107942 -395.22511 -395.22511 -2.2921847e-09 3.8690815e-09 8.8821198e-09 -1.9627755e-08 -395.22511 0 Loop time of 1.1044 on 1 procs for 703 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.224346102 -395.225109826 -395.225109826 Force two-norm initial, final = 0.421036 1.43912e-10 Force max component initial, final = 0.265035 2.9733e-11 Final line search alpha, max atom move = 1 2.9733e-11 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96777 | 0.96777 | 0.96777 | 0.0 | 87.63 Neigh | 0.018473 | 0.018473 | 0.018473 | 0.0 | 1.67 Comm | 0.03138 | 0.03138 | 0.03138 | 0.0 | 2.84 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.06 Other | | 0.08594 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 2107942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107942 -395.24669 -395.24669 -146.92437 -83.227483 -192.28107 -165.26456 -395.24669 0 2108000 -395.2471 -395.2471 -0.71126525 6.0450962 -5.4296573 -2.7492346 -395.2471 0 2108100 -395.24711 -395.24711 -0.43103413 -0.81741503 -0.75660554 0.2809182 -395.24711 0 2108200 -395.24711 -395.24711 -0.28672943 -0.21426013 -0.612724 -0.033204152 -395.24711 0 2108300 -395.24711 -395.24711 0.41769941 0.23276095 0.71733516 0.30300212 -395.24711 0 2108400 -395.24711 -395.24711 -0.0063538832 -0.016006715 0.015446412 -0.018501347 -395.24711 0 2108500 -395.24711 -395.24711 -0.019829389 -0.025743589 -0.0090027835 -0.024741795 -395.24711 0 2108600 -395.24711 -395.24711 -0.0017096613 -0.0058453499 0.001023132 -0.00030676615 -395.24711 0 2108700 -395.24711 -395.24711 -7.5675038e-07 -3.0149841e-06 -1.1904504e-06 1.9351834e-06 -395.24711 0 2108800 -395.24711 -395.24711 -1.7873836e-08 -7.726722e-08 5.2165767e-08 -2.8520054e-08 -395.24711 0 2108900 -395.24711 -395.24711 -5.8988736e-09 -1.5822056e-08 -7.5800536e-10 -1.1165595e-09 -395.24711 0 2108970 -395.24711 -395.24711 -1.7649238e-09 -2.3101733e-09 -2.7636301e-09 -2.2096804e-10 -395.24711 0 Loop time of 1.24117 on 1 procs for 1028 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.246691993 -395.247114712 -395.247114712 Force two-norm initial, final = 0.325394 4.42038e-12 Force max component initial, final = 0.230696 3.31553e-12 Final line search alpha, max atom move = 1 3.31553e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0599 | 1.0599 | 1.0599 | 0.0 | 85.40 Neigh | 0.036566 | 0.036566 | 0.036566 | 0.0 | 2.95 Comm | 0.026023 | 0.026023 | 0.026023 | 0.0 | 2.10 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.02 Modify | 0.0010073 | 0.0010073 | 0.0010073 | 0.0 | 0.08 Other | | 0.1174 | | | 9.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2108970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108970 -395.25453 -395.25453 -73.008312 25.347124 -140.77584 -103.59622 -395.25453 0 2109000 -395.25469 -395.25469 -1.0201334 1.0920296 0.86997423 -5.022404 -395.25469 0 2109100 -395.25472 -395.25472 -0.34646836 -0.14402141 -0.16958893 -0.72579474 -395.25472 0 2109200 -395.25472 -395.25472 -0.013380235 0.13228941 0.1517703 -0.32420042 -395.25472 0 2109300 -395.25472 -395.25472 -0.21719275 -0.24648357 -0.22467046 -0.18042421 -395.25472 0 2109400 -395.25472 -395.25472 0.0096313237 -0.00059364266 0.0074319877 0.022055626 -395.25472 0 2109500 -395.25472 -395.25472 0.036641792 0.026604346 0.031446258 0.051874772 -395.25472 0 2109600 -395.25472 -395.25472 0.0073599007 0.004655204 0.0044539877 0.01297051 -395.25472 0 2109700 -395.25472 -395.25472 -0.0011342068 -0.00088214584 -0.0010933001 -0.0014271745 -395.25472 0 2109800 -395.25472 -395.25472 -0.00094772778 -0.0044976388 0.0034585508 -0.0018040954 -395.25472 0 2109900 -395.25472 -395.25472 -0.00033231675 -0.00036958665 -0.00027994029 -0.0003474233 -395.25472 0 2110000 -395.25472 -395.25472 -5.5202511e-05 5.884693e-05 -0.00042418186 0.0001997274 -395.25472 0 2110100 -395.25472 -395.25472 -4.2390266e-06 8.1036145e-06 -1.6364681e-05 -4.456013e-06 -395.25472 0 2110200 -395.25472 -395.25472 -1.0519519e-08 -6.7652998e-09 -1.3278919e-08 -1.1514338e-08 -395.25472 0 2110250 -395.25472 -395.25472 2.7554027e-09 2.8879205e-09 3.2775622e-09 2.1007252e-09 -395.25472 0 Loop time of 1.4059 on 1 procs for 1280 steps with 116 atoms 88.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.254526415 -395.254716027 -395.254716027 Force two-norm initial, final = 0.215084 6.47523e-12 Force max component initial, final = 0.168866 3.93172e-12 Final line search alpha, max atom move = 1 3.93172e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2493 | 1.2493 | 1.2493 | 0.0 | 88.86 Neigh | 0.018069 | 0.018069 | 0.018069 | 0.0 | 1.29 Comm | 0.033579 | 0.033579 | 0.033579 | 0.0 | 2.39 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.0012639 | 0.0012639 | 0.0012639 | 0.0 | 0.09 Other | | 0.1034 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 2110250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110250 -395.24726 -395.24726 31.354498 175.85558 -94.092758 12.300676 -395.24726 0 2110300 -395.24732 -395.24732 0.24300839 0.14906521 -0.7990967 1.3790567 -395.24732 0 2110400 -395.24732 -395.24732 0.66006824 2.231107 0.6076875 -0.85858974 -395.24732 0 2110500 -395.24732 -395.24732 -0.17899139 -0.21521679 -0.010470001 -0.31128737 -395.24732 0 2110600 -395.24732 -395.24732 -0.015448231 -0.036556473 0.012212554 -0.022000775 -395.24732 0 2110700 -395.24732 -395.24732 0.00058579108 0.00085632366 0.00051567763 0.00038537196 -395.24732 0 2110800 -395.24732 -395.24732 -0.00033567677 -0.00032074316 -0.00022413327 -0.0004621539 -395.24732 0 2110900 -395.24732 -395.24732 3.5669886e-05 2.912627e-05 3.754762e-05 4.0335766e-05 -395.24732 0 2110912 -395.24732 -395.24732 1.1343794e-06 -1.1608601e-05 9.654855e-06 5.356884e-06 -395.24732 0 Loop time of 1.07765 on 1 procs for 662 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.247257202 -395.247324435 -395.247324435 Force two-norm initial, final = 0.240139 2.0605e-08 Force max component initial, final = 0.210923 1.39205e-08 Final line search alpha, max atom move = 1 1.39205e-08 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98773 | 0.98773 | 0.98773 | 0.0 | 91.66 Neigh | 0.002198 | 0.002198 | 0.002198 | 0.0 | 0.20 Comm | 0.016357 | 0.016357 | 0.016357 | 0.0 | 1.52 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.06 Other | | 0.07054 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2110912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110912 -395.2226 -395.2226 163.8229 345.70661 -45.819596 191.58169 -395.2226 0 2111000 -395.22325 -395.22325 -0.64143881 -0.90124462 -0.4178044 -0.60526741 -395.22325 0 2111100 -395.22325 -395.22325 1.9141511 1.0241341 2.2770893 2.4412298 -395.22325 0 2111200 -395.22326 -395.22326 -0.34425034 -0.32170861 -0.40953811 -0.3015043 -395.22326 0 2111293 -395.22326 -395.22326 -0.047862282 -0.066246518 -0.040079862 -0.037260466 -395.22326 0 Loop time of 0.366326 on 1 procs for 381 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 = -395.222604784 -395.223255846 -395.223255846 Force two-norm initial, final = 0.482204 0.000135709 Force max component initial, final = 0.414659 7.94494e-05 Final line search alpha, max atom move = 1 7.94494e-05 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31025 | 0.31025 | 0.31025 | 0.0 | 84.69 Neigh | 0.01649 | 0.01649 | 0.01649 | 0.0 | 4.50 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 2.86 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.09 Other | | 0.0287 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 40 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 : 2111293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111293 -395.18012 -395.18012 270.73661 441.39206 5.0169102 365.80085 -395.18012 0 2111300 -395.18162 -395.18162 -101.8277 -57.242767 -42.09577 -206.14456 -395.18162 0 2111400 -395.18221 -395.18221 -2.6883363 -1.3312192 3.0552483 -9.7890378 -395.18221 0 2111500 -395.18223 -395.18223 -3.6204221 0.7028169 -7.3784581 -4.185625 -395.18223 0 2111600 -395.18223 -395.18223 -1.1944061 -1.0412762 -1.5502404 -0.99170154 -395.18223 0 2111700 -395.18223 -395.18223 0.0039886783 -0.0048484949 -0.025488706 0.042303236 -395.18223 0 2111800 -395.18223 -395.18223 -0.08992897 -0.009985931 -0.12547781 -0.13432317 -395.18223 0 2111900 -395.18223 -395.18223 -0.06294501 -0.075825853 -0.042009771 -0.070999407 -395.18223 0 2112000 -395.18223 -395.18223 0.00019621556 0.0021066492 -0.0021376098 0.00061960727 -395.18223 0 2112100 -395.18223 -395.18223 -0.00012969336 -8.4801676e-05 -0.0002070148 -9.726362e-05 -395.18223 0 2112124 -395.18223 -395.18223 -3.5777837e-06 -1.2532609e-06 -8.9084297e-06 -5.7166062e-07 -395.18223 0 Loop time of 1.51285 on 1 procs for 831 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.180115621 -395.182229637 -395.182229637 Force two-norm initial, final = 0.700115 2.72311e-08 Force max component initial, final = 0.529552 1.06947e-08 Final line search alpha, max atom move = 1 1.06947e-08 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3091 | 1.3091 | 1.3091 | 0.0 | 86.53 Neigh | 0.045998 | 0.045998 | 0.045998 | 0.0 | 3.04 Comm | 0.035926 | 0.035926 | 0.035926 | 0.0 | 2.37 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.05 Other | | 0.1209 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2112124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112124 -395.12471 -395.12471 315.14569 411.93153 53.988509 479.51703 -395.12471 0 2112200 -395.12835 -395.12835 17.827512 -7.8305937 7.7940307 53.5191 -395.12835 0 2112300 -395.12851 -395.12851 -2.4141147 -2.5569823 -2.6340854 -2.0512764 -395.12851 0 2112400 -395.12851 -395.12851 -0.22511266 -0.72125234 -0.47436528 0.52027963 -395.12851 0 2112500 -395.12851 -395.12851 0.41773391 1.7482975 1.1222869 -1.6173827 -395.12851 0 2112600 -395.12851 -395.12851 0.094294673 -0.21887328 0.21538791 0.28636939 -395.12851 0 2112700 -395.12851 -395.12851 -0.0037557636 0.0063717362 -0.0091993321 -0.0084396948 -395.12851 0 2112800 -395.12851 -395.12851 0.0041421173 0.032538657 -0.092411723 0.072299418 -395.12851 0 2112900 -395.12851 -395.12851 0.0026893408 0.0043566981 0.001097783 0.0026135414 -395.12851 0 2113000 -395.12851 -395.12851 8.8826049e-05 8.1108386e-05 0.00011964489 6.5724872e-05 -395.12851 0 2113100 -395.12851 -395.12851 2.9728108e-05 5.8326346e-05 1.9393663e-05 1.1464315e-05 -395.12851 0 2113200 -395.12851 -395.12851 -9.5202833e-06 -1.2757621e-05 -7.1224676e-06 -8.6807611e-06 -395.12851 0 2113300 -395.12851 -395.12851 -2.1053042e-09 -2.9422736e-08 8.6035986e-09 1.4503225e-08 -395.12851 0 2113363 -395.12851 -395.12851 4.5216245e-11 4.2601026e-10 -5.2660379e-09 4.9756764e-09 -395.12851 0 Loop time of 2.35875 on 1 procs for 1239 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.124714386 -395.128508655 -395.128508655 Force two-norm initial, final = 0.781408 9.13132e-12 Force max component initial, final = 0.57552 6.32454e-12 Final line search alpha, max atom move = 1 6.32454e-12 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9598 | 1.9598 | 1.9598 | 0.0 | 83.09 Neigh | 0.10672 | 0.10672 | 0.10672 | 0.0 | 4.52 Comm | 0.050011 | 0.050011 | 0.050011 | 0.0 | 2.12 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.01 Modify | 0.0013118 | 0.0013118 | 0.0013118 | 0.0 | 0.06 Other | | 0.2406 | | | 10.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 2113363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113363 -395.06418 -395.06418 274.3492 248.55369 82.123986 492.36993 -395.06418 0 2113400 -395.06827 -395.06827 8.8999807 8.7320535 -73.062894 91.030782 -395.06827 0 2113500 -395.06852 -395.06852 0.16316828 -4.266779 -3.8292583 8.5855422 -395.06852 0 2113600 -395.06853 -395.06853 -0.97613246 -2.0807083 -0.044079788 -0.80360926 -395.06853 0 2113700 -395.06853 -395.06853 -0.28657133 -1.1300943 -0.5341312 0.80451155 -395.06853 0 2113800 -395.06853 -395.06853 -0.14774919 -0.081535105 -0.12587805 -0.23583441 -395.06853 0 2113900 -395.06853 -395.06853 0.051830823 0.053154353 0.075810369 0.026527747 -395.06853 0 2114000 -395.06853 -395.06853 -0.017161373 -0.042522501 -0.045469766 0.036508149 -395.06853 0 2114100 -395.06853 -395.06853 -0.022777795 -0.018561451 -0.023559483 -0.026212452 -395.06853 0 2114200 -395.06853 -395.06853 -0.0062748871 -0.0034829165 -0.0045491769 -0.010792568 -395.06853 0 2114300 -395.06853 -395.06853 -0.00072214753 -0.00084170584 -0.00088019677 -0.00044453999 -395.06853 0 2114400 -395.06853 -395.06853 -1.9873841e-05 7.7119992e-05 -6.0942334e-05 -7.5799181e-05 -395.06853 0 2114500 -395.06853 -395.06853 -4.4112696e-09 -1.2923064e-08 1.5622674e-08 -1.5933418e-08 -395.06853 0 2114600 -395.06853 -395.06853 3.1895793e-09 -1.731147e-10 5.9514292e-09 3.7904234e-09 -395.06853 0 2114632 -395.06853 -395.06853 -1.894292e-10 -1.4666327e-09 1.5880406e-09 -6.8969554e-10 -395.06853 0 Loop time of 2.00616 on 1 procs for 1269 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.064175918 -395.068534371 -395.068534371 Force two-norm initial, final = 0.695161 3.51592e-12 Force max component initial, final = 0.591242 1.90795e-12 Final line search alpha, max atom move = 1 1.90795e-12 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7246 | 1.7246 | 1.7246 | 0.0 | 85.97 Neigh | 0.0439 | 0.0439 | 0.0439 | 0.0 | 2.19 Comm | 0.058161 | 0.058161 | 0.058161 | 0.0 | 2.90 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.02 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.07 Other | | 0.1777 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 2114632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114632 -395.00204 -395.00204 173.37677 7.402625 86.151582 426.57611 -395.00204 0 2114700 -395.00586 -395.00586 39.012215 32.80231 54.713203 29.521131 -395.00586 0 2114800 -395.00595 -395.00595 0.85755516 2.3568065 0.058724096 0.15713495 -395.00595 0 2114900 -395.00595 -395.00595 0.20300439 0.25599782 0.037178326 0.31583703 -395.00595 0 2115000 -395.00595 -395.00595 -0.17965753 -0.19388064 -0.1045746 -0.24051736 -395.00595 0 2115100 -395.00595 -395.00595 0.043210492 0.1246688 -0.022660375 0.027623048 -395.00595 0 2115200 -395.00595 -395.00595 -0.026194966 0.023030369 -0.079719346 -0.021895921 -395.00595 0 2115266 -395.00595 -395.00595 -0.02489796 -0.035323207 0.010668852 -0.050039526 -395.00595 0 Loop time of 0.885716 on 1 procs for 634 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.002042837 -395.005954377 -395.005954377 Force two-norm initial, final = 0.550877 7.8781e-05 Force max component initial, final = 0.512481 6.01094e-05 Final line search alpha, max atom move = 1 6.01094e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76909 | 0.76909 | 0.76909 | 0.0 | 86.83 Neigh | 0.040151 | 0.040151 | 0.040151 | 0.0 | 4.53 Comm | 0.01994 | 0.01994 | 0.01994 | 0.0 | 2.25 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.08 Other | | 0.05575 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15643 ave 15643 max 15643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15643 Ave neighs/atom = 134.853 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 : 2115266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115266 -394.94028 -394.94028 95.311052 -191.54909 97.075842 380.4064 -394.94028 0 2115300 -394.94365 -394.94365 10.391344 15.127656 13.558514 2.4878603 -394.94365 0 2115400 -394.94395 -394.94395 15.883867 25.302331 2.0350707 20.314198 -394.94395 0 2115500 -394.94398 -394.94398 0.18958474 -0.059533322 0.63406664 -0.0057790799 -394.94398 0 2115600 -394.94398 -394.94398 -0.016804333 -0.058709435 -0.067691819 0.075988255 -394.94398 0 2115700 -394.94398 -394.94398 0.033572256 -0.072670111 -0.0054372055 0.17882408 -394.94398 0 2115800 -394.94398 -394.94398 0.021837836 -0.0056168973 0.021087057 0.05004335 -394.94398 0 2115900 -394.94398 -394.94398 -0.0005848772 -0.01286106 0.013423095 -0.0023166672 -394.94398 0 2116000 -394.94398 -394.94398 0.0032800264 0.0001604108 0.00081100606 0.0088686623 -394.94398 0 2116100 -394.94398 -394.94398 -0.0048072987 -0.0069594842 -0.013478293 0.0060158809 -394.94398 0 2116200 -394.94398 -394.94398 -6.2681707e-05 -0.0038881876 -0.00011776427 0.0038179067 -394.94398 0 2116300 -394.94398 -394.94398 -0.00049948322 -0.0033307762 0.002495036 -0.00066270948 -394.94398 0 2116400 -394.94398 -394.94398 -3.3211492e-05 -0.00013621221 0.00054498079 -0.00050840306 -394.94398 0 2116500 -394.94398 -394.94398 2.4728677e-09 1.0944484e-07 -5.8377991e-08 -4.3648248e-08 -394.94398 0 2116600 -394.94398 -394.94398 1.4914865e-08 2.069594e-08 -4.948343e-10 2.454349e-08 -394.94398 0 2116680 -394.94398 -394.94398 1.4172125e-09 -1.2615788e-09 1.7395116e-09 3.7737046e-09 -394.94398 0 Loop time of 1.71244 on 1 procs for 1414 steps with 116 atoms 87.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.940277755 -394.943984081 -394.943984081 Force two-norm initial, final = 0.551166 7.80114e-12 Force max component initial, final = 0.457187 4.53423e-12 Final line search alpha, max atom move = 1 4.53423e-12 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4939 | 1.4939 | 1.4939 | 0.0 | 87.24 Neigh | 0.034079 | 0.034079 | 0.034079 | 0.0 | 1.99 Comm | 0.056152 | 0.056152 | 0.056152 | 0.0 | 3.28 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.02 Modify | 0.001519 | 0.001519 | 0.001519 | 0.0 | 0.09 Other | | 0.1265 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 2116680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116680 -394.88088 -394.88088 54.726155 -225.37584 84.113204 305.4411 -394.88088 0 2116700 -394.88333 -394.88333 39.136314 20.310314 5.0335019 92.065125 -394.88333 0 2116800 -394.88359 -394.88359 0.36236506 1.0123646 -0.035063765 0.10979437 -394.88359 0 2116900 -394.8836 -394.8836 0.30278115 0.15137958 0.12908954 0.62787433 -394.8836 0 2117000 -394.88361 -394.88361 0.057179723 0.19872759 0.048686644 -0.075875061 -394.88361 0 2117100 -394.88361 -394.88361 -0.0060192278 -0.0031325817 -0.0077170335 -0.0072080682 -394.88361 0 2117200 -394.88361 -394.88361 -5.600923e-05 -2.6981562e-05 -0.00027051069 0.00012946456 -394.88361 0 2117300 -394.88361 -394.88361 -2.251267e-06 1.2425911e-06 -2.702807e-06 -5.2935851e-06 -394.88361 0 2117400 -394.88361 -394.88361 -3.8673094e-08 -4.6397098e-08 -9.1820936e-08 2.2198751e-08 -394.88361 0 2117425 -394.88361 -394.88361 -4.7568078e-07 -2.4925407e-07 -7.4193513e-07 -4.3585314e-07 -394.88361 0 Loop time of 1.09124 on 1 procs for 745 steps with 116 atoms 74.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.88088074 -394.88360503 -394.88360503 Force two-norm initial, final = 0.490763 1.08247e-09 Force max component initial, final = 0.367187 8.91899e-10 Final line search alpha, max atom move = 1 8.91899e-10 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93983 | 0.93983 | 0.93983 | 0.0 | 86.12 Neigh | 0.033229 | 0.033229 | 0.033229 | 0.0 | 3.05 Comm | 0.038322 | 0.038322 | 0.038322 | 0.0 | 3.51 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.07 Other | | 0.0789 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 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 : 2117425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117425 -394.82507 -394.82507 88.027611 -122.09559 73.409127 312.7693 -394.82507 0 2117500 -394.82778 -394.82778 6.0115314 10.243411 32.932952 -25.141769 -394.82778 0 2117600 -394.82783 -394.82783 -2.7990467 -1.9717619 -5.4743596 -0.95101858 -394.82783 0 2117700 -394.82784 -394.82784 0.39068833 -0.37196179 0.94583008 0.59819669 -394.82784 0 2117800 -394.82784 -394.82784 -0.0015943753 0.066116424 -0.044361707 -0.026537843 -394.82784 0 2117900 -394.82784 -394.82784 -0.0025831044 -0.0035004556 -0.01086779 0.0066189326 -394.82784 0 2118000 -394.82784 -394.82784 -0.0026863571 -0.0016198899 -0.0044791813 -0.0019600003 -394.82784 0 2118100 -394.82784 -394.82784 -0.0015586451 -0.0011393584 -0.0040179182 0.00048134135 -394.82784 0 2118200 -394.82784 -394.82784 0.0051641272 0.0074161071 0.0051138422 0.0029624321 -394.82784 0 2118300 -394.82784 -394.82784 0.00056516364 0.0020570343 0.0008380522 -0.0011995956 -394.82784 0 2118400 -394.82784 -394.82784 3.0628727e-05 0.00014964643 8.6579829e-07 -5.8626044e-05 -394.82784 0 2118500 -394.82784 -394.82784 -1.7651362e-05 -2.1012295e-05 -1.5550762e-05 -1.6391029e-05 -394.82784 0 2118600 -394.82784 -394.82784 4.3385757e-07 4.7121859e-07 3.587621e-07 4.7159204e-07 -394.82784 0 2118700 -394.82784 -394.82784 3.2499987e-08 -9.0144439e-09 5.0104417e-08 5.6409988e-08 -394.82784 0 2118706 -394.82784 -394.82784 6.2215911e-09 2.9881247e-08 -7.7888617e-09 -3.4276115e-09 -394.82784 0 Loop time of 2.51222 on 1 procs for 1281 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.825068962 -394.827835583 -394.827835583 Force two-norm initial, final = 0.440445 3.98961e-11 Force max component initial, final = 0.376073 3.59471e-11 Final line search alpha, max atom move = 1 3.59471e-11 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1195 | 2.1195 | 2.1195 | 0.0 | 84.37 Neigh | 0.037184 | 0.037184 | 0.037184 | 0.0 | 1.48 Comm | 0.094797 | 0.094797 | 0.094797 | 0.0 | 3.77 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.01 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.06 Other | | 0.2589 | | | 10.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2118706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2118706 -394.77706 -394.77706 119.91908 -43.61929 65.054682 338.32185 -394.77706 0 2118800 -394.77993 -394.77993 1.0622724 -2.0315191 2.872636 2.3457002 -394.77993 0 2118900 -394.77996 -394.77996 -0.94344491 -0.69497008 -0.99915016 -1.1362145 -394.77996 0 2119000 -394.77996 -394.77996 0.042182691 -0.097499466 0.31482974 -0.090782196 -394.77996 0 2119100 -394.77996 -394.77996 -0.1405555 -0.52162708 0.38641931 -0.28645872 -394.77996 0 2119200 -394.77996 -394.77996 -0.11722929 -0.13345893 -0.23240884 0.014179908 -394.77996 0 2119300 -394.77996 -394.77996 -0.07325305 -0.17818793 -0.049100516 0.0075292989 -394.77996 0 2119400 -394.77996 -394.77996 -0.03396471 -0.092872016 -0.031277831 0.022255716 -394.77996 0 2119500 -394.77996 -394.77996 -0.0065484848 -0.0059995346 -0.0042001812 -0.0094457386 -394.77996 0 2119600 -394.77996 -394.77996 -0.0025406667 -0.0071356991 0.0028915029 -0.0033778039 -394.77996 0 2119700 -394.77996 -394.77996 -0.0021444552 -0.0050019475 -0.00067462197 -0.00075679602 -394.77996 0 2119800 -394.77996 -394.77996 5.154032e-05 -2.3050961e-05 0.00010947584 6.8196086e-05 -394.77996 0 2119900 -394.77996 -394.77996 1.8486745e-08 2.0017289e-07 -2.7256463e-07 1.2785197e-07 -394.77996 0 2120000 -394.77996 -394.77996 1.986516e-10 1.3881746e-10 -1.7089469e-09 2.1660842e-09 -394.77996 0 2120020 -394.77996 -394.77996 6.1133121e-10 7.3569882e-10 5.9779731e-10 5.0049752e-10 -394.77996 0 Loop time of 1.97838 on 1 procs for 1314 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.777061513 -394.779963887 -394.779963887 Force two-norm initial, final = 0.445221 2.49361e-12 Force max component initial, final = 0.406896 8.85214e-13 Final line search alpha, max atom move = 1 8.85214e-13 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6766 | 1.6766 | 1.6766 | 0.0 | 84.75 Neigh | 0.07332 | 0.07332 | 0.07332 | 0.0 | 3.71 Comm | 0.041074 | 0.041074 | 0.041074 | 0.0 | 2.08 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.02 Modify | 0.0015295 | 0.0015295 | 0.0015295 | 0.0 | 0.08 Other | | 0.1855 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 90 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 : 2120020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2120020 -394.73875 -394.73875 140.70485 7.0568815 52.675026 362.38263 -394.73875 0 2120100 -394.74155 -394.74155 -1.9361756 -3.4258131 -1.5198449 -0.86286883 -394.74155 0 2120200 -394.74159 -394.74159 -0.50684869 0.49938627 -0.97465912 -1.0452732 -394.74159 0 2120300 -394.74159 -394.74159 -0.433926 -0.43537538 -0.50928847 -0.35711415 -394.74159 0 2120400 -394.74159 -394.74159 0.22722577 0.01489119 0.3087456 0.35804051 -394.74159 0 2120500 -394.74159 -394.74159 -0.050933554 -0.07391458 -0.02242126 -0.056464821 -394.74159 0 2120600 -394.74159 -394.74159 0.064266194 0.067181034 0.049124705 0.076492842 -394.74159 0 2120700 -394.74159 -394.74159 0.0051334056 0.0033406656 0.0065189949 0.0055405563 -394.74159 0 2120800 -394.74159 -394.74159 -2.8862107e-05 -0.00012535276 -0.00014644373 0.00018521017 -394.74159 0 2120900 -394.74159 -394.74159 8.4994979e-08 1.8566116e-07 9.2450346e-08 -2.3126572e-08 -394.74159 0 2121000 -394.74159 -394.74159 -1.8842758e-09 -2.4117294e-09 -2.1557994e-10 -3.025518e-09 -394.74159 0 2121064 -394.74159 -394.74159 -1.8871939e-11 5.5414811e-10 4.2042413e-10 -1.0311881e-09 -394.74159 0 Loop time of 1.75814 on 1 procs for 1044 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.738746808 -394.741592454 -394.741592454 Force two-norm initial, final = 0.465097 1.92072e-12 Force max component initial, final = 0.435959 1.24052e-12 Final line search alpha, max atom move = 1 1.24052e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 87.19 Neigh | 0.036738 | 0.036738 | 0.036738 | 0.0 | 2.09 Comm | 0.033682 | 0.033682 | 0.033682 | 0.0 | 1.92 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0012565 | 0.0012565 | 0.0012565 | 0.0 | 0.07 Other | | 0.1533 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 2121064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121064 -394.71058 -394.71058 148.32829 37.929306 34.030474 373.02509 -394.71058 0 2121100 -394.71287 -394.71287 12.409872 26.35944 1.2848022 9.5853737 -394.71287 0 2121200 -394.71306 -394.71306 0.038555511 2.1582561 -8.5893735 6.5467839 -394.71306 0 2121300 -394.71307 -394.71307 -0.30215697 -0.084158058 -1.6435153 0.82120241 -394.71307 0 2121400 -394.71307 -394.71307 -0.10975848 -0.12098857 -0.11027162 -0.098015262 -394.71307 0 2121500 -394.71307 -394.71307 -2.7505925e-05 -5.0857427e-05 0.00014854038 -0.00018020073 -394.71307 0 2121600 -394.71307 -394.71307 -0.00011173451 -0.00014827182 -0.00011440037 -7.2531337e-05 -394.71307 0 2121700 -394.71307 -394.71307 5.4075999e-07 2.2190613e-06 -3.1689825e-06 2.5722012e-06 -394.71307 0 2121789 -394.71307 -394.71307 3.2195065e-08 2.7979247e-08 -3.3792833e-08 1.0239878e-07 -394.71307 0 Loop time of 1.18182 on 1 procs for 725 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.710575699 -394.713070363 -394.713070363 Force two-norm initial, final = 0.472613 2.49199e-10 Force max component initial, final = 0.448904 1.23223e-10 Final line search alpha, max atom move = 1 1.23223e-10 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91236 | 0.91236 | 0.91236 | 0.0 | 77.20 Neigh | 0.16211 | 0.16211 | 0.16211 | 0.0 | 13.72 Comm | 0.021181 | 0.021181 | 0.021181 | 0.0 | 1.79 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.06 Other | | 0.08531 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 94 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2121789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121789 -394.69184 -394.69184 137.08504 48.846563 10.316174 352.09237 -394.69184 0 2121800 -394.69326 -394.69326 -171.39203 -204.15946 -234.86383 -75.152796 -394.69326 0 2121900 -394.69368 -394.69368 -3.8395134 -12.982572 2.3882533 -0.92422176 -394.69368 0 2122000 -394.69369 -394.69369 0.11360908 -0.15325769 1.0197912 -0.52570628 -394.69369 0 2122100 -394.69369 -394.69369 0.1389518 -0.0049179359 0.34492015 0.07685318 -394.69369 0 2122131 -394.69369 -394.69369 -0.036632704 -0.034797144 -0.044753141 -0.030347827 -394.69369 0 Loop time of 0.727588 on 1 procs for 342 steps with 116 atoms 51.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.691842319 -394.693687291 -394.693687291 Force two-norm initial, final = 0.442304 0.000148431 Force max component initial, final = 0.423847 5.38913e-05 Final line search alpha, max atom move = 1 5.38913e-05 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62477 | 0.62477 | 0.62477 | 0.0 | 85.87 Neigh | 0.047109 | 0.047109 | 0.047109 | 0.0 | 6.47 Comm | 0.011392 | 0.011392 | 0.011392 | 0.0 | 1.57 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.05 Other | | 0.04384 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 Neighbor list builds = 80 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2122131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2122131 -394.68073 -394.68073 103.73251 39.462671 -13.475534 285.21039 -394.68073 0 2122200 -394.68176 -394.68176 5.5257488 8.7593807 3.0619557 4.7559099 -394.68176 0 2122300 -394.68179 -394.68179 0.140123 0.28602495 0.16905501 -0.034710966 -394.68179 0 2122400 -394.68179 -394.68179 0.28946579 0.37780448 0.59588357 -0.10529069 -394.68179 0 2122500 -394.68179 -394.68179 0.010678382 0.00183431 0.030538419 -0.0003375836 -394.68179 0 2122600 -394.68179 -394.68179 0.0032432639 0.019917317 -0.0032685985 -0.0069189265 -394.68179 0 2122700 -394.68179 -394.68179 0.0059144985 0.011137719 0.0095906145 -0.0029848384 -394.68179 0 2122800 -394.68179 -394.68179 -1.3407956e-05 -1.7378297e-05 -5.5232579e-05 3.2387006e-05 -394.68179 0 2122900 -394.68179 -394.68179 -1.5819403e-08 -1.1987831e-07 -2.6074266e-07 3.3316276e-07 -394.68179 0 2123000 -394.68179 -394.68179 8.0741454e-09 2.2340598e-08 -1.4341589e-08 1.6223427e-08 -394.68179 0 2123100 -394.68179 -394.68179 1.1325795e-08 3.0947626e-08 -9.4197844e-09 1.2449543e-08 -394.68179 0 2123193 -394.68179 -394.68179 1.1910164e-09 9.0581453e-10 -6.8362179e-10 3.3508565e-09 -394.68179 0 Loop time of 2.20431 on 1 procs for 1062 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.680729035 -394.681786124 -394.681786124 Force two-norm initial, final = 0.356564 5.01534e-12 Force max component initial, final = 0.34343 4.03455e-12 Final line search alpha, max atom move = 1 4.03455e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8658 | 1.8658 | 1.8658 | 0.0 | 84.64 Neigh | 0.070257 | 0.070257 | 0.070257 | 0.0 | 3.19 Comm | 0.057711 | 0.057711 | 0.057711 | 0.0 | 2.62 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.01 Modify | 0.0011456 | 0.0011456 | 0.0011456 | 0.0 | 0.05 Other | | 0.2092 | | | 9.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 Neighbor list builds = 51 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 : 2123193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123193 -394.67485 -394.67485 61.979118 27.869062 -28.799252 186.86754 -394.67485 0 2123200 -394.67513 -394.67513 -16.069398 6.6873938 28.63929 -83.534876 -394.67513 0 2123300 -394.67527 -394.67527 -1.6583106 -7.8921678 0.84851615 2.0687197 -394.67527 0 2123400 -394.67528 -394.67528 -1.355254 -2.4128454 -0.66130558 -0.99161115 -394.67528 0 2123500 -394.67528 -394.67528 -0.64042563 -1.2655095 -0.1746761 -0.48109132 -394.67528 0 2123600 -394.67528 -394.67528 0.2540588 0.45731262 0.42283347 -0.1179697 -394.67528 0 2123700 -394.67528 -394.67528 0.27744642 0.1749344 0.15153823 0.50586663 -394.67528 0 2123800 -394.67528 -394.67528 0.13789777 0.2357306 -0.028629985 0.20659269 -394.67528 0 2123900 -394.67528 -394.67528 0.21735151 0.42002401 0.070493901 0.16153662 -394.67528 0 2123989 -394.67528 -394.67528 0.0049307814 0.0076920837 0.0056754421 0.0014248184 -394.67528 0 Loop time of 1.4969 on 1 procs for 796 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674851943 -394.67527586 -394.67527586 Force two-norm initial, final = 0.235699 1.2016e-05 Force max component initial, final = 0.225058 9.26513e-06 Final line search alpha, max atom move = 1 9.26513e-06 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2731 | 1.2731 | 1.2731 | 0.0 | 85.05 Neigh | 0.035335 | 0.035335 | 0.035335 | 0.0 | 2.36 Comm | 0.044922 | 0.044922 | 0.044922 | 0.0 | 3.00 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.05 Other | | 0.1426 | | | 9.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 2123989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123989 -394.67251 -394.67251 24.73722 25.711497 -33.623788 82.123953 -394.67251 0 2124000 -394.67257 -394.67257 -46.422606 -53.118558 -51.682069 -34.46719 -394.67257 0 2124100 -394.67259 -394.67259 -0.26380375 1.1963781 -1.8588755 -0.12891384 -394.67259 0 2124200 -394.67259 -394.67259 -0.1404241 -0.097979769 -0.18473718 -0.13855537 -394.67259 0 2124300 -394.67259 -394.67259 0.10252969 0.1258443 0.10810443 0.073640349 -394.67259 0 2124400 -394.67259 -394.67259 0.003268882 0.00035119272 0.0070702075 0.0023852457 -394.67259 0 2124500 -394.67259 -394.67259 -0.00094512454 0.00015425462 -0.0093709396 0.0063813113 -394.67259 0 2124600 -394.67259 -394.67259 5.3747449e-05 0.00043050865 -3.3343198e-05 -0.0002359231 -394.67259 0 2124700 -394.67259 -394.67259 -2.1473446e-05 0.00024797511 -8.8131478e-05 -0.00022426397 -394.67259 0 2124800 -394.67259 -394.67259 -2.672274e-08 -2.0119944e-09 -3.6174184e-08 -4.1982041e-08 -394.67259 0 2124900 -394.67259 -394.67259 8.1429098e-10 1.1294124e-09 4.1811616e-10 8.9534442e-10 -394.67259 0 2125000 -394.67259 -394.67259 -3.8407466e-10 -1.0018748e-09 -2.6417799e-10 1.1382886e-10 -394.67259 0 2125010 -394.67259 -394.67259 -1.1109256e-09 5.9616345e-10 -2.4844973e-09 -1.4444429e-09 -394.67259 0 Loop time of 1.07474 on 1 procs for 1021 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 = -394.672505618 -394.672591839 -394.672591839 Force two-norm initial, final = 0.113456 3.59032e-12 Force max component initial, final = 0.0989195 2.99295e-12 Final line search alpha, max atom move = 1 2.99295e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94052 | 0.94052 | 0.94052 | 0.0 | 87.51 Neigh | 0.010727 | 0.010727 | 0.010727 | 0.0 | 1.00 Comm | 0.029251 | 0.029251 | 0.029251 | 0.0 | 2.72 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.02 Modify | 0.0010767 | 0.0010767 | 0.0010767 | 0.0 | 0.10 Other | | 0.09294 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 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 : 2125010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125010 -394.67321 -394.67321 -4.1958272 36.752789 -30.003864 -19.336406 -394.67321 0 2125100 -394.67323 -394.67323 -0.10745558 -0.55899324 0.85426949 -0.61764299 -394.67323 0 2125200 -394.67323 -394.67323 -0.1309285 -0.08080391 -0.19995577 -0.11202582 -394.67323 0 2125300 -394.67323 -394.67323 -0.075577932 -0.23648382 -0.14576182 0.15551184 -394.67323 0 2125400 -394.67323 -394.67323 0.11172199 0.026585175 0.049738206 0.25884259 -394.67323 0 2125500 -394.67323 -394.67323 0.00085199587 0.00076626667 0.00068093954 0.0011087814 -394.67323 0 2125600 -394.67323 -394.67323 0.00011290509 8.3632153e-05 7.6755061e-05 0.00017832806 -394.67323 0 2125606 -394.67323 -394.67323 4.1887122e-06 7.6818553e-06 5.3373443e-06 -4.5306292e-07 -394.67323 0 Loop time of 0.771067 on 1 procs for 596 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.673208143 -394.673228036 -394.673228036 Force two-norm initial, final = 0.062537 1.75289e-08 Force max component initial, final = 0.0442714 9.25268e-09 Final line search alpha, max atom move = 1 9.25268e-09 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65594 | 0.65594 | 0.65594 | 0.0 | 85.07 Neigh | 0.0026484 | 0.0026484 | 0.0026484 | 0.0 | 0.34 Comm | 0.031614 | 0.031614 | 0.031614 | 0.0 | 4.10 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.08 Other | | 0.08009 | | | 10.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2125606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125606 -394.67743 -394.67743 -37.922259 39.574302 -28.610496 -124.73058 -394.67743 0 2125700 -394.67765 -394.67765 -0.034046878 -0.066581663 0.075720477 -0.11127945 -394.67765 0 2125800 -394.67765 -394.67765 0.62080886 0.15725996 0.93698706 0.76817955 -394.67765 0 2125900 -394.67765 -394.67765 0.26347095 0.1906665 0.22545756 0.3742888 -394.67765 0 2126000 -394.67765 -394.67765 -0.84434436 -0.6515206 -1.6623242 -0.21918823 -394.67765 0 2126100 -394.67765 -394.67765 -0.028612479 -0.038243764 -0.033593724 -0.013999948 -394.67765 0 2126200 -394.67765 -394.67765 -0.0016990588 0.0024966059 -0.008465153 0.00087137083 -394.67765 0 2126300 -394.67765 -394.67765 -0.0014246375 0.00040337876 -0.0028283969 -0.0018488944 -394.67765 0 2126400 -394.67765 -394.67765 -1.6017572e-06 -1.6360047e-06 -1.6125256e-06 -1.5567413e-06 -394.67765 0 2126500 -394.67765 -394.67765 1.4862881e-08 4.9871283e-08 5.2210947e-08 -5.7493588e-08 -394.67765 0 2126524 -394.67765 -394.67765 -1.8779907e-09 -5.9454033e-09 1.6384672e-09 -1.3270361e-09 -394.67765 0 Loop time of 1.73905 on 1 procs for 918 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.677434923 -394.677649068 -394.677649068 Force two-norm initial, final = 0.165004 1.02709e-11 Force max component initial, final = 0.150245 7.16042e-12 Final line search alpha, max atom move = 1 7.16042e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5246 | 1.5246 | 1.5246 | 0.0 | 87.67 Neigh | 0.014893 | 0.014893 | 0.014893 | 0.0 | 0.86 Comm | 0.039747 | 0.039747 | 0.039747 | 0.0 | 2.29 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.00096965 | 0.00096965 | 0.00096965 | 0.0 | 0.06 Other | | 0.1587 | | | 9.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 2126524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2126524 -394.68667 -394.68667 -81.767344 25.413982 -35.120751 -235.59526 -394.68667 0 2126600 -394.68738 -394.68738 8.9676282 8.4987422 12.661103 5.7430392 -394.68738 0 2126700 -394.68741 -394.68741 -0.40555931 -0.49045429 -0.21918106 -0.50704259 -394.68741 0 2126800 -394.68741 -394.68741 0.11380532 -0.20566656 0.20453274 0.34254979 -394.68741 0 2126900 -394.68741 -394.68741 -0.0087378298 0.32330341 -0.12200922 -0.22750768 -394.68741 0 2127000 -394.68741 -394.68741 -0.0028407296 0.0015670741 -0.014731035 0.0046417718 -394.68741 0 2127100 -394.68741 -394.68741 -0.00052349584 -0.0013722368 0.0014093736 -0.0016076243 -394.68741 0 2127200 -394.68741 -394.68741 -7.2689461e-05 4.7540533e-05 -0.00031511691 4.9507993e-05 -394.68741 0 2127300 -394.68741 -394.68741 -4.6923934e-08 -5.3774107e-08 -4.7478881e-08 -3.9518814e-08 -394.68741 0 2127400 -394.68741 -394.68741 1.5604098e-08 2.198749e-08 1.7771185e-08 7.0536194e-09 -394.68741 0 2127500 -394.68741 -394.68741 -1.4623021e-09 3.3936449e-09 -1.8309659e-09 -5.9495852e-09 -394.68741 0 2127545 -394.68741 -394.68741 4.4068245e-11 -4.6045329e-10 -7.46379e-11 6.6729593e-10 -394.68741 0 Loop time of 1.84798 on 1 procs for 1021 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.686669129 -394.687406278 -394.687406278 Force two-norm initial, final = 0.295271 1.36106e-12 Force max component initial, final = 0.283766 8.03802e-13 Final line search alpha, max atom move = 1 8.03802e-13 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6321 | 1.6321 | 1.6321 | 0.0 | 88.32 Neigh | 0.032738 | 0.032738 | 0.032738 | 0.0 | 1.77 Comm | 0.066496 | 0.066496 | 0.066496 | 0.0 | 3.60 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.05 Other | | 0.1155 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15621 ave 15621 max 15621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15621 Ave neighs/atom = 134.664 Neighbor list builds = 46 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 : 2127545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2127545 -394.70354 -394.70354 -133.23358 -4.6104467 -50.056312 -345.03397 -394.70354 0 2127600 -394.70511 -394.70511 -1.6125208 -51.208283 18.713534 27.657186 -394.70511 0 2127700 -394.70517 -394.70517 -1.8863053 -3.8788532 3.074045 -4.8541077 -394.70517 0 2127800 -394.70517 -394.70517 -0.022246356 -0.065821042 0.067759955 -0.068677983 -394.70517 0 2127900 -394.70517 -394.70517 -0.049711628 0.22617663 -0.082688614 -0.2926229 -394.70517 0 2128000 -394.70517 -394.70517 0.040361035 0.071103145 0.017135457 0.032844503 -394.70517 0 2128100 -394.70517 -394.70517 0.00083147788 0.0010994838 0.00057686627 0.0008180836 -394.70517 0 2128125 -394.70517 -394.70517 -0.00016506645 -0.00014137816 -0.00018014655 -0.00017367463 -394.70517 0 Loop time of 1.29193 on 1 procs for 580 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.703535841 -394.705172309 -394.705172309 Force two-norm initial, final = 0.429993 4.24875e-07 Force max component initial, final = 0.41551 2.16879e-07 Final line search alpha, max atom move = 1 2.16879e-07 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0476 | 1.0476 | 1.0476 | 0.0 | 81.09 Neigh | 0.083158 | 0.083158 | 0.083158 | 0.0 | 6.44 Comm | 0.082345 | 0.082345 | 0.082345 | 0.0 | 6.37 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.07809 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15637 ave 15637 max 15637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15637 Ave neighs/atom = 134.802 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 : 2128125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128125 -394.73142 -394.73142 -181.77249 -34.681964 -69.189098 -441.44641 -394.73142 0 2128200 -394.73415 -394.73415 4.7298385 -2.6675606 8.8580364 7.9990398 -394.73415 0 2128300 -394.73422 -394.73422 -0.70216399 -0.78387506 -0.50421691 -0.81840001 -394.73422 0 2128400 -394.73422 -394.73422 -0.11142053 0.23527922 -0.014686491 -0.55485433 -394.73422 0 2128500 -394.73422 -394.73422 0.013728198 0.012153553 0.0028006016 0.026230439 -394.73422 0 2128600 -394.73422 -394.73422 0.0073783932 0.013432364 0.020454099 -0.011751284 -394.73422 0 2128700 -394.73422 -394.73422 0.0063132042 0.0026342517 0.011168999 0.0051363614 -394.73422 0 2128800 -394.73422 -394.73422 0.006464917 0.0038973664 0.0099144599 0.0055829248 -394.73422 0 2128853 -394.73422 -394.73422 -0.0014470362 -0.00094774832 -0.0018197964 -0.0015735639 -394.73422 0 Loop time of 0.907119 on 1 procs for 728 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.731423911 -394.734217626 -394.734217626 Force two-norm initial, final = 0.553185 3.12077e-06 Force max component initial, final = 0.531468 2.19e-06 Final line search alpha, max atom move = 1 2.19e-06 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78395 | 0.78395 | 0.78395 | 0.0 | 86.42 Neigh | 0.024847 | 0.024847 | 0.024847 | 0.0 | 2.74 Comm | 0.019698 | 0.019698 | 0.019698 | 0.0 | 2.17 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.02 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.08 Other | | 0.07773 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 63 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 : 2128853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128853 -394.77368 -394.77368 -213.89508 -45.256177 -85.406129 -511.02292 -394.77368 0 2128900 -394.77726 -394.77726 99.440044 121.53122 50.152484 126.63643 -394.77726 0 2129000 -394.77749 -394.77749 -7.5502565 -14.955579 1.3259953 -9.0211861 -394.77749 0 2129100 -394.7775 -394.7775 -0.19666687 -0.23150199 -0.22693345 -0.13156516 -394.7775 0 2129200 -394.7775 -394.7775 -0.66100295 -0.13923461 -0.89141042 -0.95236381 -394.7775 0 2129300 -394.7775 -394.7775 0.030070816 0.032047829 0.03230555 0.025859068 -394.7775 0 2129400 -394.7775 -394.7775 -0.0010433835 0.010769771 0.0050059963 -0.018905918 -394.7775 0 2129500 -394.7775 -394.7775 -0.0098535001 -0.015087151 -0.011934716 -0.0025386342 -394.7775 0 2129600 -394.7775 -394.7775 -0.0052268358 -0.0055621046 -0.0045727946 -0.0055456082 -394.7775 0 2129700 -394.7775 -394.7775 -5.8797712e-05 -3.6390048e-05 -0.00010913782 -3.0865268e-05 -394.7775 0 2129800 -394.7775 -394.7775 -1.686006e-05 -4.1899943e-06 -2.2896653e-05 -2.3493531e-05 -394.7775 0 2129900 -394.7775 -394.7775 -4.1836813e-08 1.698422e-07 -4.0130138e-08 -2.552225e-07 -394.7775 0 2130000 -394.7775 -394.7775 2.4366816e-07 1.6467088e-07 2.7981194e-07 2.8652166e-07 -394.7775 0 2130045 -394.7775 -394.7775 1.367882e-08 1.4269003e-08 1.2361793e-08 1.4405664e-08 -394.7775 0 Loop time of 1.65703 on 1 procs for 1192 steps with 116 atoms 74.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.773682476 -394.777497419 -394.777497419 Force two-norm initial, final = 0.642886 3.40093e-11 Force max component initial, final = 0.614999 1.7338e-11 Final line search alpha, max atom move = 1 1.7338e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3902 | 1.3902 | 1.3902 | 0.0 | 83.90 Neigh | 0.033258 | 0.033258 | 0.033258 | 0.0 | 2.01 Comm | 0.078735 | 0.078735 | 0.078735 | 0.0 | 4.75 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.02 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.08 Other | | 0.1533 | | | 9.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 2130045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130045 -394.83191 -394.83191 -218.93004 -24.830124 -92.931375 -539.02861 -394.83191 0 2130100 -394.83599 -394.83599 21.858487 14.579592 26.689374 24.306495 -394.83599 0 2130200 -394.83616 -394.83616 -1.3887464 1.9948614 -3.6871587 -2.4739419 -394.83616 0 2130300 -394.83617 -394.83617 0.85839487 1.6445771 -0.37853851 1.309146 -394.83617 0 2130400 -394.83617 -394.83617 -0.17141374 -0.15951473 -0.12874738 -0.22597911 -394.83617 0 2130500 -394.83617 -394.83617 -0.030452555 -0.011300457 -0.13240045 0.052343246 -394.83617 0 2130600 -394.83617 -394.83617 -0.067429473 0.027119399 -0.10050714 -0.12890067 -394.83617 0 2130700 -394.83617 -394.83617 0.001217889 0.001551499 0.0012090164 0.00089315142 -394.83617 0 2130800 -394.83617 -394.83617 5.9877858e-06 7.9887366e-05 0.00010341329 -0.0001653373 -394.83617 0 2130900 -394.83617 -394.83617 1.1130975e-09 -1.8113916e-08 4.6333765e-08 -2.4880556e-08 -394.83617 0 2130929 -394.83617 -394.83617 -5.8194628e-09 1.0966745e-08 -4.5880939e-09 -2.3837039e-08 -394.83617 0 Loop time of 1.16393 on 1 procs for 884 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.831910627 -394.836174049 -394.836174049 Force two-norm initial, final = 0.678432 3.40692e-11 Force max component initial, final = 0.648421 2.86772e-11 Final line search alpha, max atom move = 1 2.86772e-11 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98077 | 0.98077 | 0.98077 | 0.0 | 84.26 Neigh | 0.06135 | 0.06135 | 0.06135 | 0.0 | 5.27 Comm | 0.026407 | 0.026407 | 0.026407 | 0.0 | 2.27 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00093651 | 0.00093651 | 0.00093651 | 0.0 | 0.08 Other | | 0.09428 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 2130929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130929 -394.90465 -394.90465 -196.78059 33.092949 -93.620691 -529.81403 -394.90465 0 2131000 -394.90871 -394.90871 10.003966 19.110424 1.4229396 9.4785345 -394.90871 0 2131100 -394.90878 -394.90878 1.6797714 1.7243268 1.7418061 1.5731814 -394.90878 0 2131200 -394.90878 -394.90878 -0.58099649 -1.1006742 -0.32458454 -0.31773076 -394.90878 0 2131300 -394.90878 -394.90878 -0.48526649 -0.67320347 -0.4413502 -0.34124582 -394.90878 0 2131400 -394.90878 -394.90878 0.16890188 0.11656003 0.3913367 -0.0011910682 -394.90878 0 2131500 -394.90878 -394.90878 0.0014216351 0.0025864776 4.7254428e-05 0.0016311732 -394.90878 0 2131600 -394.90878 -394.90878 -2.7414834e-05 -2.5322219e-05 -2.9161304e-05 -2.7760977e-05 -394.90878 0 2131700 -394.90878 -394.90878 4.1814225e-08 2.2221842e-07 -9.5763397e-09 -8.71994e-08 -394.90878 0 2131800 -394.90878 -394.90878 2.8791009e-11 -4.8720953e-10 1.2627408e-09 -6.8915824e-10 -394.90878 0 2131826 -394.90878 -394.90878 3.3130674e-09 2.854827e-09 4.2507101e-09 2.8336649e-09 -394.90878 0 Loop time of 1.43236 on 1 procs for 897 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.904647409 -394.90877931 -394.90877931 Force two-norm initial, final = 0.66947 7.62304e-12 Force max component initial, final = 0.637068 5.10948e-12 Final line search alpha, max atom move = 1 5.10948e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2367 | 1.2367 | 1.2367 | 0.0 | 86.34 Neigh | 0.035073 | 0.035073 | 0.035073 | 0.0 | 2.45 Comm | 0.041504 | 0.041504 | 0.041504 | 0.0 | 2.90 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.1179 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2131826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131826 -394.98757 -394.98757 -154.03139 135.07699 -95.161248 -502.00992 -394.98757 0 2131900 -394.99122 -394.99122 4.4018548 9.1159542 4.0857193 0.0038909349 -394.99122 0 2132000 -394.99135 -394.99135 -2.851425 -1.6232403 -4.5697707 -2.3612639 -394.99135 0 2132100 -394.99136 -394.99136 0.31441174 0.043063184 0.1599017 0.74027035 -394.99136 0 2132200 -394.99136 -394.99136 -0.011488964 -0.033290405 -0.076344001 0.075167515 -394.99136 0 2132300 -394.99136 -394.99136 0.024895791 0.038148176 0.023488018 0.013051178 -394.99136 0 2132400 -394.99136 -394.99136 0.024114719 0.0073869473 0.030694868 0.034262341 -394.99136 0 2132500 -394.99136 -394.99136 -0.0071358707 -0.051857945 -0.01311673 0.043567063 -394.99136 0 2132600 -394.99136 -394.99136 -0.020182921 0.0071915224 -0.032679758 -0.035060526 -394.99136 0 2132700 -394.99136 -394.99136 -0.0025978628 -0.0038652793 -0.0027208817 -0.0012074273 -394.99136 0 2132800 -394.99136 -394.99136 -0.0018339451 -0.0014850654 -0.0036906073 -0.00032616257 -394.99136 0 2132900 -394.99136 -394.99136 -0.00014476108 1.881536e-05 -0.00029768875 -0.00015540984 -394.99136 0 2133000 -394.99136 -394.99136 -1.2612123e-07 1.7287231e-07 2.2151095e-07 -7.7274694e-07 -394.99136 0 2133100 -394.99136 -394.99136 -6.1336106e-10 -2.9855861e-09 3.6346615e-09 -2.4891586e-09 -394.99136 0 2133200 -394.99136 -394.99136 4.7262192e-09 3.1144186e-09 9.9524382e-09 1.1118007e-09 -394.99136 0 2133209 -394.99136 -394.99136 -1.1606592e-09 -1.2498972e-10 -1.3349147e-09 -2.0220731e-09 -394.99136 0 Loop time of 1.83964 on 1 procs for 1383 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.987571408 -394.991356124 -394.991356124 Force two-norm initial, final = 0.65627 4.16677e-12 Force max component initial, final = 0.60342 2.43112e-12 Final line search alpha, max atom move = 1 2.43112e-12 Iterations, force evaluations = 1383 2766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6577 | 1.6577 | 1.6577 | 0.0 | 90.11 Neigh | 0.020343 | 0.020343 | 0.020343 | 0.0 | 1.11 Comm | 0.048168 | 0.048168 | 0.048168 | 0.0 | 2.62 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.02 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.08 Other | | 0.1117 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2133209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133209 -395.07478 -395.07478 -136.26604 205.6741 -107.06705 -507.40517 -395.07478 0 2133300 -395.07881 -395.07881 7.9020459 8.7258487 -1.4828498 16.463139 -395.07881 0 2133400 -395.07886 -395.07886 -0.038309209 0.21957319 -0.44816673 0.11366592 -395.07886 0 2133500 -395.07886 -395.07886 0.46607447 0.31994445 0.39874711 0.67953185 -395.07886 0 2133600 -395.07886 -395.07886 -0.12440813 -0.061857738 -0.43287761 0.12151095 -395.07886 0 2133700 -395.07886 -395.07886 0.003453068 -0.022793736 -0.011473837 0.044626777 -395.07886 0 2133800 -395.07886 -395.07886 0.0081954046 -0.044895339 0.028247058 0.041234494 -395.07886 0 2133900 -395.07886 -395.07886 0.0076648572 -0.00037289577 0.0060692593 0.017298208 -395.07886 0 2134000 -395.07886 -395.07886 -0.0027701331 -0.0025174171 -0.0017155074 -0.0040774747 -395.07886 0 2134100 -395.07886 -395.07886 3.7250439e-05 4.7144358e-05 3.3430828e-05 3.1176131e-05 -395.07886 0 2134127 -395.07886 -395.07886 -1.8494494e-05 7.7589202e-06 -2.1378505e-05 -4.1863897e-05 -395.07886 0 Loop time of 1.00248 on 1 procs for 918 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074783117 -395.078864286 -395.078864286 Force two-norm initial, final = 0.691694 6.63766e-08 Force max component initial, final = 0.609742 5.03239e-08 Final line search alpha, max atom move = 1 5.03239e-08 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79624 | 0.79624 | 0.79624 | 0.0 | 79.43 Neigh | 0.084579 | 0.084579 | 0.084579 | 0.0 | 8.44 Comm | 0.037517 | 0.037517 | 0.037517 | 0.0 | 3.74 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00083756 | 0.00083756 | 0.00083756 | 0.0 | 0.08 Other | | 0.08314 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15676 ave 15676 max 15676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15676 Ave neighs/atom = 135.138 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 : 2134127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134127 -395.16375 -395.16375 -189.47 82.976307 -111.08448 -540.30182 -395.16375 0 2134200 -395.16797 -395.16797 3.4483303 8.1438399 0.45480167 1.7463495 -395.16797 0 2134300 -395.16806 -395.16806 3.4273952 5.7522794 0.3970589 4.1328473 -395.16806 0 2134400 -395.16806 -395.16806 -0.068808468 0.36058245 0.02312316 -0.59013101 -395.16806 0 2134500 -395.16806 -395.16806 -0.015565105 -0.38144485 0.23344958 0.10129995 -395.16806 0 2134600 -395.16806 -395.16806 0.1171957 0.20978418 0.080096238 0.061706666 -395.16806 0 2134700 -395.16806 -395.16806 0.022406213 0.036514528 -0.030774096 0.061478208 -395.16806 0 2134800 -395.16806 -395.16806 0.013938444 -0.0019044417 0.024492179 0.019227596 -395.16806 0 2134900 -395.16806 -395.16806 0.00094815588 0.0023915803 -0.0034118218 0.0038647091 -395.16806 0 2134941 -395.16806 -395.16806 -8.2033179e-05 0.00024935589 -0.00032378601 -0.00017166942 -395.16806 0 Loop time of 0.906426 on 1 procs for 814 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.163747226 -395.168057823 -395.168057823 Force two-norm initial, final = 0.694575 7.35355e-07 Force max component initial, final = 0.649125 3.88916e-07 Final line search alpha, max atom move = 1 3.88916e-07 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77794 | 0.77794 | 0.77794 | 0.0 | 85.82 Neigh | 0.02968 | 0.02968 | 0.02968 | 0.0 | 3.27 Comm | 0.02302 | 0.02302 | 0.02302 | 0.0 | 2.54 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.09 Other | | 0.07486 | | | 8.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 2134941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134941 -395.25013 -395.25013 -265.54104 -137.48875 -106.54728 -552.58709 -395.25013 0 2135000 -395.25435 -395.25435 1.737786 4.0870354 -0.95674723 2.0830699 -395.25435 0 2135100 -395.25443 -395.25443 -0.6505519 -0.041532628 -2.4141123 0.50398921 -395.25443 0 2135200 -395.25443 -395.25443 -0.19787178 -0.22363442 -0.12955603 -0.2404249 -395.25443 0 2135300 -395.25443 -395.25443 -0.092382869 0.35650267 -0.51750028 -0.116151 -395.25443 0 2135400 -395.25443 -395.25443 0.027219893 0.14567439 0.0055052544 -0.069519966 -395.25443 0 2135500 -395.25443 -395.25443 -0.006177082 -0.0059283782 -0.0081774031 -0.0044254645 -395.25443 0 2135600 -395.25443 -395.25443 -0.0035272589 -0.0039061782 -0.0047148504 -0.0019607482 -395.25443 0 2135700 -395.25443 -395.25443 3.0684045e-05 -0.00076990151 0.00086909925 -7.1456058e-06 -395.25443 0 2135800 -395.25443 -395.25443 -1.909178e-05 -1.7128509e-05 -7.6920967e-05 3.6774137e-05 -395.25443 0 2135900 -395.25443 -395.25443 -6.3077274e-09 -1.8389786e-08 -1.0974878e-07 1.0921538e-07 -395.25443 0 2136000 -395.25443 -395.25443 -6.8126835e-09 5.2676649e-08 -4.5586822e-08 -2.7527877e-08 -395.25443 0 2136051 -395.25443 -395.25443 -2.4752237e-10 2.5574756e-10 1.368062e-09 -2.3663767e-09 -395.25443 0 Loop time of 1.13604 on 1 procs for 1110 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.250127947 -395.254432192 -395.254432192 Force two-norm initial, final = 0.720188 4.2393e-12 Force max component initial, final = 0.663702 2.84257e-12 Final line search alpha, max atom move = 1 2.84257e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97966 | 0.97966 | 0.97966 | 0.0 | 86.23 Neigh | 0.026571 | 0.026571 | 0.026571 | 0.0 | 2.34 Comm | 0.028282 | 0.028282 | 0.028282 | 0.0 | 2.49 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.09 Other | | 0.1002 | | | 8.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 Neighbor list builds = 60 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2136051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136051 -395.3294 -395.3294 -340.10944 -341.25773 -105.07954 -573.99104 -395.3294 0 2136100 -395.33368 -395.33368 -35.606702 -43.206596 -21.198912 -42.414598 -395.33368 0 2136200 -395.33385 -395.33385 3.6754534 -1.1731729 7.0669644 5.1325687 -395.33385 0 2136300 -395.33385 -395.33385 -0.3328611 -0.48858236 -0.21191665 -0.29808429 -395.33385 0 2136400 -395.33385 -395.33385 -0.018973696 0.040487734 -0.076017387 -0.021391436 -395.33385 0 2136500 -395.33385 -395.33385 -0.021744261 -0.072971097 0.039148659 -0.031410346 -395.33385 0 2136600 -395.33385 -395.33385 -4.689245e-05 -0.00023920077 -9.6703308e-05 0.00019522673 -395.33385 0 2136700 -395.33385 -395.33385 6.6861099e-06 0.00036497037 -0.00058842863 0.00024351659 -395.33385 0 2136800 -395.33385 -395.33385 -1.3646392e-08 1.745885e-07 -1.2989133e-07 -8.5636343e-08 -395.33385 0 2136900 -395.33385 -395.33385 6.0909612e-09 7.6298914e-09 1.2120862e-08 -1.47787e-09 -395.33385 0 2137000 -395.33385 -395.33385 2.5991328e-09 7.1747499e-09 -5.5877784e-11 6.785263e-10 -395.33385 0 2137037 -395.33385 -395.33385 -5.9217521e-10 -1.0617729e-09 1.1715221e-09 -1.8862748e-09 -395.33385 0 Loop time of 0.990136 on 1 procs for 986 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.329395716 -395.333854262 -395.333854262 Force two-norm initial, final = 0.833722 3.09215e-12 Force max component initial, final = 0.689169 2.26479e-12 Final line search alpha, max atom move = 1 2.26479e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8395 | 0.8395 | 0.8395 | 0.0 | 84.79 Neigh | 0.030859 | 0.030859 | 0.030859 | 0.0 | 3.12 Comm | 0.027004 | 0.027004 | 0.027004 | 0.0 | 2.73 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.02 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.09 Other | | 0.09165 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2137037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137037 -395.39619 -395.39619 -329.34004 -427.51017 -66.782832 -493.72712 -395.39619 0 2137100 -395.39922 -395.39922 -28.843045 -3.9751284 -36.993211 -45.560797 -395.39922 0 2137200 -395.3993 -395.3993 3.0692658 0.10436854 6.5936466 2.5097824 -395.3993 0 2137300 -395.3993 -395.3993 0.14770486 -0.11081485 0.48897943 0.064949995 -395.3993 0 2137398 -395.3993 -395.3993 -0.053327204 -0.052479007 -0.040870133 -0.066632473 -395.3993 0 Loop time of 0.457895 on 1 procs for 361 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.396192257 -395.399303776 -395.399303776 Force two-norm initial, final = 0.803871 0.000136897 Force max component initial, final = 0.592547 7.99645e-05 Final line search alpha, max atom move = 1 7.99645e-05 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37601 | 0.37601 | 0.37601 | 0.0 | 82.12 Neigh | 0.039735 | 0.039735 | 0.039735 | 0.0 | 8.68 Comm | 0.011981 | 0.011981 | 0.011981 | 0.0 | 2.62 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.08 Other | | 0.02976 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 93 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 : 2137398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137398 -395.44263 -395.44263 -251.71582 -391.32137 -17.073083 -346.753 -395.44263 0 2137400 -395.44278 -395.44278 -45.698428 -33.051364 -78.407903 -25.636016 -395.44278 0 2137500 -395.44408 -395.44408 4.5002121 0.63697713 6.4939504 6.3697087 -395.44408 0 2137600 -395.4441 -395.4441 0.53251631 0.39517348 0.82682427 0.3755512 -395.4441 0 2137700 -395.4441 -395.4441 -0.32280041 -0.58989078 -0.36978782 -0.0087226263 -395.4441 0 2137800 -395.4441 -395.4441 0.063757402 0.043783434 0.061913523 0.085575249 -395.4441 0 2137900 -395.4441 -395.4441 0.033185195 0.026403777 0.046138806 0.027013002 -395.4441 0 2138000 -395.4441 -395.4441 0.00027852423 0.0053247856 -0.00096346263 -0.0035257503 -395.4441 0 2138100 -395.4441 -395.4441 0.0075686627 0.0052714774 0.010555861 0.0068786497 -395.4441 0 2138200 -395.4441 -395.4441 0.00011377423 0.00020901271 -0.00035832651 0.00049063649 -395.4441 0 2138300 -395.4441 -395.4441 1.4106675e-05 1.5254374e-05 1.4542137e-05 1.2523515e-05 -395.4441 0 2138400 -395.4441 -395.4441 5.4095423e-08 -2.045417e-07 4.2716777e-08 3.2411119e-07 -395.4441 0 2138500 -395.4441 -395.4441 -3.4505644e-08 -2.2695853e-08 -2.999222e-08 -5.082886e-08 -395.4441 0 2138600 -395.4441 -395.4441 1.3729286e-09 4.6864076e-10 1.5067682e-09 2.143377e-09 -395.4441 0 2138700 -395.4441 -395.4441 -9.3246659e-11 -1.3595351e-09 -2.3787138e-10 1.3176665e-09 -395.4441 0 2138729 -395.4441 -395.4441 3.4335655e-10 6.2984937e-10 -7.3975215e-10 1.1399724e-09 -395.4441 0 Loop time of 2.84371 on 1 procs for 1331 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.442632313 -395.444103302 -395.444103302 Force two-norm initial, final = 0.636443 1.9407e-12 Force max component initial, final = 0.469459 1.36749e-12 Final line search alpha, max atom move = 1 1.36749e-12 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4833 | 2.4833 | 2.4833 | 0.0 | 87.33 Neigh | 0.070443 | 0.070443 | 0.070443 | 0.0 | 2.48 Comm | 0.068211 | 0.068211 | 0.068211 | 0.0 | 2.40 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.01 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.05 Other | | 0.22 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 2138729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138729 -395.4656 -395.4656 -120.75373 -249.6531 36.584272 -149.19236 -395.4656 0 2138800 -395.46589 -395.46589 1.5181687 6.2240786 -2.7850983 1.1155258 -395.46589 0 2138900 -395.4659 -395.4659 -1.9062314 0.24837063 -3.9296238 -2.0374411 -395.4659 0 2139000 -395.4659 -395.4659 0.087147856 0.47789984 0.06828644 -0.28474271 -395.4659 0 2139100 -395.4659 -395.4659 -0.1713266 -0.0061600344 -0.14201822 -0.36580155 -395.4659 0 2139200 -395.4659 -395.4659 0.0044157856 0.01635632 0.0054489643 -0.0085579279 -395.4659 0 2139300 -395.4659 -395.4659 0.001263357 0.0044910544 -0.0040894723 0.0033884889 -395.4659 0 2139400 -395.4659 -395.4659 0.0021987284 0.000256638 0.0033790052 0.002960542 -395.4659 0 2139500 -395.4659 -395.4659 -0.00012398716 -0.00017774715 -4.4977517e-05 -0.00014923681 -395.4659 0 2139600 -395.4659 -395.4659 -2.1521818e-07 -1.8400569e-07 -2.3695574e-07 -2.2469311e-07 -395.4659 0 2139700 -395.4659 -395.4659 -5.4048061e-09 -4.8774909e-09 -7.0817492e-09 -4.2551782e-09 -395.4659 0 2139800 -395.4659 -395.4659 -3.5286092e-09 -3.9647629e-09 -3.9476528e-09 -2.6734118e-09 -395.4659 0 2139840 -395.4659 -395.4659 -1.5748679e-10 -2.447134e-09 -1.6880497e-09 3.6627233e-09 -395.4659 0 Loop time of 1.5565 on 1 procs for 1111 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.465601937 -395.465902993 -395.465902993 Force two-norm initial, final = 0.354088 5.95387e-12 Force max component initial, final = 0.299411 4.39239e-12 Final line search alpha, max atom move = 1 4.39239e-12 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3477 | 1.3477 | 1.3477 | 0.0 | 86.58 Neigh | 0.01035 | 0.01035 | 0.01035 | 0.0 | 0.66 Comm | 0.048042 | 0.048042 | 0.048042 | 0.0 | 3.09 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.07 Other | | 0.1492 | | | 9.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 2139840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139840 -395.46574 -395.46574 29.443098 -60.682803 93.437627 55.57447 -395.46574 0 2139900 -395.46584 -395.46584 0.79224545 0.97379968 0.66672035 0.7362163 -395.46584 0 2140000 -395.46585 -395.46585 -0.79078748 -0.15181598 -2.291273 0.070726521 -395.46585 0 2140100 -395.46585 -395.46585 -0.54415875 -0.15396111 -0.41075832 -1.0677568 -395.46585 0 2140200 -395.46585 -395.46585 0.097288041 0.17661056 0.077471575 0.037781992 -395.46585 0 2140300 -395.46585 -395.46585 -0.087543888 0.76983516 -0.70834505 -0.32412178 -395.46585 0 2140400 -395.46585 -395.46585 0.0035716948 0.094170247 -0.16947534 0.086020182 -395.46585 0 2140500 -395.46585 -395.46585 -0.062632222 0.033843087 -0.067194574 -0.15454518 -395.46585 0 2140600 -395.46585 -395.46585 -0.01023298 0.0051527999 -0.0097147962 -0.026136944 -395.46585 0 2140700 -395.46585 -395.46585 0.0052005152 0.010645458 0.006230711 -0.0012746238 -395.46585 0 2140800 -395.46585 -395.46585 0.0096085649 0.0036260235 0.0071882172 0.018011454 -395.46585 0 2140900 -395.46585 -395.46585 3.0790111e-05 0.00034465222 -0.00027551921 2.3237325e-05 -395.46585 0 2141000 -395.46585 -395.46585 8.8103818e-07 5.415938e-06 3.6303208e-05 -3.9076032e-05 -395.46585 0 2141100 -395.46585 -395.46585 -1.3062851e-05 3.2616339e-07 -1.4502265e-05 -2.501245e-05 -395.46585 0 2141200 -395.46585 -395.46585 -9.4354497e-09 -4.0119083e-08 2.4269458e-07 -2.3088185e-07 -395.46585 0 2141300 -395.46585 -395.46585 -2.6292462e-07 -2.0029134e-07 -3.3501834e-07 -2.5346419e-07 -395.46585 0 2141392 -395.46585 -395.46585 -1.2142191e-09 -1.5382199e-09 -7.800721e-10 -1.3243652e-09 -395.46585 0 Loop time of 1.723 on 1 procs for 1552 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.465744287 -395.465850341 -395.465850341 Force two-norm initial, final = 0.152141 4.1043e-12 Force max component initial, final = 0.112043 1.84481e-12 Final line search alpha, max atom move = 1 1.84481e-12 Iterations, force evaluations = 1552 3104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.528 | 1.528 | 1.528 | 0.0 | 88.68 Neigh | 0.0081403 | 0.0081403 | 0.0081403 | 0.0 | 0.47 Comm | 0.051086 | 0.051086 | 0.051086 | 0.0 | 2.96 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.02 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.08 Other | | 0.1339 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15634 ave 15634 max 15634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15634 Ave neighs/atom = 134.776 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 : 2141392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2141392 -395.48337 -395.48337 -128.37957 -62.067214 -153.56885 -169.50266 -395.48337 0 2141400 -395.48358 -395.48358 -6.6990776 -11.167781 -11.280179 2.3507272 -395.48358 0 2141500 -395.48368 -395.48368 5.7925447 7.9081071 5.9109801 3.558547 -395.48368 0 2141600 -395.48368 -395.48368 0.18081295 0.12582386 0.51333613 -0.096721137 -395.48368 0 2141700 -395.48368 -395.48368 -0.13113264 -0.051519458 -0.066350331 -0.27552814 -395.48368 0 2141800 -395.48368 -395.48368 -0.019039035 -0.015999764 -0.015866732 -0.02525061 -395.48368 0 2141900 -395.48368 -395.48368 -0.0030573533 -0.0090980588 -0.011251369 0.011177368 -395.48368 0 2142000 -395.48368 -395.48368 -0.0011320118 -0.0035049092 -0.00257696 0.0026858339 -395.48368 0 2142100 -395.48368 -395.48368 2.3961819e-07 -4.9856632e-06 -1.6794288e-06 7.3839466e-06 -395.48368 0 2142200 -395.48368 -395.48368 -6.6674117e-09 4.641473e-09 -6.7447036e-10 -2.3969238e-08 -395.48368 0 2142243 -395.48368 -395.48368 1.5313984e-09 -9.7485775e-10 2.4481906e-09 3.1208623e-09 -395.48368 0 Loop time of 1.51492 on 1 procs for 851 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.483371301 -395.48368491 -395.48368491 Force two-norm initial, final = 0.288175 1.54808e-11 Force max component initial, final = 0.20326 4.04154e-12 Final line search alpha, max atom move = 1 4.04154e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2922 | 1.2922 | 1.2922 | 0.0 | 85.30 Neigh | 0.060467 | 0.060467 | 0.060467 | 0.0 | 3.99 Comm | 0.023389 | 0.023389 | 0.023389 | 0.0 | 1.54 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.016445 | 0.016445 | 0.016445 | 0.0 | 1.09 Other | | 0.1222 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 54 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 : 2142243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142243 -395.46328 -395.46328 142.62056 95.877033 143.54715 188.4375 -395.46328 0 2142300 -395.46363 -395.46363 -0.85291719 1.1610889 -2.027186 -1.6926544 -395.46363 0 2142400 -395.46365 -395.46365 -0.53505657 -0.39593681 -0.43782245 -0.77141045 -395.46365 0 2142500 -395.46365 -395.46365 0.024655522 -0.47673849 -0.37352724 0.9242323 -395.46365 0 2142600 -395.46365 -395.46365 0.012346638 -0.052169239 0.0021239846 0.087085169 -395.46365 0 2142700 -395.46365 -395.46365 0.00090283189 0.0035414317 0.0050912445 -0.0059241805 -395.46365 0 2142702 -395.46365 -395.46365 0.027762631 0.0086131157 0.00065392242 0.074020856 -395.46365 0 Loop time of 0.469627 on 1 procs for 459 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.463281105 -395.46364673 -395.46364673 Force two-norm initial, final = 0.310906 9.16418e-05 Force max component initial, final = 0.225929 8.8753e-05 Final line search alpha, max atom move = 1 8.8753e-05 Iterations, force evaluations = 459 918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40423 | 0.40423 | 0.40423 | 0.0 | 86.08 Neigh | 0.017239 | 0.017239 | 0.017239 | 0.0 | 3.67 Comm | 0.012166 | 0.012166 | 0.012166 | 0.0 | 2.59 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.02 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.09 Other | | 0.03548 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 2142702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142702 -395.42246 -395.42246 221.77301 171.37207 208.62273 285.32422 -395.42246 0 2142800 -395.42318 -395.42318 0.54117935 0.079322976 0.77288825 0.77132681 -395.42318 0 2142900 -395.42319 -395.42319 -0.24534534 -0.075455479 -0.20997727 -0.45060328 -395.42319 0 2143000 -395.42319 -395.42319 0.17081323 0.32384204 -0.087680822 0.27627848 -395.42319 0 2143100 -395.42319 -395.42319 0.084462511 0.012540505 0.12998896 0.11085807 -395.42319 0 2143200 -395.42319 -395.42319 -0.016622418 -0.023993165 0.058376601 -0.084250689 -395.42319 0 2143300 -395.42319 -395.42319 -0.006656754 -0.00201254 -0.012159801 -0.0057979211 -395.42319 0 2143400 -395.42319 -395.42319 -0.00019738757 0.0045714804 0.0025240642 -0.0076877074 -395.42319 0 2143482 -395.42319 -395.42319 -7.0140497e-05 -3.4125425e-05 -8.953719e-05 -8.6758876e-05 -395.42319 0 Loop time of 1.13129 on 1 procs for 780 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.422464792 -395.423188695 -395.423188695 Force two-norm initial, final = 0.476746 3.00937e-07 Force max component initial, final = 0.342151 1.07389e-07 Final line search alpha, max atom move = 1 1.07389e-07 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99276 | 0.99276 | 0.99276 | 0.0 | 87.75 Neigh | 0.030019 | 0.030019 | 0.030019 | 0.0 | 2.65 Comm | 0.032938 | 0.032938 | 0.032938 | 0.0 | 2.91 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.07 Other | | 0.07469 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 2143482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143482 -395.36428 -395.36428 258.1962 179.43948 240.2089 354.94022 -395.36428 0 2143500 -395.3653 -395.3653 15.875377 17.395102 18.183947 12.047081 -395.3653 0 2143600 -395.36547 -395.36547 -1.9444931 1.3356393 -9.8897815 2.7206628 -395.36547 0 2143700 -395.36548 -395.36548 0.058935238 -0.022625294 0.28465818 -0.085227169 -395.36548 0 2143800 -395.36548 -395.36548 -0.039470371 -0.07607627 -0.025233992 -0.017100852 -395.36548 0 2143900 -395.36548 -395.36548 -0.0048018212 -0.0026392791 -0.0082069299 -0.0035592545 -395.36548 0 2144000 -395.36548 -395.36548 0.0022039356 0.0028010619 0.0016228311 0.0021879136 -395.36548 0 2144100 -395.36548 -395.36548 -0.00010032232 0.00053156454 -0.00048298641 -0.00034954509 -395.36548 0 2144200 -395.36548 -395.36548 -5.3753788e-07 1.9929056e-05 2.3555178e-06 -2.3897187e-05 -395.36548 0 2144297 -395.36548 -395.36548 -1.1220824e-08 4.870185e-08 -3.268863e-07 2.4452198e-07 -395.36548 0 Loop time of 1.25185 on 1 procs for 815 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.364281209 -395.36548297 -395.36548297 Force two-norm initial, final = 0.565068 5.02134e-10 Force max component initial, final = 0.425744 3.92186e-10 Final line search alpha, max atom move = 1 3.92186e-10 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1146 | 1.1146 | 1.1146 | 0.0 | 89.03 Neigh | 0.030468 | 0.030468 | 0.030468 | 0.0 | 2.43 Comm | 0.022842 | 0.022842 | 0.022842 | 0.0 | 1.82 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.07 Other | | 0.08299 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2144297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144297 -395.29831 -395.29831 300.74413 206.81905 250.40875 445.00458 -395.29831 0 2144300 -395.29852 -395.29852 262.5028 273.71309 250.21909 263.57622 -395.29852 0 2144400 -395.30052 -395.30052 1.439062 2.4316518 -0.21606193 2.1015963 -395.30052 0 2144500 -395.30056 -395.30056 2.9252336 1.125143 6.1604967 1.490061 -395.30056 0 2144600 -395.30056 -395.30056 -0.19924882 -0.012906143 -0.27340464 -0.31143568 -395.30056 0 2144675 -395.30056 -395.30056 -0.10042507 -0.092038412 -0.13115108 -0.078085713 -395.30056 0 Loop time of 0.402135 on 1 procs for 378 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 = -395.298305077 -395.300562836 -395.300562836 Force two-norm initial, final = 0.672907 0.000218153 Force max component initial, final = 0.533945 0.000157424 Final line search alpha, max atom move = 1 0.000157424 Iterations, force evaluations = 378 756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31694 | 0.31694 | 0.31694 | 0.0 | 78.81 Neigh | 0.042091 | 0.042091 | 0.042091 | 0.0 | 10.47 Comm | 0.012236 | 0.012236 | 0.012236 | 0.0 | 3.04 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.02 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.09 Other | | 0.03043 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 92 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 : 2144675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144675 -395.23691 -395.23691 261.97709 159.35944 233.96126 392.61058 -395.23691 0 2144700 -395.23851 -395.23851 -2.0974282 6.2950125 -9.3843672 -3.2029299 -395.23851 0 2144800 -395.23873 -395.23873 4.3032407 -1.1339326 7.4598962 6.5837585 -395.23873 0 2144900 -395.23874 -395.23874 -0.79084207 -0.84588929 -1.274797 -0.25183994 -395.23874 0 2145000 -395.23874 -395.23874 -0.070554517 -0.1420913 -0.1174146 0.047842352 -395.23874 0 2145044 -395.23874 -395.23874 0.018588365 -0.044231682 -0.020069587 0.12006636 -395.23874 0 Loop time of 0.487773 on 1 procs for 369 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.236913716 -395.238739154 -395.238739154 Force two-norm initial, final = 0.591523 0.00015609 Force max component initial, final = 0.471271 0.000144136 Final line search alpha, max atom move = 1 0.000144136 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40225 | 0.40225 | 0.40225 | 0.0 | 82.47 Neigh | 0.028141 | 0.028141 | 0.028141 | 0.0 | 5.77 Comm | 0.011132 | 0.011132 | 0.011132 | 0.0 | 2.28 Output | 7.534e-05 | 7.534e-05 | 7.534e-05 | 0.0 | 0.02 Modify | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.08 Other | | 0.04578 | | | 9.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 68 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 : 2145044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145044 -395.18299 -395.18299 174.18692 66.321648 184.69512 271.54399 -395.18299 0 2145100 -395.18379 -395.18379 9.7264793 3.4233894 -6.4363249 32.192373 -395.18379 0 2145200 -395.18384 -395.18384 0.56114576 0.38972798 0.21914865 1.0745607 -395.18384 0 2145300 -395.18384 -395.18384 -0.23895784 0.046748346 -0.37603942 -0.38758246 -395.18384 0 2145400 -395.18384 -395.18384 -0.1857885 -0.22824863 -0.22154982 -0.10756705 -395.18384 0 2145500 -395.18384 -395.18384 -0.070732687 -0.084209102 0.0029119156 -0.13090088 -395.18384 0 2145600 -395.18384 -395.18384 0.0016628681 -0.011111871 0.029720144 -0.013619669 -395.18384 0 2145700 -395.18384 -395.18384 0.00087031617 0.00064956626 0.0010506375 0.00091074472 -395.18384 0 2145800 -395.18384 -395.18384 3.1664074e-06 1.3580267e-05 -4.9770507e-06 8.9600587e-07 -395.18384 0 2145900 -395.18384 -395.18384 2.0072612e-09 2.6358399e-09 1.9771221e-10 3.1882315e-09 -395.18384 0 2145908 -395.18384 -395.18384 1.3062939e-08 3.4266819e-08 1.4763208e-09 3.4456773e-09 -395.18384 0 Loop time of 1.10352 on 1 procs for 864 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.182994098 -395.183840329 -395.183840329 Force two-norm initial, final = 0.408423 4.16835e-11 Force max component initial, final = 0.326071 4.11596e-11 Final line search alpha, max atom move = 1 4.11596e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91639 | 0.91639 | 0.91639 | 0.0 | 83.04 Neigh | 0.05615 | 0.05615 | 0.05615 | 0.0 | 5.09 Comm | 0.063991 | 0.063991 | 0.063991 | 0.0 | 5.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.02 Modify | 0.00084043 | 0.00084043 | 0.00084043 | 0.0 | 0.08 Other | | 0.06597 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 2145908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145908 -395.14035 -395.14035 105.36604 14.695784 111.28064 190.1217 -395.14035 0 2146000 -395.14073 -395.14073 -1.5093833 -2.3587451 -3.3470873 1.1776825 -395.14073 0 2146100 -395.14074 -395.14074 0.54619464 0.43363262 0.72985202 0.47509927 -395.14074 0 2146200 -395.14074 -395.14074 0.13514894 0.11745943 0.097189186 0.19079821 -395.14074 0 2146300 -395.14074 -395.14074 -0.00012527324 -0.00013902096 0.00028805242 -0.00052485116 -395.14074 0 2146400 -395.14074 -395.14074 1.2210017e-05 4.2304813e-05 1.1407252e-06 -6.8154872e-06 -395.14074 0 2146500 -395.14074 -395.14074 -4.425328e-08 -7.2330461e-07 -8.6934309e-07 1.4598879e-06 -395.14074 0 2146583 -395.14074 -395.14074 7.0341604e-09 -1.3941196e-08 4.4807211e-10 3.4595605e-08 -395.14074 0 Loop time of 0.662646 on 1 procs for 675 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 = -395.140354647 -395.140736463 -395.140736463 Force two-norm initial, final = 0.268579 5.37828e-11 Force max component initial, final = 0.22836 4.15537e-11 Final line search alpha, max atom move = 1 4.15537e-11 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.565 | 0.565 | 0.565 | 0.0 | 85.26 Neigh | 0.023713 | 0.023713 | 0.023713 | 0.0 | 3.58 Comm | 0.018626 | 0.018626 | 0.018626 | 0.0 | 2.81 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.10 Other | | 0.05455 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 2146583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2146583 -395.11385 -395.11385 43.860171 -13.812835 24.466068 120.92728 -395.11385 0 2146600 -395.11394 -395.11394 -5.6883107 -8.753521 9.1769181 -17.488329 -395.11394 0 2146700 -395.11397 -395.11397 -1.0021283 -0.92888397 -1.4007052 -0.67679591 -395.11397 0 2146800 -395.11397 -395.11397 -0.9112523 -2.3477532 0.13621202 -0.52221571 -395.11397 0 2146900 -395.11397 -395.11397 0.19886637 0.30577761 0.076188131 0.21463337 -395.11397 0 2147000 -395.11397 -395.11397 -0.027458853 -0.040900762 -0.020495705 -0.020980091 -395.11397 0 2147037 -395.11397 -395.11397 -0.00063257307 0.0051287377 -0.0089426931 0.0019162362 -395.11397 0 Loop time of 0.658912 on 1 procs for 454 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113854001 -395.113972319 -395.113972319 Force two-norm initial, final = 0.150368 1.87586e-05 Force max component initial, final = 0.145274 1.07443e-05 Final line search alpha, max atom move = 1 1.07443e-05 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55262 | 0.55262 | 0.55262 | 0.0 | 83.87 Neigh | 0.015309 | 0.015309 | 0.015309 | 0.0 | 2.32 Comm | 0.037406 | 0.037406 | 0.037406 | 0.0 | 5.68 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.07 Other | | 0.053 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 Neighbor list builds = 34 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 : 2147037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147037 -395.10543 -395.10543 -19.493397 -40.261964 -66.890112 48.671885 -395.10543 0 2147100 -395.10547 -395.10547 -3.666509 -4.8821294 -1.8479785 -4.269419 -395.10547 0 2147200 -395.10547 -395.10547 -0.11670826 -0.52530037 0.10893763 0.066237962 -395.10547 0 2147300 -395.10547 -395.10547 -0.086122895 -0.036228261 -0.066657815 -0.15548261 -395.10547 0 2147400 -395.10547 -395.10547 0.0020502772 0.010925667 -0.0098716538 0.0050968186 -395.10547 0 2147500 -395.10547 -395.10547 0.0028625355 0.0014046771 0.002715911 0.0044670183 -395.10547 0 2147600 -395.10547 -395.10547 -2.7664036e-05 0.00014329737 -3.3704673e-05 -0.0001925848 -395.10547 0 2147700 -395.10547 -395.10547 1.0675857e-07 1.2746294e-07 -1.9268399e-06 2.1196526e-06 -395.10547 0 2147800 -395.10547 -395.10547 -4.4697585e-10 1.3440335e-08 3.5676421e-09 -1.8348904e-08 -395.10547 0 2147847 -395.10547 -395.10547 9.8330016e-09 1.721388e-08 2.0441506e-09 1.0240974e-08 -395.10547 0 Loop time of 0.958901 on 1 procs for 810 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.105431516 -395.105469566 -395.105469566 Force two-norm initial, final = 0.111826 2.89028e-11 Force max component initial, final = 0.0803641 2.06817e-11 Final line search alpha, max atom move = 1 2.06817e-11 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83368 | 0.83368 | 0.83368 | 0.0 | 86.94 Neigh | 0.0042093 | 0.0042093 | 0.0042093 | 0.0 | 0.44 Comm | 0.045181 | 0.045181 | 0.045181 | 0.0 | 4.71 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.02 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.08 Other | | 0.07491 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 2147847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147847 -395.11377 -395.11377 -90.745207 -82.961384 -152.05075 -37.223488 -395.11377 0 2147900 -395.11397 -395.11397 3.328574 -4.4256862 9.6975025 4.7139058 -395.11397 0 2148000 -395.11397 -395.11397 -0.50789642 -0.047985673 -0.50919222 -0.96651136 -395.11397 0 2148100 -395.11397 -395.11397 -0.69519215 -0.43784072 -1.0996465 -0.54808925 -395.11397 0 2148200 -395.11397 -395.11397 0.1396636 0.006405798 0.45432946 -0.041744467 -395.11397 0 2148300 -395.11397 -395.11397 -0.011074603 -0.00084483189 -0.017836475 -0.014542502 -395.11397 0 2148400 -395.11397 -395.11397 -0.036192449 -0.040926711 -0.035093559 -0.032557079 -395.11397 0 2148500 -395.11397 -395.11397 -1.0645747e-05 -4.9563398e-05 -0.00010992489 0.00012755104 -395.11397 0 2148600 -395.11397 -395.11397 1.104832e-06 1.3075116e-06 8.6115455e-07 1.1458299e-06 -395.11397 0 2148700 -395.11397 -395.11397 -1.8937788e-09 -1.3041778e-08 -8.2880189e-10 8.1892431e-09 -395.11397 0 2148743 -395.11397 -395.11397 -2.4598649e-08 -2.6459199e-08 -2.894658e-08 -1.839017e-08 -395.11397 0 Loop time of 1.67014 on 1 procs for 896 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.113768112 -395.113974396 -395.113974396 Force two-norm initial, final = 0.216983 5.22509e-11 Force max component initial, final = 0.182674 3.47753e-11 Final line search alpha, max atom move = 1 3.47753e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4728 | 1.4728 | 1.4728 | 0.0 | 88.18 Neigh | 0.013317 | 0.013317 | 0.013317 | 0.0 | 0.80 Comm | 0.024787 | 0.024787 | 0.024787 | 0.0 | 1.48 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.06 Other | | 0.1581 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 2148743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148743 -395.13527 -395.13527 -170.80676 -150.77351 -217.5275 -144.11928 -395.13527 0 2148800 -395.13596 -395.13596 -1.4380247 -1.8910189 -0.4657654 -1.9572899 -395.13596 0 2148900 -395.13598 -395.13598 -0.48966649 -0.56817786 -0.68403006 -0.21679155 -395.13598 0 2149000 -395.13598 -395.13598 -0.5380606 -1.1743303 0.093345876 -0.53319738 -395.13598 0 2149100 -395.13598 -395.13598 -0.74547965 -0.19620772 -1.1641782 -0.87605299 -395.13598 0 2149200 -395.13598 -395.13598 -0.17066613 -0.1654313 -0.25074152 -0.095825581 -395.13598 0 2149300 -395.13598 -395.13598 0.071899483 0.10401748 0.087402826 0.024278145 -395.13598 0 2149400 -395.13598 -395.13598 -0.0098929549 -0.033236197 0.081914499 -0.078357166 -395.13598 0 2149500 -395.13598 -395.13598 0.011811435 -0.0060110296 0.026136301 0.015309033 -395.13598 0 2149600 -395.13598 -395.13598 0.0061039323 0.0078211063 0.0054538305 0.0050368601 -395.13598 0 2149700 -395.13598 -395.13598 0.0059981515 0.0015351691 0.012871227 0.0035880583 -395.13598 0 2149800 -395.13598 -395.13598 0.0058523352 0.012154357 -0.0017749437 0.0071775922 -395.13598 0 2149900 -395.13598 -395.13598 -3.2062331e-06 -2.0164253e-06 2.0375533e-05 -2.7977807e-05 -395.13598 0 2150000 -395.13598 -395.13598 1.6891446e-07 1.998947e-07 1.1912534e-07 1.8772335e-07 -395.13598 0 2150068 -395.13598 -395.13598 -3.6345766e-08 -2.7509427e-08 -3.3805941e-08 -4.772193e-08 -395.13598 0 Loop time of 1.31385 on 1 procs for 1325 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135266049 -395.135984116 -395.135984116 Force two-norm initial, final = 0.369242 7.99917e-11 Force max component initial, final = 0.261296 5.73117e-11 Final line search alpha, max atom move = 1 5.73117e-11 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1526 | 1.1526 | 1.1526 | 0.0 | 87.72 Neigh | 0.014417 | 0.014417 | 0.014417 | 0.0 | 1.10 Comm | 0.032713 | 0.032713 | 0.032713 | 0.0 | 2.49 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.02 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.09 Other | | 0.1127 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 2150068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2150068 -395.16668 -395.16668 -252.75364 -234.4773 -247.76809 -276.01554 -395.16668 0 2150100 -395.16832 -395.16832 7.0108666 18.31643 -3.2184307 5.9346005 -395.16832 0 2150200 -395.16845 -395.16845 -0.49666943 -0.59792818 -0.39110759 -0.50097252 -395.16845 0 2150300 -395.16845 -395.16845 -0.25240147 1.2812282 -0.75139512 -1.2870375 -395.16845 0 2150400 -395.16845 -395.16845 0.23171786 0.11133547 0.2046909 0.3791272 -395.16845 0 2150500 -395.16845 -395.16845 0.041819363 0.049122818 0.068260853 0.0080744179 -395.16845 0 2150600 -395.16845 -395.16845 0.0077439678 -0.022633399 0.066959569 -0.021094266 -395.16845 0 2150700 -395.16845 -395.16845 0.031863571 -0.012958796 0.056581816 0.051967693 -395.16845 0 2150800 -395.16845 -395.16845 -0.03025164 0.024612787 -0.094584119 -0.020783587 -395.16845 0 2150900 -395.16845 -395.16845 -0.018182836 -8.6034731e-05 -0.040455513 -0.014006959 -395.16845 0 2151000 -395.16845 -395.16845 -0.010496117 -0.020821419 0.0013701291 -0.01203706 -395.16845 0 2151100 -395.16845 -395.16845 -0.0065300846 -0.00063823709 -0.01379954 -0.0051524771 -395.16845 0 2151200 -395.16845 -395.16845 0.00090388698 0.00034810565 0.0014792846 0.00088427067 -395.16845 0 2151300 -395.16845 -395.16845 0.00075870885 -0.0015760358 0.0028688909 0.0009832715 -395.16845 0 2151400 -395.16845 -395.16845 0.00020135669 -0.00030895068 0.0010345119 -0.00012149109 -395.16845 0 2151500 -395.16845 -395.16845 3.8944932e-05 2.8197757e-05 5.3136703e-05 3.5500335e-05 -395.16845 0 2151600 -395.16845 -395.16845 9.8324366e-08 8.1615633e-07 -6.3461839e-07 1.1343516e-07 -395.16845 0 2151700 -395.16845 -395.16845 -1.9246611e-10 -7.3277734e-10 8.2066056e-11 7.3312942e-11 -395.16845 0 2151715 -395.16845 -395.16845 9.4604235e-10 2.2456147e-10 1.1376012e-09 1.4759644e-09 -395.16845 0 Loop time of 2.12257 on 1 procs for 1647 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.166679691 -395.168451282 -395.168451282 Force two-norm initial, final = 0.538419 3.32301e-12 Force max component initial, final = 0.331457 1.77206e-12 Final line search alpha, max atom move = 1 1.77206e-12 Iterations, force evaluations = 1647 3294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8754 | 1.8754 | 1.8754 | 0.0 | 88.36 Neigh | 0.030814 | 0.030814 | 0.030814 | 0.0 | 1.45 Comm | 0.044835 | 0.044835 | 0.044835 | 0.0 | 2.11 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.02 Modify | 0.0016677 | 0.0016677 | 0.0016677 | 0.0 | 0.08 Other | | 0.1694 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 Neighbor list builds = 80 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 : 2151715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151715 -395.20532 -395.20532 -254.38543 -222.97679 -247.45008 -292.72941 -395.20532 0 2151800 -395.20683 -395.20683 0.59690931 2.128839 1.4255106 -1.7636217 -395.20683 0 2151900 -395.20688 -395.20688 3.8103907 3.068936 4.8143857 3.5478502 -395.20688 0 2152000 -395.20688 -395.20688 -0.047027774 0.49539204 0.051651753 -0.68812711 -395.20688 0 2152100 -395.20688 -395.20688 0.084086866 0.11626031 0.24899989 -0.1129996 -395.20688 0 2152200 -395.20688 -395.20688 0.032911752 0.13442437 -0.04618422 0.010495109 -395.20688 0 2152300 -395.20688 -395.20688 -0.050255591 -0.039220043 -0.0547267 -0.056820029 -395.20688 0 2152400 -395.20688 -395.20688 -0.017135869 -0.010551874 -0.011608651 -0.029247081 -395.20688 0 2152500 -395.20688 -395.20688 -0.03465489 -0.032080171 -0.015384633 -0.056499867 -395.20688 0 2152600 -395.20688 -395.20688 -0.0090517052 -0.0048589534 -0.016525022 -0.0057711403 -395.20688 0 2152700 -395.20688 -395.20688 -0.0044163591 -0.0022535556 -4.1410826e-05 -0.010954111 -395.20688 0 2152800 -395.20688 -395.20688 0.00015794669 0.0001035118 0.00021668103 0.00015364726 -395.20688 0 2152900 -395.20688 -395.20688 4.5377643e-05 -5.1573481e-05 0.00018338472 4.3216852e-06 -395.20688 0 2153000 -395.20688 -395.20688 1.1079063e-07 -2.9933141e-08 2.2060488e-07 1.4170016e-07 -395.20688 0 2153100 -395.20688 -395.20688 2.8191441e-07 1.3727841e-06 -4.8029543e-07 -4.6745421e-08 -395.20688 0 2153200 -395.20688 -395.20688 -6.3579008e-09 -5.5444679e-09 -7.1959384e-09 -6.3332961e-09 -395.20688 0 Loop time of 1.77684 on 1 procs for 1485 steps with 116 atoms 87.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.205322198 -395.206876893 -395.206876893 Force two-norm initial, final = 0.543373 1.57709e-11 Force max component initial, final = 0.351381 8.63513e-12 Final line search alpha, max atom move = 1 8.63513e-12 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5527 | 1.5527 | 1.5527 | 0.0 | 87.38 Neigh | 0.024625 | 0.024625 | 0.024625 | 0.0 | 1.39 Comm | 0.042142 | 0.042142 | 0.042142 | 0.0 | 2.37 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.02 Modify | 0.0016136 | 0.0016136 | 0.0016136 | 0.0 | 0.09 Other | | 0.1555 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 52 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 : 2153200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153200 -395.23932 -395.23932 -191.05859 -146.49229 -230.31641 -196.36708 -395.23932 0 2153300 -395.23994 -395.23994 0.15549535 8.0440407 -9.692531 2.1149763 -395.23994 0 2153400 -395.23994 -395.23994 -0.22840287 -0.24415459 -0.36339055 -0.077663471 -395.23994 0 2153500 -395.23994 -395.23994 -0.0026554373 -0.12973619 -0.031406388 0.15317627 -395.23994 0 2153572 -395.23994 -395.23994 -0.020964385 -0.019777969 -0.021414705 -0.02170048 -395.23994 0 Loop time of 0.418158 on 1 procs for 372 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.239318303 -395.239939517 -395.239939517 Force two-norm initial, final = 0.409503 5.0101e-05 Force max component initial, final = 0.276358 2.60342e-05 Final line search alpha, max atom move = 1 2.60342e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3398 | 0.3398 | 0.3398 | 0.0 | 81.26 Neigh | 0.011064 | 0.011064 | 0.011064 | 0.0 | 2.65 Comm | 0.010161 | 0.010161 | 0.010161 | 0.0 | 2.43 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.01 Modify | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.09 Other | | 0.0567 | | | 13.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2153572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153572 -395.26015 -395.26015 -131.9517 -77.264076 -183.22052 -135.3705 -395.26015 0 2153600 -395.26041 -395.26041 -20.151646 -34.603872 -9.3979813 -16.453086 -395.26041 0 2153700 -395.26044 -395.26044 1.3552673 2.1345905 -0.20749148 2.138703 -395.26044 0 2153800 -395.26044 -395.26044 1.4191102 1.0809657 1.4854996 1.6908654 -395.26044 0 2153900 -395.26044 -395.26044 0.0094342182 -0.0061231543 0.02569326 0.0087325484 -395.26044 0 2153929 -395.26044 -395.26044 -0.001125732 0.0012966495 0.0027471005 -0.007420946 -395.26044 0 Loop time of 0.609233 on 1 procs for 357 steps with 116 atoms 61.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.260148054 -395.260441618 -395.260441618 Force two-norm initial, final = 0.292311 1.59175e-05 Force max component initial, final = 0.219789 8.90105e-06 Final line search alpha, max atom move = 1 8.90105e-06 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53665 | 0.53665 | 0.53665 | 0.0 | 88.09 Neigh | 0.01496 | 0.01496 | 0.01496 | 0.0 | 2.46 Comm | 0.026102 | 0.026102 | 0.026102 | 0.0 | 4.28 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.06 Other | | 0.03109 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 29 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 : 2153929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153929 -395.26672 -395.26672 -54.242098 32.366699 -126.12611 -68.966887 -395.26672 0 2154000 -395.26682 -395.26682 -0.56687895 -0.95927989 -0.52800439 -0.21335256 -395.26682 0 2154100 -395.26682 -395.26682 -0.1540976 -0.20275754 -0.2203622 -0.039173048 -395.26682 0 2154200 -395.26682 -395.26682 -0.03845073 0.0018421375 -0.0069420796 -0.11025225 -395.26682 0 2154300 -395.26682 -395.26682 -0.0019754659 0.0090872079 0.041445143 -0.056458749 -395.26682 0 2154400 -395.26682 -395.26682 9.4089189e-05 6.6187712e-05 0.00036101047 -0.00014493062 -395.26682 0 2154500 -395.26682 -395.26682 1.4572272e-05 1.4673417e-05 1.8679152e-05 1.0364246e-05 -395.26682 0 2154600 -395.26682 -395.26682 -3.1880361e-08 -2.3557175e-08 -3.8563818e-08 -3.3520091e-08 -395.26682 0 2154700 -395.26682 -395.26682 -4.7652822e-09 -1.7224588e-08 -4.9907564e-09 7.9194984e-09 -395.26682 0 2154725 -395.26682 -395.26682 9.7149907e-09 8.3548904e-09 1.791461e-08 2.8754719e-09 -395.26682 0 Loop time of 0.982211 on 1 procs for 796 steps with 116 atoms 85.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.266723172 -395.266821224 -395.266821224 Force two-norm initial, final = 0.178497 2.49698e-11 Force max component initial, final = 0.151271 2.14875e-11 Final line search alpha, max atom move = 1 2.14875e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87634 | 0.87634 | 0.87634 | 0.0 | 89.22 Neigh | 0.008441 | 0.008441 | 0.008441 | 0.0 | 0.86 Comm | 0.023223 | 0.023223 | 0.023223 | 0.0 | 2.36 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.09 Other | | 0.07318 | | | 7.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 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 : 2154725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154725 -395.25835 -395.25835 53.700223 186.41628 -75.293588 49.977974 -395.25835 0 2154800 -395.25845 -395.25845 -1.8035456 -0.47254426 -2.5073201 -2.4307724 -395.25845 0 2154900 -395.25845 -395.25845 0.11447263 -0.43088617 -0.37506862 1.1493727 -395.25845 0 2155000 -395.25845 -395.25845 -0.20916073 -0.48782122 -0.20692637 0.06726541 -395.25845 0 2155100 -395.25845 -395.25845 -0.046921699 0.11019104 -0.073212274 -0.17774386 -395.25845 0 2155200 -395.25845 -395.25845 -0.0016423287 0.00287902 0.0027982841 -0.01060429 -395.25845 0 2155244 -395.25845 -395.25845 -0.00991331 -0.012584868 -0.013587276 -0.0035677859 -395.25845 0 Loop time of 0.629467 on 1 procs for 519 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.258350453 -395.258448875 -395.258448875 Force two-norm initial, final = 0.249418 2.74962e-05 Force max component initial, final = 0.223561 1.62989e-05 Final line search alpha, max atom move = 1 1.62989e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55512 | 0.55512 | 0.55512 | 0.0 | 88.19 Neigh | 0.014378 | 0.014378 | 0.014378 | 0.0 | 2.28 Comm | 0.014716 | 0.014716 | 0.014716 | 0.0 | 2.34 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.08 Other | | 0.04463 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2155244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155244 -395.23259 -395.23259 186.56423 360.32969 -24.42485 223.78784 -395.23259 0 2155300 -395.23338 -395.23338 -7.5525935 -5.2253896 -10.885047 -6.5473444 -395.23338 0 2155400 -395.23341 -395.23341 -0.21403491 -1.69748 0.2829219 0.77245335 -395.23341 0 2155500 -395.23341 -395.23341 0.7829971 0.58356529 1.2433484 0.5220776 -395.23341 0 2155600 -395.23341 -395.23341 -0.02157392 0.050331831 0.059443407 -0.174497 -395.23341 0 2155700 -395.23341 -395.23341 -0.00039276045 0.0021885941 -0.0061424802 0.0027756048 -395.23341 0 2155800 -395.23341 -395.23341 0.0006320421 0.0037903335 8.2780284e-05 -0.0019769875 -395.23341 0 2155846 -395.23341 -395.23341 0.00042280321 0.00048081241 0.0030313594 -0.0022437622 -395.23341 0 Loop time of 0.904912 on 1 procs for 602 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.232594181 -395.233412741 -395.233412741 Force two-norm initial, final = 0.515684 5.08487e-06 Force max component initial, final = 0.432161 3.63746e-06 Final line search alpha, max atom move = 1 3.63746e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77845 | 0.77845 | 0.77845 | 0.0 | 86.02 Neigh | 0.023284 | 0.023284 | 0.023284 | 0.0 | 2.57 Comm | 0.033888 | 0.033888 | 0.033888 | 0.0 | 3.74 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.07 Other | | 0.06854 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2155846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155846 -395.18811 -395.18811 293.43489 472.95553 21.70472 385.64441 -395.18811 0 2155900 -395.19021 -395.19021 5.9192752 4.3544975 6.9309484 6.4723796 -395.19021 0 2156000 -395.19031 -395.19031 -1.7820058 -1.755428 -0.72268534 -2.8679039 -395.19031 0 2156100 -395.19031 -395.19031 -0.38043555 -0.49347141 -0.42662874 -0.22120649 -395.19031 0 2156200 -395.19031 -395.19031 -0.040449141 -0.045609301 -0.072444841 -0.0032932819 -395.19031 0 2156300 -395.19031 -395.19031 -0.0092235086 -0.0067554615 -0.011320615 -0.009594449 -395.19031 0 2156400 -395.19031 -395.19031 -0.0015548705 -0.0021885047 -0.0012918687 -0.0011842382 -395.19031 0 2156500 -395.19031 -395.19031 -0.00025066546 -0.00070642222 -0.0001084016 6.2827422e-05 -395.19031 0 2156600 -395.19031 -395.19031 -7.834884e-07 9.3811416e-06 -5.6411927e-06 -6.0904141e-06 -395.19031 0 2156652 -395.19031 -395.19031 8.7813796e-08 -7.4247847e-08 -3.8144873e-08 3.7583411e-07 -395.19031 0 Loop time of 1.01139 on 1 procs for 806 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.188109017 -395.190312937 -395.190312937 Force two-norm initial, final = 0.745207 4.66502e-10 Force max component initial, final = 0.567384 4.50953e-10 Final line search alpha, max atom move = 1 4.50953e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87867 | 0.87867 | 0.87867 | 0.0 | 86.88 Neigh | 0.036396 | 0.036396 | 0.036396 | 0.0 | 3.60 Comm | 0.02398 | 0.02398 | 0.02398 | 0.0 | 2.37 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.02 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.08 Other | | 0.07134 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 77 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 : 2156652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156652 -395.12852 -395.12852 320.74999 424.25147 58.126264 479.87224 -395.12852 0 2156700 -395.132 -395.132 4.9614793 5.4357091 6.5601948 2.8885339 -395.132 0 2156800 -395.1321 -395.1321 -0.47106632 -0.76781387 -1.0230629 0.3776778 -395.1321 0 2156900 -395.13211 -395.13211 -0.40190843 -0.20166016 -0.26982553 -0.73423961 -395.13211 0 2157000 -395.13211 -395.13211 0.11197885 0.10866278 0.10768691 0.11958686 -395.13211 0 2157100 -395.13211 -395.13211 -0.0094911894 -0.026392025 -0.055566034 0.053484491 -395.13211 0 2157200 -395.13211 -395.13211 0.002576503 0.0043438386 0.00035042786 0.0030352425 -395.13211 0 2157300 -395.13211 -395.13211 0.0012495486 0.0014205718 0.00067857987 0.0016494941 -395.13211 0 2157400 -395.13211 -395.13211 -1.6267359e-05 1.3621465e-05 -1.1382543e-05 -5.1040998e-05 -395.13211 0 2157492 -395.13211 -395.13211 -2.0246431e-07 -7.1949441e-07 -3.0599899e-07 4.1810049e-07 -395.13211 0 Loop time of 1.25241 on 1 procs for 840 steps with 116 atoms 71.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.128523539 -395.132110977 -395.132110977 Force two-norm initial, final = 0.791379 4.76032e-09 Force max component initial, final = 0.57592 1.00108e-09 Final line search alpha, max atom move = 1 1.00108e-09 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0789 | 1.0789 | 1.0789 | 0.0 | 86.14 Neigh | 0.044935 | 0.044935 | 0.044935 | 0.0 | 3.59 Comm | 0.025611 | 0.025611 | 0.025611 | 0.0 | 2.04 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00086594 | 0.00086594 | 0.00086594 | 0.0 | 0.07 Other | | 0.102 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 2157492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2157492 -395.06186 -395.06186 292.62226 254.19432 94.74091 528.93155 -395.06186 0 2157500 -395.06556 -395.06556 -205.65131 -459.17001 50.7571 -208.54103 -395.06556 0 2157600 -395.06688 -395.06688 -56.829916 -109.83826 -56.617238 -4.0342493 -395.06688 0 2157700 -395.06693 -395.06693 -0.19279368 -0.51167876 0.51429138 -0.58099366 -395.06693 0 2157800 -395.06693 -395.06693 0.053159904 0.083379457 0.067637316 0.0084629377 -395.06693 0 2157900 -395.06693 -395.06693 -0.1780446 -0.18331028 -0.14742119 -0.20340234 -395.06693 0 2158000 -395.06693 -395.06693 0.02235927 0.068541299 0.029178834 -0.030642324 -395.06693 0 2158100 -395.06693 -395.06693 -0.06278255 -0.059162793 -0.098968071 -0.030216785 -395.06693 0 2158200 -395.06693 -395.06693 0.0059318715 0.028725091 -0.011141176 0.00021170015 -395.06693 0 2158300 -395.06693 -395.06693 -0.001262358 -0.0015546728 -0.0014806893 -0.00075171183 -395.06693 0 2158400 -395.06693 -395.06693 -4.4565731e-05 -4.3035683e-05 -0.0001193524 2.8690893e-05 -395.06693 0 2158500 -395.06693 -395.06693 -6.8871234e-05 -4.3217551e-05 -6.0754e-05 -0.00010264215 -395.06693 0 2158600 -395.06693 -395.06693 2.8186608e-08 1.4311006e-06 -1.6216817e-06 2.7514088e-07 -395.06693 0 2158700 -395.06693 -395.06693 3.5416787e-09 1.7474624e-09 5.2230943e-09 3.6544794e-09 -395.06693 0 2158800 -395.06693 -395.06693 2.3723375e-09 2.3059747e-09 1.5298661e-09 3.2811716e-09 -395.06693 0 2158866 -395.06693 -395.06693 8.5082366e-10 -5.0643781e-10 6.5370908e-10 2.4051997e-09 -395.06693 0 Loop time of 2.43677 on 1 procs for 1374 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.06186484 -395.066930164 -395.066930164 Force two-norm initial, final = 0.740901 3.13974e-12 Force max component initial, final = 0.635103 2.888e-12 Final line search alpha, max atom move = 1 2.888e-12 Iterations, force evaluations = 1374 2748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0939 | 2.0939 | 2.0939 | 0.0 | 85.93 Neigh | 0.039542 | 0.039542 | 0.039542 | 0.0 | 1.62 Comm | 0.052248 | 0.052248 | 0.052248 | 0.0 | 2.14 Output | 0.00029659 | 0.00029659 | 0.00029659 | 0.0 | 0.01 Modify | 0.0014565 | 0.0014565 | 0.0014565 | 0.0 | 0.06 Other | | 0.2493 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2158866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2158866 -394.99711 -394.99711 209.41975 22.521774 112.73326 493.00421 -394.99711 0 2158900 -395.00201 -395.00201 -5.2690832 -7.4010019 -10.772798 2.3665507 -395.00201 0 2159000 -395.00232 -395.00232 7.7852427 17.427019 -1.2179944 7.1467039 -395.00232 0 2159100 -395.00232 -395.00232 -2.1736448 3.8446016 -7.8866284 -2.4789076 -395.00232 0 2159200 -395.00233 -395.00233 -0.2099577 -0.64847208 0.17793377 -0.1593348 -395.00233 0 2159300 -395.00233 -395.00233 0.17373708 0.23563379 0.14246946 0.14310799 -395.00233 0 2159400 -395.00233 -395.00233 0.0065529499 0.022611302 0.0022782169 -0.0052306693 -395.00233 0 2159500 -395.00233 -395.00233 0.01461659 0.0087533745 0.041470229 -0.0063738322 -395.00233 0 2159600 -395.00233 -395.00233 0.0023857621 0.0083168114 0.0052053425 -0.0063648675 -395.00233 0 2159700 -395.00233 -395.00233 0.010218575 0.0098841961 0.0082117945 0.012559735 -395.00233 0 2159800 -395.00233 -395.00233 0.0067583895 0.01135046 0.0022310405 0.0066936679 -395.00233 0 2159900 -395.00233 -395.00233 0.0081381888 0.0033602076 0.0070014945 0.014052864 -395.00233 0 2160000 -395.00233 -395.00233 -8.9924978e-07 1.9211885e-05 6.2626816e-07 -2.2535903e-05 -395.00233 0 2160100 -395.00233 -395.00233 -1.3515383e-06 -5.7546298e-06 5.5038e-07 1.1496349e-06 -395.00233 0 2160200 -395.00233 -395.00233 1.8930564e-09 2.4764007e-09 1.4747605e-10 3.0552925e-09 -395.00233 0 2160233 -395.00233 -395.00233 -3.3961461e-09 -5.6879199e-09 -4.3608389e-09 -1.3967954e-10 -395.00233 0 Loop time of 2.13536 on 1 procs for 1367 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.997110276 -395.002325547 -395.002325547 Force two-norm initial, final = 0.638874 1.05495e-11 Force max component initial, final = 0.592275 6.83798e-12 Final line search alpha, max atom move = 1 6.83798e-12 Iterations, force evaluations = 1367 2734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7759 | 1.7759 | 1.7759 | 0.0 | 83.17 Neigh | 0.07458 | 0.07458 | 0.07458 | 0.0 | 3.49 Comm | 0.040052 | 0.040052 | 0.040052 | 0.0 | 1.88 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0013752 | 0.0013752 | 0.0013752 | 0.0 | 0.06 Other | | 0.2432 | | | 11.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 136 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 : 2160233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2160233 -394.93622 -394.93622 98.820162 -193.78638 109.82495 380.42192 -394.93622 0 2160300 -394.9398 -394.9398 -5.1605235 16.037035 -28.351458 -3.167148 -394.9398 0 2160400 -394.93989 -394.93989 0.65784988 0.46816198 0.00011010524 1.5052776 -394.93989 0 2160500 -394.93989 -394.93989 0.23642031 0.015433056 0.074031826 0.61979604 -394.93989 0 2160600 -394.93989 -394.93989 -0.01066 -0.013283703 -0.0060369386 -0.012659359 -394.93989 0 2160700 -394.93989 -394.93989 0.00034411878 0.0011862123 -0.0031846219 0.0030307659 -394.93989 0 2160800 -394.93989 -394.93989 0.0019264128 0.0020451873 0.0021456611 0.0015883901 -394.93989 0 2160855 -394.93989 -394.93989 -3.4578552e-05 -5.0590743e-06 -0.00028580394 0.00018712736 -394.93989 0 Loop time of 1.34841 on 1 procs for 622 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.936220977 -394.939889345 -394.939889345 Force two-norm initial, final = 0.5561 9.9014e-07 Force max component initial, final = 0.457236 3.43527e-07 Final line search alpha, max atom move = 1 3.43527e-07 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1078 | 1.1078 | 1.1078 | 0.0 | 82.16 Neigh | 0.061777 | 0.061777 | 0.061777 | 0.0 | 4.58 Comm | 0.043465 | 0.043465 | 0.043465 | 0.0 | 3.22 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.05 Other | | 0.1346 | | | 9.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 2160855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2160855 -394.87582 -394.87582 51.107852 -232.23362 90.881557 294.67562 -394.87582 0 2160900 -394.87832 -394.87832 -14.869595 -31.97161 17.43759 -30.074764 -394.87832 0 2161000 -394.8784 -394.8784 -1.0480465 -0.7877954 -0.83907544 -1.5172688 -394.8784 0 2161100 -394.8784 -394.8784 -0.18816121 -0.29889407 -0.080090138 -0.18549941 -394.8784 0 2161200 -394.8784 -394.8784 -0.018759366 0.034840829 -0.063678136 -0.027440792 -394.8784 0 2161300 -394.8784 -394.8784 -0.0085226467 -0.0079799805 0.0034428609 -0.02103082 -394.8784 0 2161400 -394.8784 -394.8784 0.00062398125 0.00052786546 0.00088755138 0.00045652691 -394.8784 0 2161500 -394.8784 -394.8784 6.9204751e-06 -2.2770223e-05 1.9632884e-05 2.3898765e-05 -394.8784 0 2161600 -394.8784 -394.8784 -7.9840793e-07 -2.0688548e-06 -1.0118332e-06 6.8546412e-07 -394.8784 0 2161700 -394.8784 -394.8784 -9.0534078e-09 -7.2355334e-09 -1.6873376e-08 -3.0513137e-09 -394.8784 0 2161800 -394.8784 -394.8784 -1.2708947e-09 -8.7803621e-10 -5.5889612e-10 -2.3757519e-09 -394.8784 0 2161824 -394.8784 -394.8784 1.8526123e-09 2.1419199e-09 1.3012561e-09 2.1146609e-09 -394.8784 0 Loop time of 1.31961 on 1 procs for 969 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.875817283 -394.878403112 -394.878403112 Force two-norm initial, final = 0.486806 4.06699e-12 Force max component initial, final = 0.354266 2.57662e-12 Final line search alpha, max atom move = 1 2.57662e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 81.77 Neigh | 0.052829 | 0.052829 | 0.052829 | 0.0 | 4.00 Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 3.06 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.07 Other | | 0.1462 | | | 11.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 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 : 2161824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161824 -394.81882 -394.81882 90.149508 -125.4866 81.241435 314.69368 -394.81882 0 2161900 -394.82159 -394.82159 15.942459 25.426471 7.5730589 14.827847 -394.82159 0 2162000 -394.82163 -394.82163 0.58813356 0.62888302 -0.50013688 1.6356546 -394.82163 0 2162100 -394.82163 -394.82163 0.35275321 -0.28487717 0.37974267 0.96339414 -394.82163 0 2162200 -394.82163 -394.82163 -0.052408024 -0.12987429 0.0088804405 -0.036230225 -394.82163 0 2162300 -394.82163 -394.82163 -0.00088382566 -4.0787872e-05 -0.0010641426 -0.0015465465 -394.82163 0 2162400 -394.82163 -394.82163 -0.00016910509 8.4357742e-05 -0.0003986017 -0.00019307132 -394.82163 0 2162500 -394.82163 -394.82163 0.00036228089 0.00049000714 0.00025522841 0.00034160712 -394.82163 0 2162600 -394.82163 -394.82163 1.0765951e-07 1.0475924e-07 1.1167544e-07 1.0654386e-07 -394.82163 0 2162700 -394.82163 -394.82163 -9.7051776e-10 -2.1369504e-09 8.7195535e-11 -8.6179843e-10 -394.82163 0 2162800 -394.82163 -394.82163 3.5163539e-09 4.8784996e-09 3.0650725e-09 2.6054896e-09 -394.82163 0 2162876 -394.82163 -394.82163 3.1594419e-09 6.1228238e-09 2.6316773e-10 3.0923341e-09 -394.82163 0 Loop time of 1.07588 on 1 procs for 1052 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 = -394.818820673 -394.821628061 -394.821628061 Force two-norm initial, final = 0.446252 8.53439e-12 Force max component initial, final = 0.378403 7.36613e-12 Final line search alpha, max atom move = 1 7.36613e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92161 | 0.92161 | 0.92161 | 0.0 | 85.66 Neigh | 0.043423 | 0.043423 | 0.043423 | 0.0 | 4.04 Comm | 0.028177 | 0.028177 | 0.028177 | 0.0 | 2.62 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0010173 | 0.0010173 | 0.0010173 | 0.0 | 0.09 Other | | 0.08146 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2162876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162876 -394.7703 -394.7703 124.86046 -44.054555 73.345521 345.29042 -394.7703 0 2162900 -394.77309 -394.77309 -57.299121 16.301333 -63.870981 -124.32771 -394.77309 0 2163000 -394.77331 -394.77331 -0.46123818 -0.1233176 -1.1441706 -0.1162263 -394.77331 0 2163100 -394.77332 -394.77332 0.66170022 0.67009293 -0.085158648 1.4001664 -394.77332 0 2163200 -394.77332 -394.77332 0.19292686 0.035340127 0.51099543 0.032445021 -394.77332 0 2163300 -394.77332 -394.77332 -0.2286026 -0.17496845 -0.24726078 -0.26357856 -394.77332 0 2163400 -394.77332 -394.77332 0.024673895 0.064927177 0.004809444 0.0042850628 -394.77332 0 2163500 -394.77332 -394.77332 0.0046629714 0.0012762686 0.0057682479 0.0069443977 -394.77332 0 2163600 -394.77332 -394.77332 3.4518357e-05 -5.950661e-05 0.0001802395 -1.717782e-05 -394.77332 0 2163700 -394.77332 -394.77332 6.9652445e-08 -1.173856e-07 6.1734764e-08 2.6460818e-07 -394.77332 0 2163800 -394.77332 -394.77332 -7.47252e-09 1.7949155e-08 -5.2958111e-08 1.2591396e-08 -394.77332 0 2163879 -394.77332 -394.77332 -1.0027789e-10 -5.7280177e-09 2.6785356e-09 2.7486484e-09 -394.77332 0 Loop time of 1.08165 on 1 procs for 1003 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.770301974 -394.773317423 -394.773317423 Force two-norm initial, final = 0.455783 8.64405e-12 Force max component initial, final = 0.415296 6.89248e-12 Final line search alpha, max atom move = 1 6.89248e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9409 | 0.9409 | 0.9409 | 0.0 | 86.99 Neigh | 0.037858 | 0.037858 | 0.037858 | 0.0 | 3.50 Comm | 0.026192 | 0.026192 | 0.026192 | 0.0 | 2.42 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.02 Modify | 0.00092578 | 0.00092578 | 0.00092578 | 0.0 | 0.09 Other | | 0.07558 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 91 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 : 2163879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2163879 -394.73223 -394.73223 146.262 8.2152437 60.472838 370.09793 -394.73223 0 2163900 -394.73488 -394.73488 -12.692239 -4.1893355 -10.323217 -23.564164 -394.73488 0 2164000 -394.73518 -394.73518 -1.7197755 0.7488601 -4.6915931 -1.2165933 -394.73518 0 2164100 -394.73518 -394.73518 -0.40133969 -0.39560196 -0.71855632 -0.089860781 -394.73518 0 2164200 -394.73518 -394.73518 -0.20020906 0.63101972 -0.50540528 -0.72624163 -394.73518 0 2164300 -394.73518 -394.73518 0.10828239 0.10103384 0.24545314 -0.021639813 -394.73518 0 2164400 -394.73518 -394.73518 -5.8260049e-05 -0.0013211329 0.0020580987 -0.000911746 -394.73518 0 2164500 -394.73518 -394.73518 -0.00032689097 -0.0028223073 0.0021414622 -0.00029982774 -394.73518 0 2164600 -394.73518 -394.73518 0.00055104739 0.00075807138 0.00040555613 0.00048951465 -394.73518 0 2164700 -394.73518 -394.73518 -5.3755276e-06 -6.0955977e-06 -4.9417106e-06 -5.0892743e-06 -394.73518 0 2164800 -394.73518 -394.73518 -5.0735377e-09 -9.0215349e-09 -1.4859891e-08 8.6608131e-09 -394.73518 0 2164806 -394.73518 -394.73518 -4.0915645e-09 -1.4800604e-08 -7.0991469e-11 2.5969024e-09 -394.73518 0 Loop time of 1.23921 on 1 procs for 927 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.732226874 -394.735184541 -394.735184541 Force two-norm initial, final = 0.476075 4.03218e-11 Force max component initial, final = 0.445265 1.7814e-11 Final line search alpha, max atom move = 1 1.7814e-11 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0402 | 1.0402 | 1.0402 | 0.0 | 83.94 Neigh | 0.067142 | 0.067142 | 0.067142 | 0.0 | 5.42 Comm | 0.052235 | 0.052235 | 0.052235 | 0.0 | 4.22 Output | 0.00020528 | 0.00020528 | 0.00020528 | 0.0 | 0.02 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.08 Other | | 0.0785 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2164806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164806 -394.70487 -394.70487 152.92033 39.327449 40.327922 379.1056 -394.70487 0 2164900 -394.70738 -394.70738 -1.223592 7.6894705 -9.6617017 -1.6985446 -394.70738 0 2165000 -394.70743 -394.70743 1.1481348 0.2461807 1.9451907 1.253033 -394.70743 0 2165100 -394.70743 -394.70743 0.24751707 0.053841997 0.63934873 0.049360481 -394.70743 0 2165200 -394.70743 -394.70743 -0.0042679263 -0.010097452 -0.0075996853 0.0048933587 -394.70743 0 2165300 -394.70743 -394.70743 -0.046931888 -0.034073844 -0.028848304 -0.077873518 -394.70743 0 2165400 -394.70743 -394.70743 -0.0099969772 -0.023832447 -0.0090318004 0.0028733158 -394.70743 0 2165428 -394.70743 -394.70743 -0.02403625 -0.011282998 -0.026113343 -0.034712409 -394.70743 0 Loop time of 0.765621 on 1 procs for 622 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.704865557 -394.7074281 -394.7074281 Force two-norm initial, final = 0.480957 6.05744e-05 Force max component initial, final = 0.45625 4.17745e-05 Final line search alpha, max atom move = 1 4.17745e-05 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64307 | 0.64307 | 0.64307 | 0.0 | 83.99 Neigh | 0.020655 | 0.020655 | 0.020655 | 0.0 | 2.70 Comm | 0.017937 | 0.017937 | 0.017937 | 0.0 | 2.34 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.08315 | | | 10.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 45 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 : 2165428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165428 -394.68719 -394.68719 139.94921 49.416485 14.49543 355.93573 -394.68719 0 2165500 -394.689 -394.689 3.1663204 4.7588113 2.0230199 2.7171301 -394.689 0 2165600 -394.68905 -394.68905 3.094639 5.6009886 2.6773429 1.0055854 -394.68905 0 2165700 -394.68906 -394.68906 -0.75735893 -0.62082662 -0.65548361 -0.99576656 -394.68906 0 2165800 -394.68906 -394.68906 -0.2550417 -0.25490441 -0.33352626 -0.17669444 -394.68906 0 2165900 -394.68906 -394.68906 -0.012969378 -0.054512653 0.018935905 -0.0033313853 -394.68906 0 2166000 -394.68906 -394.68906 0.0020477547 0.0071471898 -0.0076739906 0.0066700649 -394.68906 0 2166100 -394.68906 -394.68906 0.002268491 0.001078541 -0.0046194412 0.010346373 -394.68906 0 2166200 -394.68906 -394.68906 -0.0069215765 -0.0052525777 -0.011633908 -0.0038782441 -394.68906 0 2166300 -394.68906 -394.68906 -6.5585308e-05 -0.00012678079 -0.00011130028 4.1325141e-05 -394.68906 0 2166400 -394.68906 -394.68906 -0.0027378464 -0.0025474258 -0.0021458057 -0.0035203078 -394.68906 0 2166500 -394.68906 -394.68906 5.1095164e-06 -0.00084941528 0.00031930935 0.00054543448 -394.68906 0 2166600 -394.68906 -394.68906 8.3096473e-07 9.7968107e-07 -1.6161435e-06 3.1293566e-06 -394.68906 0 2166690 -394.68906 -394.68906 -3.9764156e-09 -9.8697874e-10 -4.878597e-09 -6.0636709e-09 -394.68906 0 Loop time of 1.88027 on 1 procs for 1262 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.687191066 -394.689055159 -394.689055159 Force two-norm initial, final = 0.447184 2.04514e-11 Force max component initial, final = 0.428503 7.29947e-12 Final line search alpha, max atom move = 1 7.29947e-12 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.511 | 1.511 | 1.511 | 0.0 | 80.36 Neigh | 0.067589 | 0.067589 | 0.067589 | 0.0 | 3.59 Comm | 0.083297 | 0.083297 | 0.083297 | 0.0 | 4.43 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.01 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.07 Other | | 0.2168 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15645 ave 15645 max 15645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15645 Ave neighs/atom = 134.871 Neighbor list builds = 67 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 : 2166690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2166690 -394.67706 -394.67706 101.24801 33.833721 -12.574563 282.48487 -394.67706 0 2166700 -394.67783 -394.67783 -206.48884 -239.95763 -208.04842 -171.46047 -394.67783 0 2166800 -394.67809 -394.67809 -0.98418487 3.4644014 4.8190188 -11.235975 -394.67809 0 2166900 -394.67809 -394.67809 0.59142904 0.95362174 0.98062303 -0.15995764 -394.67809 0 2167000 -394.67809 -394.67809 0.26691316 0.41861728 0.27616762 0.10595457 -394.67809 0 2167100 -394.67809 -394.67809 0.198609 0.10448226 0.11310275 0.378242 -394.67809 0 2167200 -394.67809 -394.67809 0.11138702 0.098343924 0.13125115 0.10456598 -394.67809 0 2167300 -394.67809 -394.67809 -0.030385725 0.050557142 -0.098565959 -0.043148359 -394.67809 0 2167400 -394.67809 -394.67809 0.002628483 0.0018585884 0.0020206315 0.0040062292 -394.67809 0 2167500 -394.67809 -394.67809 -0.00037662581 -8.284603e-05 -0.00097383159 -7.3199822e-05 -394.67809 0 2167572 -394.67809 -394.67809 -0.00030061927 -0.00035099331 -0.00034900496 -0.00020185954 -394.67809 0 Loop time of 1.0712 on 1 procs for 882 steps with 116 atoms 80.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.677064637 -394.678092843 -394.678092843 Force two-norm initial, final = 0.352352 9.86413e-07 Force max component initial, final = 0.340172 4.22757e-07 Final line search alpha, max atom move = 1 4.22757e-07 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93565 | 0.93565 | 0.93565 | 0.0 | 87.35 Neigh | 0.036035 | 0.036035 | 0.036035 | 0.0 | 3.36 Comm | 0.023528 | 0.023528 | 0.023528 | 0.0 | 2.20 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.02 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.08 Other | | 0.07497 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 2167572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2167572 -394.6719 -394.6719 53.793501 14.490945 -31.563511 178.45307 -394.6719 0 2167600 -394.67224 -394.67224 -0.28305437 3.609829 -4.8368076 0.37781554 -394.67224 0 2167700 -394.67229 -394.67229 -0.60386316 2.0760503 -2.5961448 -1.291495 -394.67229 0 2167800 -394.67229 -394.67229 -0.68037525 -0.61936431 -1.1026535 -0.31910798 -394.67229 0 2167900 -394.67229 -394.67229 -0.38118584 -0.082033138 -0.57737257 -0.4841518 -394.67229 0 2168000 -394.67229 -394.67229 0.13231746 0.1154477 0.15652031 0.12498436 -394.67229 0 2168100 -394.67229 -394.67229 -0.081154492 -0.18380581 -0.031578375 -0.028079292 -394.67229 0 2168200 -394.67229 -394.67229 -0.048407878 -0.089951768 -0.045721761 -0.0095501057 -394.67229 0 2168300 -394.67229 -394.67229 -0.00060121823 -0.0043613863 0.011234109 -0.0086763778 -394.67229 0 2168400 -394.67229 -394.67229 -0.026051308 -0.032608034 -0.033025355 -0.012520534 -394.67229 0 2168500 -394.67229 -394.67229 -0.013583174 -0.018256552 -0.018465561 -0.0040274088 -394.67229 0 2168600 -394.67229 -394.67229 -0.034124607 -0.040739401 -0.028630312 -0.033004107 -394.67229 0 2168700 -394.67229 -394.67229 -0.0038354799 -0.0036929565 -0.0013795508 -0.0064339324 -394.67229 0 2168704 -394.67229 -394.67229 -0.0028880174 -0.0008850615 -0.00516736 -0.0026116308 -394.67229 0 Loop time of 2.06143 on 1 procs for 1132 steps with 116 atoms 55.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.671899066 -394.672286558 -394.672286558 Force two-norm initial, final = 0.224381 7.06645e-06 Force max component initial, final = 0.214938 6.22492e-06 Final line search alpha, max atom move = 1 6.22492e-06 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7594 | 1.7594 | 1.7594 | 0.0 | 85.35 Neigh | 0.067022 | 0.067022 | 0.067022 | 0.0 | 3.25 Comm | 0.030951 | 0.030951 | 0.030951 | 0.0 | 1.50 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0012014 | 0.0012014 | 0.0012014 | 0.0 | 0.06 Other | | 0.2026 | | | 9.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 52 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 : 2168704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2168704 -394.66996 -394.66996 18.547081 17.328624 -36.387635 74.700254 -394.66996 0 2168800 -394.67003 -394.67003 -1.3364633 -1.1229297 -0.56022398 -2.3262361 -394.67003 0 2168900 -394.67003 -394.67003 -0.57753761 -0.56467318 -0.38544172 -0.78249792 -394.67003 0 2169000 -394.67003 -394.67003 -0.02339853 0.18968128 -0.056672472 -0.2032044 -394.67003 0 2169100 -394.67003 -394.67003 0.018876343 0.013178361 0.02041003 0.023040639 -394.67003 0 2169172 -394.67003 -394.67003 0.00085086531 0.0043356527 0.004887301 -0.0066703578 -394.67003 0 Loop time of 0.731815 on 1 procs for 468 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669959412 -394.670033055 -394.670033055 Force two-norm initial, final = 0.104331 1.136e-05 Force max component initial, final = 0.0899822 8.03463e-06 Final line search alpha, max atom move = 1 8.03463e-06 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66091 | 0.66091 | 0.66091 | 0.0 | 90.31 Neigh | 0.0090251 | 0.0090251 | 0.0090251 | 0.0 | 1.23 Comm | 0.024618 | 0.024618 | 0.024618 | 0.0 | 3.36 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.06 Other | | 0.03671 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 2169172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169172 -394.67075 -394.67075 -4.7417874 40.144615 -30.643082 -23.726896 -394.67075 0 2169200 -394.67077 -394.67077 -1.2133429 -1.0787346 -1.4209792 -1.1403151 -394.67077 0 2169300 -394.67077 -394.67077 -0.10780473 -0.24567144 0.12064315 -0.19838589 -394.67077 0 2169400 -394.67077 -394.67077 -0.23461084 -0.30446883 -0.28598633 -0.11337734 -394.67077 0 2169500 -394.67077 -394.67077 0.017963024 0.044828011 -0.0051769551 0.014238015 -394.67077 0 2169600 -394.67077 -394.67077 0.0018444811 -0.0042962149 0.0023926259 0.0074370323 -394.67077 0 2169700 -394.67077 -394.67077 0.0011107258 -1.932125e-05 0.0012872697 0.002064229 -394.67077 0 2169800 -394.67077 -394.67077 0.0015521298 0.0033685483 0.0010901267 0.00019771453 -394.67077 0 2169900 -394.67077 -394.67077 4.605818e-05 9.0850783e-05 -6.1947713e-08 4.7385705e-05 -394.67077 0 2170000 -394.67077 -394.67077 3.3479175e-07 -3.3217617e-07 3.0355814e-07 1.0329933e-06 -394.67077 0 2170100 -394.67077 -394.67077 2.4715991e-08 2.6736696e-08 3.2335223e-08 1.5076053e-08 -394.67077 0 2170185 -394.67077 -394.67077 -5.7537846e-11 2.1896289e-09 -5.059901e-10 -1.8562523e-09 -394.67077 0 Loop time of 1.05408 on 1 procs for 1013 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 = -394.670749055 -394.670769334 -394.670769334 Force two-norm initial, final = 0.0679634 3.64657e-12 Force max component initial, final = 0.0483591 2.63747e-12 Final line search alpha, max atom move = 1 2.63747e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9191 | 0.9191 | 0.9191 | 0.0 | 87.19 Neigh | 0.016532 | 0.016532 | 0.016532 | 0.0 | 1.57 Comm | 0.027688 | 0.027688 | 0.027688 | 0.0 | 2.63 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.10 Other | | 0.08954 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 2170185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170185 -394.6748 -394.6748 -34.072244 52.424232 -27.901332 -126.73963 -394.6748 0 2170200 -394.67496 -394.67496 -14.875181 -0.15325531 -14.598452 -29.873835 -394.67496 0 2170300 -394.675 -394.675 -2.0395021 -2.0271312 -2.1199864 -1.9713886 -394.675 0 2170400 -394.67501 -394.67501 0.03998219 -0.059995413 -0.10235095 0.28229293 -394.67501 0 2170500 -394.67501 -394.67501 -0.33044975 -0.59889968 -0.23715913 -0.15529044 -394.67501 0 2170600 -394.67501 -394.67501 -0.03280279 -0.010176697 -0.062470266 -0.025761409 -394.67501 0 2170700 -394.67501 -394.67501 -0.0032142307 -0.0025924294 -0.0030873142 -0.0039629484 -394.67501 0 2170800 -394.67501 -394.67501 -0.0016685361 -0.003173037 -0.00058816863 -0.0012444026 -394.67501 0 2170900 -394.67501 -394.67501 6.0686075e-07 3.7174157e-05 1.9120965e-05 -5.4474539e-05 -394.67501 0 2171000 -394.67501 -394.67501 -3.1431424e-08 8.9856177e-07 -2.2421589e-07 -7.6864015e-07 -394.67501 0 2171100 -394.67501 -394.67501 -3.9831983e-09 6.8162248e-09 -5.8172042e-09 -1.2948615e-08 -394.67501 0 2171150 -394.67501 -394.67501 5.206433e-09 5.020106e-09 1.6538881e-09 8.945305e-09 -394.67501 0 Loop time of 1.76596 on 1 procs for 965 steps with 116 atoms 55.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674795738 -394.675005459 -394.675005459 Force two-norm initial, final = 0.171984 1.27457e-11 Force max component initial, final = 0.152672 1.07763e-11 Final line search alpha, max atom move = 1 1.07763e-11 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5262 | 1.5262 | 1.5262 | 0.0 | 86.42 Neigh | 0.011819 | 0.011819 | 0.011819 | 0.0 | 0.67 Comm | 0.038863 | 0.038863 | 0.038863 | 0.0 | 2.20 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.01 Modify | 0.013234 | 0.013234 | 0.013234 | 0.0 | 0.75 Other | | 0.1756 | | | 9.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 2171150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171150 -394.68362 -394.68362 -80.950707 35.178452 -37.315553 -240.71502 -394.68362 0 2171200 -394.6843 -394.6843 -3.3591311 -15.846801 -4.4096946 10.179102 -394.6843 0 2171300 -394.68436 -394.68436 -0.14221981 -0.35084331 -0.1256822 0.049866074 -394.68436 0 2171400 -394.68436 -394.68436 2.3275423 2.1792377 1.2287671 3.574622 -394.68436 0 2171500 -394.68436 -394.68436 0.13342645 0.13835974 0.089386364 0.17253325 -394.68436 0 2171600 -394.68436 -394.68436 -0.037301437 -0.044337058 -0.097468656 0.029901404 -394.68436 0 2171632 -394.68436 -394.68436 -0.0017610993 -0.0016573055 0.0019412364 -0.0055672286 -394.68436 0 Loop time of 0.939626 on 1 procs for 482 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.683618065 -394.684359397 -394.684359397 Force two-norm initial, final = 0.303012 1.05686e-05 Force max component initial, final = 0.289946 6.70648e-06 Final line search alpha, max atom move = 1 6.70648e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70941 | 0.70941 | 0.70941 | 0.0 | 75.50 Neigh | 0.11701 | 0.11701 | 0.11701 | 0.0 | 12.45 Comm | 0.040752 | 0.040752 | 0.040752 | 0.0 | 4.34 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.05 Other | | 0.07185 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15613 ave 15613 max 15613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15613 Ave neighs/atom = 134.595 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 : 2171632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171632 -394.69992 -394.69992 -139.59898 -3.0953058 -57.245335 -358.45629 -394.69992 0 2171700 -394.70157 -394.70157 59.869524 51.574957 9.3987791 118.63484 -394.70157 0 2171800 -394.70163 -394.70163 0.01127804 0.10203022 -1.4808786 1.4126825 -394.70163 0 2171900 -394.70163 -394.70163 -1.5649938 -0.84426553 -0.82718238 -3.0235334 -394.70163 0 2172000 -394.70163 -394.70163 -2.5399439 -0.66246291 -2.921813 -4.0355556 -394.70163 0 2172100 -394.70163 -394.70163 0.030713082 0.0078236642 0.024115725 0.060199857 -394.70163 0 2172200 -394.70163 -394.70163 0.0029155699 -0.0013949617 0.0077740231 0.0023676483 -394.70163 0 2172300 -394.70163 -394.70163 3.0596828e-05 2.0822616e-05 2.0006069e-05 5.0961799e-05 -394.70163 0 2172400 -394.70163 -394.70163 2.7456512e-06 2.2355831e-06 2.1840772e-06 3.8172931e-06 -394.70163 0 2172500 -394.70163 -394.70163 -7.9487592e-09 -2.1879973e-08 1.9894317e-08 -2.1860622e-08 -394.70163 0 2172566 -394.70163 -394.70163 -4.9719879e-10 -8.709974e-11 -2.7341837e-10 -1.1310783e-09 -394.70163 0 Loop time of 1.04947 on 1 procs for 934 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.699923323 -394.701629157 -394.701629157 Force two-norm initial, final = 0.447172 1.93857e-12 Force max component initial, final = 0.431697 1.36231e-12 Final line search alpha, max atom move = 1 1.36231e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91747 | 0.91747 | 0.91747 | 0.0 | 87.42 Neigh | 0.031137 | 0.031137 | 0.031137 | 0.0 | 2.97 Comm | 0.025248 | 0.025248 | 0.025248 | 0.0 | 2.41 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.02 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.08 Other | | 0.07456 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 2172566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2172566 -394.7275 -394.7275 -192.9583 -37.011467 -79.474829 -462.3886 -394.7275 0 2172600 -394.73016 -394.73016 46.702997 59.336729 8.5855169 72.186745 -394.73016 0 2172700 -394.73046 -394.73046 -6.5658461 -1.872232 -6.2964251 -11.528881 -394.73046 0 2172800 -394.73046 -394.73046 1.3556016 0.98559387 0.49106787 2.5901432 -394.73046 0 2172900 -394.73047 -394.73047 -0.21088762 -0.28080478 -0.55188091 0.20002282 -394.73047 0 2173000 -394.73047 -394.73047 -0.13224278 -0.23625767 -0.09503751 -0.065433171 -394.73047 0 2173100 -394.73047 -394.73047 -0.00072271842 -0.00074715042 -0.00084730946 -0.00057369538 -394.73047 0 2173200 -394.73047 -394.73047 -0.00066662637 -0.0014414381 -2.0809878e-05 -0.0005376311 -394.73047 0 2173300 -394.73047 -394.73047 1.1470764e-06 -8.7470511e-05 -0.00013554341 0.00022645515 -394.73047 0 2173400 -394.73047 -394.73047 -6.4158534e-08 -4.2676171e-08 -3.5167621e-08 -1.1463181e-07 -394.73047 0 2173500 -394.73047 -394.73047 3.643938e-08 3.6834443e-08 4.5406541e-08 2.7077156e-08 -394.73047 0 2173561 -394.73047 -394.73047 -4.0646991e-09 -8.7076291e-09 -7.1546589e-09 3.6681908e-09 -394.73047 0 Loop time of 1.19332 on 1 procs for 995 steps with 116 atoms 81.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.727504384 -394.730465028 -394.730465028 Force two-norm initial, final = 0.580205 1.46078e-11 Force max component initial, final = 0.556706 1.04792e-11 Final line search alpha, max atom move = 1 1.04792e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0381 | 1.0381 | 1.0381 | 0.0 | 86.99 Neigh | 0.035684 | 0.035684 | 0.035684 | 0.0 | 2.99 Comm | 0.026953 | 0.026953 | 0.026953 | 0.0 | 2.26 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.02 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.08 Other | | 0.0915 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 Neighbor list builds = 82 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2173561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173561 -394.77012 -394.77012 -225.47267 -48.219837 -95.792949 -532.40523 -394.77012 0 2173600 -394.77383 -394.77383 0.46631922 -34.559357 17.383008 18.575307 -394.77383 0 2173700 -394.77415 -394.77415 -13.842385 -15.185125 -13.2438 -13.098229 -394.77415 0 2173800 -394.77416 -394.77416 1.0269732 0.6463282 1.7744107 0.66018076 -394.77416 0 2173900 -394.77416 -394.77416 0.38266263 0.86037919 0.052519647 0.23508903 -394.77416 0 2174000 -394.77416 -394.77416 -0.22325686 -0.16242055 -0.22084576 -0.28650426 -394.77416 0 2174100 -394.77416 -394.77416 -0.31041374 -0.264591 -0.70540975 0.038759527 -394.77416 0 2174200 -394.77416 -394.77416 0.022458039 0.046716455 -0.0085905105 0.029248174 -394.77416 0 2174300 -394.77416 -394.77416 0.032380983 0.027365905 0.061073923 0.0087031202 -394.77416 0 2174400 -394.77416 -394.77416 0.0029639459 0.010398254 0.0066258029 -0.008132219 -394.77416 0 2174500 -394.77416 -394.77416 0.0011807079 0.0060904384 0.0030199807 -0.0055682955 -394.77416 0 2174600 -394.77416 -394.77416 -0.0022173309 -0.0030518581 0.0075918202 -0.011191955 -394.77416 0 2174700 -394.77416 -394.77416 -1.7932481e-05 0.00013636831 -0.00020077313 1.0607385e-05 -394.77416 0 2174800 -394.77416 -394.77416 -1.1870926e-07 -3.3189264e-07 -8.0724391e-07 7.8300876e-07 -394.77416 0 2174855 -394.77416 -394.77416 1.0525793e-08 -7.0965629e-09 -2.7796897e-08 6.6470839e-08 -394.77416 0 Loop time of 2.13753 on 1 procs for 1294 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.770121891 -394.774156274 -394.774156274 Force two-norm initial, final = 0.670771 2.00112e-10 Force max component initial, final = 0.640752 8.00035e-11 Final line search alpha, max atom move = 1 8.00035e-11 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8084 | 1.8084 | 1.8084 | 0.0 | 84.60 Neigh | 0.055504 | 0.055504 | 0.055504 | 0.0 | 2.60 Comm | 0.093323 | 0.093323 | 0.093323 | 0.0 | 4.37 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.01 Modify | 0.001343 | 0.001343 | 0.001343 | 0.0 | 0.06 Other | | 0.1787 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 93 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 : 2174855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2174855 -394.82948 -394.82948 -228.4097 -26.482712 -101.9513 -556.79507 -394.82948 0 2174900 -394.83373 -394.83373 -12.710387 23.228249 -117.45177 56.092361 -394.83373 0 2175000 -394.83393 -394.83393 -4.7997419 -4.6099019 1.1622585 -10.951582 -394.83393 0 2175100 -394.83394 -394.83394 0.063876378 -0.20025716 0.47571658 -0.083830286 -394.83394 0 2175200 -394.83394 -394.83394 0.13886283 0.14769194 0.062431323 0.20646522 -394.83394 0 2175300 -394.83394 -394.83394 -0.0030156516 -0.0039914072 -0.0041416207 -0.00091392703 -394.83394 0 2175400 -394.83394 -394.83394 -0.0048887959 -0.0060541793 -0.0046036325 -0.0040085759 -394.83394 0 2175500 -394.83394 -394.83394 -1.794918e-05 3.0092307e-05 -6.4395689e-05 -1.9544159e-05 -394.83394 0 2175503 -394.83394 -394.83394 0.00015360279 7.7233462e-05 0.00027814277 0.00010543214 -394.83394 0 Loop time of 0.92593 on 1 procs for 648 steps with 116 atoms 80.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.829476885 -394.833943491 -394.833943491 Force two-norm initial, final = 0.701808 3.75934e-07 Force max component initial, final = 0.669804 3.34447e-07 Final line search alpha, max atom move = 1 3.34447e-07 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78467 | 0.78467 | 0.78467 | 0.0 | 84.74 Neigh | 0.038243 | 0.038243 | 0.038243 | 0.0 | 4.13 Comm | 0.03722 | 0.03722 | 0.03722 | 0.0 | 4.02 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.02 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.08 Other | | 0.06493 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3789 ave 3789 max 3789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 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 : 2175503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175503 -394.90393 -394.90393 -203.07938 34.131337 -101.20528 -542.16419 -394.90393 0 2175600 -394.90815 -394.90815 -9.6745327 -12.001204 6.6846226 -23.707017 -394.90815 0 2175700 -394.90817 -394.90817 0.30154966 0.24691376 0.25841417 0.39932105 -394.90817 0 2175800 -394.90817 -394.90817 0.35032946 0.087523595 0.078206079 0.88525871 -394.90817 0 2175900 -394.90817 -394.90817 -0.00032484519 0.0094412164 0.0049964226 -0.015412175 -394.90817 0 2175968 -394.90817 -394.90817 -0.003678165 -0.0019355777 -0.0041495872 -0.0049493302 -394.90817 0 Loop time of 0.783339 on 1 procs for 465 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.903927325 -394.908174967 -394.908174967 Force two-norm initial, final = 0.686116 8.98059e-06 Force max component initial, final = 0.651923 5.95215e-06 Final line search alpha, max atom move = 1 5.95215e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67552 | 0.67552 | 0.67552 | 0.0 | 86.24 Neigh | 0.045075 | 0.045075 | 0.045075 | 0.0 | 5.75 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 2.17 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.07 Other | | 0.04514 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 2175968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175968 -394.98865 -394.98865 -155.279 140.24755 -101.25687 -504.82769 -394.98865 0 2176000 -394.99211 -394.99211 10.952372 -5.4647773 4.9927507 33.329143 -394.99211 0 2176100 -394.99238 -394.99238 -0.74515707 1.0248291 -1.2501439 -2.0101564 -394.99238 0 2176200 -394.99239 -394.99239 -0.8947278 -0.48006889 -0.727027 -1.4770875 -394.99239 0 2176300 -394.99239 -394.99239 -0.089591676 0.094672716 -0.15523266 -0.20821508 -394.99239 0 2176400 -394.99239 -394.99239 -0.11170439 0.028698821 -0.23490337 -0.12890862 -394.99239 0 2176500 -394.99239 -394.99239 0.0024323114 0.0026949735 0.0021819846 0.0024199762 -394.99239 0 2176600 -394.99239 -394.99239 0.0010104642 0.0021068994 0.0028708893 -0.0019463959 -394.99239 0 2176700 -394.99239 -394.99239 0.0028064936 0.0039196537 0.0020134441 0.002486383 -394.99239 0 2176800 -394.99239 -394.99239 5.6078317e-06 -8.7220984e-05 3.5174494e-05 6.8869986e-05 -394.99239 0 2176900 -394.99239 -394.99239 9.6845783e-08 -1.2920292e-06 1.7588099e-06 -1.762433e-07 -394.99239 0 2177000 -394.99239 -394.99239 6.6688521e-09 3.7390188e-08 5.0656442e-10 -1.7890196e-08 -394.99239 0 2177100 -394.99239 -394.99239 -3.2612244e-09 -2.6808919e-09 -3.0925139e-09 -4.0102673e-09 -394.99239 0 2177149 -394.99239 -394.99239 -1.4580594e-09 9.4932312e-10 -1.3228065e-09 -4.000695e-09 -394.99239 0 Loop time of 1.75759 on 1 procs for 1181 steps with 116 atoms 65.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.988653942 -394.992385741 -394.992385741 Force two-norm initial, final = 0.662448 6.4742e-12 Force max component initial, final = 0.606811 4.81005e-12 Final line search alpha, max atom move = 1 4.81005e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4778 | 1.4778 | 1.4778 | 0.0 | 84.08 Neigh | 0.042977 | 0.042977 | 0.042977 | 0.0 | 2.45 Comm | 0.057939 | 0.057939 | 0.057939 | 0.0 | 3.30 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.07 Other | | 0.1775 | | | 10.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 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 : 2177149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2177149 -395.07691 -395.07691 -132.91588 212.26508 -112.79039 -498.22232 -395.07691 0 2177200 -395.08058 -395.08058 -9.5551864 -25.168666 1.9691494 -5.466043 -395.08058 0 2177300 -395.08079 -395.08079 -0.72445692 -0.86354405 -0.50576433 -0.80406238 -395.08079 0 2177400 -395.08079 -395.08079 0.031750793 0.17614731 0.11511314 -0.19600807 -395.08079 0 2177500 -395.08079 -395.08079 0.45980464 0.63863538 0.55755374 0.18322479 -395.08079 0 2177600 -395.0808 -395.0808 -0.45240889 -0.25221932 -0.33328545 -0.77172188 -395.0808 0 2177700 -395.0808 -395.0808 0.057815952 0.13521855 0.10262349 -0.064394182 -395.0808 0 2177800 -395.0808 -395.0808 -0.0037750036 -0.0067500154 -0.0026103991 -0.0019645962 -395.0808 0 2177900 -395.0808 -395.0808 1.5509937e-05 -1.5189612e-07 -7.3934517e-05 0.00012061622 -395.0808 0 2178000 -395.0808 -395.0808 6.7164729e-06 7.330824e-06 2.5860795e-06 1.0232515e-05 -395.0808 0 2178100 -395.0808 -395.0808 2.8502452e-07 2.7992544e-07 2.62875e-07 3.1227312e-07 -395.0808 0 2178200 -395.0808 -395.0808 -3.9562097e-10 -4.5015908e-09 -1.4552042e-09 4.769932e-09 -395.0808 0 2178241 -395.0808 -395.0808 2.6949524e-09 -5.3186611e-09 4.1297933e-09 9.2737251e-09 -395.0808 0 Loop time of 1.99212 on 1 procs for 1092 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.076911135 -395.080795141 -395.080795141 Force two-norm initial, final = 0.685445 1.58396e-11 Force max component initial, final = 0.598716 1.1148e-11 Final line search alpha, max atom move = 1 1.1148e-11 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.683 | 1.683 | 1.683 | 0.0 | 84.48 Neigh | 0.092754 | 0.092754 | 0.092754 | 0.0 | 4.66 Comm | 0.045918 | 0.045918 | 0.045918 | 0.0 | 2.30 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0011947 | 0.0011947 | 0.0011947 | 0.0 | 0.06 Other | | 0.169 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 2178241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2178241 -395.16659 -395.16659 -214.40788 69.205816 -132.58607 -579.84339 -395.16659 0 2178300 -395.17161 -395.17161 -3.9988012 -13.915845 -9.7380601 11.657502 -395.17161 0 2178400 -395.17175 -395.17175 0.030847252 -0.19010311 -0.41884808 0.70149294 -395.17175 0 2178500 -395.17175 -395.17175 0.63659783 1.0734228 0.59848118 0.23788947 -395.17175 0 2178600 -395.17175 -395.17175 0.013329322 0.0059062591 -0.0045303707 0.038612076 -395.17175 0 2178700 -395.17175 -395.17175 -0.0036812162 -0.0054820945 -0.0017119934 -0.0038495607 -395.17175 0 2178800 -395.17175 -395.17175 -0.0038599595 -0.010005109 0.00024120083 -0.0018159701 -395.17175 0 2178900 -395.17175 -395.17175 -0.004094721 -0.0064007941 -0.0024659842 -0.0034173848 -395.17175 0 2179000 -395.17175 -395.17175 -0.0091789899 -0.011109165 -0.0080909836 -0.008336821 -395.17175 0 2179100 -395.17175 -395.17175 3.5097213e-05 3.2466557e-06 5.568943e-06 9.647604e-05 -395.17175 0 2179200 -395.17175 -395.17175 4.3458477e-08 -6.2609535e-09 1.8526731e-08 1.1810965e-07 -395.17175 0 2179300 -395.17175 -395.17175 7.142703e-09 6.3815176e-09 5.1160855e-10 1.4534983e-08 -395.17175 0 2179327 -395.17175 -395.17175 -1.7186815e-09 -3.1946668e-09 -3.3281356e-10 -1.6285641e-09 -395.17175 0 Loop time of 2.01664 on 1 procs for 1086 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.166585989 -395.171750714 -395.171750714 Force two-norm initial, final = 0.745655 6.60931e-12 Force max component initial, final = 0.69665 3.83578e-12 Final line search alpha, max atom move = 1 3.83578e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7089 | 1.7089 | 1.7089 | 0.0 | 84.74 Neigh | 0.070224 | 0.070224 | 0.070224 | 0.0 | 3.48 Comm | 0.04747 | 0.04747 | 0.04747 | 0.0 | 2.35 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0011151 | 0.0011151 | 0.0011151 | 0.0 | 0.06 Other | | 0.1887 | | | 9.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 2179327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179327 -395.25758 -395.25758 -302.95823 -157.01683 -133.42787 -618.42998 -395.25758 0 2179400 -395.26289 -395.26289 -22.806172 -31.157647 -11.814427 -25.446443 -395.26289 0 2179500 -395.26298 -395.26298 0.72235604 0.96483681 -0.36742236 1.5696537 -395.26298 0 2179600 -395.26299 -395.26299 0.24810869 -0.033485771 0.14679195 0.6310199 -395.26299 0 2179700 -395.26299 -395.26299 0.0077953561 0.022189777 -0.014682803 0.015879094 -395.26299 0 2179800 -395.26299 -395.26299 0.0072735396 0.0078608871 0.0072091883 0.0067505433 -395.26299 0 2179900 -395.26299 -395.26299 0.0036606186 0.0042868439 0.0039057136 0.0027892983 -395.26299 0 2180000 -395.26299 -395.26299 0.00023595985 -0.00030969402 0.00023158139 0.00078599216 -395.26299 0 2180100 -395.26299 -395.26299 -1.5957218e-06 -2.6813025e-06 -1.3258779e-06 -7.7998515e-07 -395.26299 0 2180200 -395.26299 -395.26299 6.2613735e-07 4.5546763e-07 6.3060079e-07 7.9234364e-07 -395.26299 0 2180300 -395.26299 -395.26299 -4.032211e-09 -4.3598698e-09 -4.8233183e-09 -2.9134447e-09 -395.26299 0 2180389 -395.26299 -395.26299 -2.5102058e-09 -6.3475233e-09 -2.0527561e-09 8.6966192e-10 -395.26299 0 Loop time of 1.15188 on 1 procs for 1062 steps with 116 atoms 87.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257583816 -395.262985434 -395.262985434 Force two-norm initial, final = 0.810046 8.73873e-12 Force max component initial, final = 0.74277 7.62013e-12 Final line search alpha, max atom move = 1 7.62013e-12 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98757 | 0.98757 | 0.98757 | 0.0 | 85.74 Neigh | 0.036148 | 0.036148 | 0.036148 | 0.0 | 3.14 Comm | 0.028755 | 0.028755 | 0.028755 | 0.0 | 2.50 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.02 Modify | 0.0010149 | 0.0010149 | 0.0010149 | 0.0 | 0.09 Other | | 0.09819 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15672 ave 15672 max 15672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15672 Ave neighs/atom = 135.103 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 : 2180389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180389 -395.34289 -395.34289 -350.65576 -351.55901 -111.96334 -588.44493 -395.34289 0 2180400 -395.34618 -395.34618 74.636452 208.59674 -100.52336 115.83598 -395.34618 0 2180500 -395.34727 -395.34727 -1.13036 -5.2190075 -3.5917506 5.4196781 -395.34727 0 2180600 -395.34728 -395.34728 -0.63172651 -0.80747906 -0.49798349 -0.58971697 -395.34728 0 2180700 -395.34728 -395.34728 -0.046990606 -0.0013378187 -0.022503028 -0.11713097 -395.34728 0 2180800 -395.34728 -395.34728 0.040471206 0.028059644 0.067192009 0.026161965 -395.34728 0 2180900 -395.34728 -395.34728 0.0077472337 0.014510069 0.0046306297 0.0041010026 -395.34728 0 2181000 -395.34728 -395.34728 0.0023670136 0.00092438472 0.0043151991 0.001861457 -395.34728 0 2181100 -395.34728 -395.34728 9.6620603e-07 0.00030967587 -0.00026763051 -3.9146738e-05 -395.34728 0 2181200 -395.34728 -395.34728 7.1671642e-09 1.3182238e-07 -1.4763752e-07 3.7316636e-08 -395.34728 0 2181300 -395.34728 -395.34728 -4.2699331e-09 -4.3266086e-09 -7.9017455e-09 -5.8144533e-10 -395.34728 0 2181337 -395.34728 -395.34728 -2.0128609e-09 -2.2299799e-09 -2.157313e-09 -1.6512898e-09 -395.34728 0 Loop time of 0.976049 on 1 procs for 948 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 = -395.342889657 -395.347278243 -395.347278243 Force two-norm initial, final = 0.856269 4.47787e-12 Force max component initial, final = 0.706476 2.67663e-12 Final line search alpha, max atom move = 1 2.67663e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84133 | 0.84133 | 0.84133 | 0.0 | 86.20 Neigh | 0.031937 | 0.031937 | 0.031937 | 0.0 | 3.27 Comm | 0.025908 | 0.025908 | 0.025908 | 0.0 | 2.65 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.02 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.10 Other | | 0.07574 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 2181337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181337 -395.41205 -395.41205 -346.60604 -456.98055 -79.061847 -503.77571 -395.41205 0 2181400 -395.41506 -395.41506 17.071693 -10.161582 39.196097 22.180565 -395.41506 0 2181500 -395.41514 -395.41514 1.3443575 0.6675373 2.4040384 0.96149682 -395.41514 0 2181600 -395.41514 -395.41514 -0.66693358 -0.89071603 -0.23272883 -0.87735587 -395.41514 0 2181700 -395.41514 -395.41514 0.12916224 0.22141998 0.26567642 -0.099609676 -395.41514 0 2181800 -395.41514 -395.41514 0.0034930685 0.032500646 -0.012628979 -0.0093924615 -395.41514 0 2181900 -395.41514 -395.41514 0.0085644938 0.007647937 0.010214486 0.0078310584 -395.41514 0 2182000 -395.41514 -395.41514 -0.0058001356 -0.0021617919 -0.0077015451 -0.0075370698 -395.41514 0 2182100 -395.41514 -395.41514 -0.0029092008 -0.0021863604 -0.0023764508 -0.0041647913 -395.41514 0 2182200 -395.41514 -395.41514 2.3219576e-05 0.00023872771 -0.00019869648 2.9627505e-05 -395.41514 0 2182300 -395.41514 -395.41514 7.0903938e-07 -9.5326138e-06 8.9992471e-06 2.6604848e-06 -395.41514 0 2182400 -395.41514 -395.41514 1.2378907e-07 4.9387276e-08 5.8707591e-08 2.6327235e-07 -395.41514 0 2182500 -395.41514 -395.41514 -5.8539038e-09 -2.1180591e-08 4.5361944e-08 -4.1743064e-08 -395.41514 0 2182518 -395.41514 -395.41514 -1.3501787e-09 1.4503326e-08 7.2765712e-09 -2.5830433e-08 -395.41514 0 Loop time of 1.23639 on 1 procs for 1181 steps with 116 atoms 87.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.412047607 -395.415142291 -395.415142291 Force two-norm initial, final = 0.837506 4.10572e-11 Force max component initial, final = 0.604573 3.09962e-11 Final line search alpha, max atom move = 1 3.09962e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0616 | 1.0616 | 1.0616 | 0.0 | 85.86 Neigh | 0.029501 | 0.029501 | 0.029501 | 0.0 | 2.39 Comm | 0.042516 | 0.042516 | 0.042516 | 0.0 | 3.44 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.02 Modify | 0.001066 | 0.001066 | 0.001066 | 0.0 | 0.09 Other | | 0.1015 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3782 ave 3782 max 3782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 2182518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182518 -395.45897 -395.45897 -278.35836 -418.01723 -41.306283 -375.75157 -395.45897 0 2182600 -395.46063 -395.46063 16.743121 -15.24796 31.007416 34.469907 -395.46063 0 2182700 -395.46069 -395.46069 0.22003312 -0.54124599 1.7520019 -0.5506566 -395.46069 0 2182800 -395.46069 -395.46069 0.65346551 1.0901061 0.30630953 0.56398088 -395.46069 0 2182900 -395.46069 -395.46069 0.20476653 0.45991108 0.19021286 -0.035824333 -395.46069 0 2183000 -395.46069 -395.46069 -0.029617393 -0.016242007 -0.028825475 -0.043784697 -395.46069 0 2183100 -395.46069 -395.46069 -0.0047943343 -0.0017037399 -0.0044928169 -0.0081864461 -395.46069 0 2183200 -395.46069 -395.46069 -0.026948467 -0.015870317 -0.018623318 -0.046351766 -395.46069 0 2183300 -395.46069 -395.46069 -0.0002222704 0.0007865744 -0.00035099431 -0.0011023913 -395.46069 0 2183393 -395.46069 -395.46069 0.00063726508 0.00093545871 0.00017261715 0.00080371938 -395.46069 0 Loop time of 0.944095 on 1 procs for 875 steps with 116 atoms 88.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.458971613 -395.460691655 -395.460691655 Force two-norm initial, final = 0.685783 1.56836e-06 Force max component initial, final = 0.501452 1.12219e-06 Final line search alpha, max atom move = 1 1.12219e-06 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80362 | 0.80362 | 0.80362 | 0.0 | 85.12 Neigh | 0.037524 | 0.037524 | 0.037524 | 0.0 | 3.97 Comm | 0.023736 | 0.023736 | 0.023736 | 0.0 | 2.51 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.02 Modify | 0.00081611 | 0.00081611 | 0.00081611 | 0.0 | 0.09 Other | | 0.07825 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3768 ave 3768 max 3768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 2183393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2183393 -395.48255 -395.48255 -147.80718 -262.8064 9.7177199 -190.33287 -395.48255 0 2183400 -395.48285 -395.48285 6.2809641 -35.038101 -15.249468 69.130462 -395.48285 0 2183500 -395.48301 -395.48301 5.5553646 5.675053 4.2964802 6.6945607 -395.48301 0 2183600 -395.48301 -395.48301 -0.63651463 -0.41934499 0.39086218 -1.8810611 -395.48301 0 2183700 -395.48301 -395.48301 0.031113055 0.0055320987 -0.19520779 0.28301485 -395.48301 0 2183800 -395.48301 -395.48301 0.27861221 -0.40588828 0.22651482 1.0152101 -395.48301 0 2183900 -395.48301 -395.48301 -0.0068037942 -0.014323481 0.0036180616 -0.0097059635 -395.48301 0 2184000 -395.48301 -395.48301 0.037971228 0.026847693 0.042977359 0.044088632 -395.48301 0 2184100 -395.48301 -395.48301 -6.3547186e-06 0.00097090281 -0.00015903697 -0.00083092999 -395.48301 0 2184200 -395.48301 -395.48301 1.139585e-06 -6.7837919e-07 7.5279334e-06 -3.4307992e-06 -395.48301 0 2184300 -395.48301 -395.48301 7.3538339e-08 5.9769062e-07 -4.5387228e-07 7.6796682e-08 -395.48301 0 2184400 -395.48301 -395.48301 2.8355224e-08 3.0552236e-08 2.2068039e-08 3.2445399e-08 -395.48301 0 2184500 -395.48301 -395.48301 4.1360051e-09 3.7552586e-09 3.6575504e-09 4.9952063e-09 -395.48301 0 2184517 -395.48301 -395.48301 -1.5773663e-09 -3.0110633e-09 -2.0983774e-09 3.7734187e-10 -395.48301 0 Loop time of 1.16046 on 1 procs for 1124 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 = -395.482548561 -395.483013454 -395.483013454 Force two-norm initial, final = 0.39316 6.34036e-12 Force max component initial, final = 0.315154 3.61111e-12 Final line search alpha, max atom move = 1 3.61111e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0241 | 1.0241 | 1.0241 | 0.0 | 88.25 Neigh | 0.019474 | 0.019474 | 0.019474 | 0.0 | 1.68 Comm | 0.028792 | 0.028792 | 0.028792 | 0.0 | 2.48 Output | 0.00027132 | 0.00027132 | 0.00027132 | 0.0 | 0.02 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.09 Other | | 0.08679 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 2184517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184517 -395.48359 -395.48359 8.1837639 -67.694727 72.915322 19.330697 -395.48359 0 2184600 -395.48365 -395.48365 -1.017798 -0.15733723 -2.0180733 -0.87798361 -395.48365 0 2184700 -395.48366 -395.48366 -0.29129577 0.18890575 -0.18957004 -0.87322302 -395.48366 0 2184800 -395.48366 -395.48366 0.36145139 0.40966113 0.4406632 0.23402985 -395.48366 0 2184900 -395.48366 -395.48366 -0.0048711416 -0.011346605 -0.015769513 0.012502693 -395.48366 0 2185000 -395.48366 -395.48366 -0.060357764 -0.078281138 -0.044583533 -0.058208622 -395.48366 0 2185100 -395.48366 -395.48366 0.0058666212 0.0097950239 0.033017298 -0.025212458 -395.48366 0 2185200 -395.48366 -395.48366 0.008051571 0.0093076309 0.038694379 -0.023847297 -395.48366 0 2185300 -395.48366 -395.48366 0.0036549671 0.0036942817 0.0042043215 0.0030662982 -395.48366 0 2185400 -395.48366 -395.48366 -0.00033172909 -0.00044532848 -0.00036373661 -0.00018612218 -395.48366 0 2185500 -395.48366 -395.48366 -3.4364135e-05 -2.2356347e-05 8.4351025e-06 -8.9171159e-05 -395.48366 0 2185600 -395.48366 -395.48366 5.371282e-05 9.1300964e-05 4.5750302e-05 2.4087194e-05 -395.48366 0 2185619 -395.48366 -395.48366 -6.6321625e-06 -3.5240808e-05 0.00012230355 -0.00010695923 -395.48366 0 Loop time of 1.14494 on 1 procs for 1102 steps with 116 atoms 90.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.483591084 -395.483657795 -395.483657795 Force two-norm initial, final = 0.123093 2.00691e-07 Force max component initial, final = 0.0874221 1.46621e-07 Final line search alpha, max atom move = 1 1.46621e-07 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0014 | 1.0014 | 1.0014 | 0.0 | 87.46 Neigh | 0.006629 | 0.006629 | 0.006629 | 0.0 | 0.58 Comm | 0.028158 | 0.028158 | 0.028158 | 0.0 | 2.46 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.02 Modify | 0.0011146 | 0.0011146 | 0.0011146 | 0.0 | 0.10 Other | | 0.1074 | | | 9.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3775 ave 3775 max 3775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 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 : 2185619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185619 -395.49409 -395.49409 -85.432804 -40.115738 -102.86504 -113.31763 -395.49409 0 2185700 -395.49423 -395.49423 -0.35497602 0.063587524 -0.95612001 -0.17239558 -395.49423 0 2185800 -395.49423 -395.49423 -0.01112565 -0.036673898 -0.010796867 0.014093817 -395.49423 0 2185900 -395.49423 -395.49423 0.066636292 0.039893677 0.14452781 0.015487391 -395.49423 0 2186000 -395.49423 -395.49423 0.028333075 -0.032342026 0.070617553 0.046723698 -395.49423 0 2186100 -395.49423 -395.49423 3.1595318e-05 8.1924244e-05 2.7672435e-06 1.0094467e-05 -395.49423 0 2186200 -395.49423 -395.49423 -1.1303489e-08 1.4730948e-07 -4.4819005e-08 -1.3640095e-07 -395.49423 0 2186300 -395.49423 -395.49423 6.2216999e-09 8.3780171e-09 -6.9712801e-09 1.7258363e-08 -395.49423 0 2186345 -395.49423 -395.49423 -2.0251594e-09 -1.2912477e-09 -2.7049811e-09 -2.0792494e-09 -395.49423 0 Loop time of 0.716293 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 = -395.494094959 -395.494234368 -395.494234368 Force two-norm initial, final = 0.192224 4.45707e-12 Force max component initial, final = 0.135864 3.24304e-12 Final line search alpha, max atom move = 1 3.24304e-12 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61889 | 0.61889 | 0.61889 | 0.0 | 86.40 Neigh | 0.018745 | 0.018745 | 0.018745 | 0.0 | 2.62 Comm | 0.019463 | 0.019463 | 0.019463 | 0.0 | 2.72 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.11 Other | | 0.05828 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 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 : 2186345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186345 -395.47444 -395.47444 137.56006 97.607504 138.92006 176.15261 -395.47444 0 2186400 -395.47472 -395.47472 -1.0185298 0.040295693 -1.5010568 -1.5948283 -395.47472 0 2186500 -395.47475 -395.47475 -0.16343781 -0.14386197 -0.27359486 -0.072856612 -395.47475 0 2186600 -395.47475 -395.47475 -0.48182788 -0.2866505 -0.6260972 -0.53273594 -395.47475 0 2186700 -395.47475 -395.47475 -0.22856453 -0.29463301 -0.22649085 -0.16456973 -395.47475 0 2186800 -395.47475 -395.47475 -0.11270298 -0.048430519 -0.19476762 -0.094910795 -395.47475 0 2186900 -395.47475 -395.47475 -0.22788145 -0.42670431 -0.24840858 -0.0085314506 -395.47475 0 2187000 -395.47475 -395.47475 -0.029559087 0.020515395 0.10575351 -0.21494616 -395.47475 0 2187100 -395.47475 -395.47475 -0.017033655 0.021110904 -0.0091964559 -0.063015414 -395.47475 0 2187200 -395.47475 -395.47475 0.01575857 0.037192856 -0.019041224 0.029124079 -395.47475 0 2187300 -395.47475 -395.47475 0.007856139 0.013826036 0.0059508016 0.0037915794 -395.47475 0 2187400 -395.47475 -395.47475 -1.7295775e-05 -0.0019049551 0.0033538494 -0.0015007817 -395.47475 0 2187500 -395.47475 -395.47475 -1.0112247e-05 -6.8155347e-06 -1.0844073e-05 -1.2677133e-05 -395.47475 0 2187571 -395.47475 -395.47475 4.9283939e-09 4.912877e-09 5.6488387e-09 4.223466e-09 -395.47475 0 Loop time of 1.36502 on 1 procs for 1226 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.474442723 -395.474748229 -395.474748229 Force two-norm initial, final = 0.296842 2.3326e-11 Force max component initial, final = 0.211177 6.77269e-12 Final line search alpha, max atom move = 1 6.77269e-12 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2125 | 1.2125 | 1.2125 | 0.0 | 88.82 Neigh | 0.016206 | 0.016206 | 0.016206 | 0.0 | 1.19 Comm | 0.030803 | 0.030803 | 0.030803 | 0.0 | 2.26 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.02 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.08 Other | | 0.1042 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 2187571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187571 -395.43432 -395.43432 225.78528 178.41126 215.3797 283.56488 -395.43432 0 2187600 -395.43495 -395.43495 -41.463827 -34.473832 -62.996751 -26.920898 -395.43495 0 2187700 -395.43501 -395.43501 -0.31007694 -1.2890017 0.37869139 -0.019920546 -395.43501 0 2187800 -395.43501 -395.43501 -0.45935696 -0.99860046 -0.37776564 -0.0017047773 -395.43501 0 2187900 -395.43501 -395.43501 0.135487 0.071981913 0.055899336 0.27857975 -395.43501 0 2188000 -395.43501 -395.43501 0.02692968 0.021128826 0.059535812 0.00012440206 -395.43501 0 2188100 -395.43501 -395.43501 0.037180886 0.0047675118 0.075298417 0.03147673 -395.43501 0 2188200 -395.43501 -395.43501 0.020824637 0.010765747 0.039460564 0.012247599 -395.43501 0 2188300 -395.43501 -395.43501 -0.0065338397 0.0021203344 -0.1047841 0.083062251 -395.43501 0 2188400 -395.43501 -395.43501 0.032629613 0.058137948 0.044033805 -0.0042829136 -395.43501 0 2188500 -395.43501 -395.43501 -0.003996188 -0.0041203708 -0.0085863381 0.00071814477 -395.43501 0 2188600 -395.43501 -395.43501 0.011694801 0.014349295 0.011191156 0.0095439526 -395.43501 0 2188700 -395.43501 -395.43501 9.9952647e-05 0.00010977736 8.7985123e-05 0.00010209546 -395.43501 0 2188800 -395.43501 -395.43501 3.4216169e-08 -2.2791335e-07 2.0804642e-07 1.2251545e-07 -395.43501 0 2188900 -395.43501 -395.43501 -3.6265683e-09 -2.1010045e-09 -3.7288576e-09 -5.0498429e-09 -395.43501 0 2188957 -395.43501 -395.43501 4.1683642e-11 6.098839e-09 -6.5008884e-11 -5.9087792e-09 -395.43501 0 Loop time of 1.44507 on 1 procs for 1386 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.434323391 -395.435011811 -395.435011811 Force two-norm initial, final = 0.482578 1.27251e-11 Force max component initial, final = 0.340004 7.31451e-12 Final line search alpha, max atom move = 1 7.31451e-12 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2626 | 1.2626 | 1.2626 | 0.0 | 87.38 Neigh | 0.024191 | 0.024191 | 0.024191 | 0.0 | 1.67 Comm | 0.035134 | 0.035134 | 0.035134 | 0.0 | 2.43 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Modify | 0.001318 | 0.001318 | 0.001318 | 0.0 | 0.09 Other | | 0.1215 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 2188957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2188957 -395.37602 -395.37602 275.40625 197.68585 267.22125 361.31164 -395.37602 0 2189000 -395.37717 -395.37717 -29.012806 -24.598884 -21.143996 -41.295539 -395.37717 0 2189100 -395.37724 -395.37724 -0.0023262855 1.8671735 0.98911002 -2.8632624 -395.37724 0 2189200 -395.37724 -395.37724 0.066526084 -0.060986725 0.15253046 0.10803452 -395.37724 0 2189300 -395.37724 -395.37724 0.096721749 -0.027505505 0.037242135 0.28042862 -395.37724 0 2189400 -395.37724 -395.37724 -0.033076864 -0.036118791 -0.042659729 -0.02045207 -395.37724 0 2189428 -395.37724 -395.37724 -0.011354253 -0.020562972 -0.0034686149 -0.010031172 -395.37724 0 Loop time of 0.447447 on 1 procs for 471 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 = -395.376017071 -395.3772369 -395.3772369 Force two-norm initial, final = 0.596088 4.74681e-05 Force max component initial, final = 0.433342 2.46703e-05 Final line search alpha, max atom move = 1 2.46703e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37763 | 0.37763 | 0.37763 | 0.0 | 84.40 Neigh | 0.022604 | 0.022604 | 0.022604 | 0.0 | 5.05 Comm | 0.012455 | 0.012455 | 0.012455 | 0.0 | 2.78 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.10 Other | | 0.03419 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 55 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 : 2189428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189428 -395.30845 -395.30845 315.61715 218.79326 276.5031 451.55508 -395.30845 0 2189500 -395.3107 -395.3107 -4.470805 -5.8988387 -3.1735901 -4.3399861 -395.3107 0 2189600 -395.31078 -395.31078 -1.0580061 -1.0569426 -0.92499085 -1.1920848 -395.31078 0 2189700 -395.31078 -395.31078 0.55433367 1.1844522 0.36230396 0.11624486 -395.31078 0 2189800 -395.31078 -395.31078 -0.83071608 -1.0398575 -1.0039206 -0.44837014 -395.31078 0 2189900 -395.31078 -395.31078 -0.0065699472 0.0090089078 -0.00024669684 -0.028472053 -395.31078 0 2189956 -395.31078 -395.31078 -0.031780184 -0.024178551 -0.034330948 -0.036831052 -395.31078 0 Loop time of 0.632781 on 1 procs for 528 steps with 116 atoms 82.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.308451345 -395.310780702 -395.310780702 Force two-norm initial, final = 0.69884 7.19501e-05 Force max component initial, final = 0.541761 4.41941e-05 Final line search alpha, max atom move = 1 4.41941e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48965 | 0.48965 | 0.48965 | 0.0 | 77.38 Neigh | 0.087527 | 0.087527 | 0.087527 | 0.0 | 13.83 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 2.37 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.08 Other | | 0.04 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15651 ave 15651 max 15651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15651 Ave neighs/atom = 134.922 Neighbor list builds = 91 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 : 2189956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2189956 -395.24509 -395.24509 270.41182 166.21611 243.77294 401.2464 -395.24509 0 2190000 -395.24694 -395.24694 54.636134 46.759004 66.26277 50.886627 -395.24694 0 2190100 -395.24704 -395.24704 -8.6234536 -1.917504 -14.682455 -9.2704018 -395.24704 0 2190200 -395.24704 -395.24704 -0.25829179 -0.29776552 -0.43565739 -0.041452444 -395.24704 0 2190300 -395.24704 -395.24704 0.23684782 0.2290375 0.34285452 0.13865143 -395.24704 0 2190400 -395.24704 -395.24704 -0.012860472 -0.010987342 -0.038907026 0.011312952 -395.24704 0 2190500 -395.24704 -395.24704 -0.0009169394 -0.0032736635 0.00065857467 -0.00013572934 -395.24704 0 2190600 -395.24704 -395.24704 -0.0018763922 -0.0033829198 0.0024272694 -0.0046735262 -395.24704 0 2190700 -395.24704 -395.24704 -5.1787895e-05 -3.8035668e-05 -6.8544998e-05 -4.878302e-05 -395.24704 0 2190800 -395.24704 -395.24704 -9.9894617e-06 -1.8704465e-05 -2.3417209e-06 -8.9221994e-06 -395.24704 0 2190900 -395.24704 -395.24704 3.2839052e-08 9.3812278e-09 6.5085328e-08 2.40506e-08 -395.24704 0 2191000 -395.24704 -395.24704 -1.4587509e-09 3.0414769e-11 1.1131574e-09 -5.5198248e-09 -395.24704 0 2191063 -395.24704 -395.24704 -2.3616554e-09 -2.741086e-09 -2.9065867e-09 -1.4372935e-09 -395.24704 0 Loop time of 1.19272 on 1 procs for 1107 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.245087775 -395.247044617 -395.247044617 Force two-norm initial, final = 0.608437 5.30621e-12 Force max component initial, final = 0.48161 3.48991e-12 Final line search alpha, max atom move = 1 3.48991e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0413 | 1.0413 | 1.0413 | 0.0 | 87.31 Neigh | 0.023554 | 0.023554 | 0.023554 | 0.0 | 1.97 Comm | 0.027687 | 0.027687 | 0.027687 | 0.0 | 2.32 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.02 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.09 Other | | 0.09886 | | | 8.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 Neighbor list builds = 54 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 : 2191063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191063 -395.18968 -395.18968 173.55876 64.644482 185.85175 270.18006 -395.18968 0 2191100 -395.19048 -395.19048 1.8135455 0.8434858 3.1582659 1.4388849 -395.19048 0 2191200 -395.19055 -395.19055 0.6629147 2.1658479 -0.15954635 -0.017557427 -395.19055 0 2191300 -395.19055 -395.19055 -0.077976219 -0.16456891 -0.051780971 -0.017578771 -395.19055 0 2191400 -395.19055 -395.19055 0.0030593357 0.00627828 0.0088726162 -0.0059728891 -395.19055 0 2191500 -395.19055 -395.19055 0.00034442218 -0.00033233789 0.0010387326 0.00032687188 -395.19055 0 2191600 -395.19055 -395.19055 0.00014937417 0.0003935219 0.00014560517 -9.1004546e-05 -395.19055 0 2191700 -395.19055 -395.19055 5.2393345e-06 -4.736943e-05 -9.5190674e-06 7.2606501e-05 -395.19055 0 2191785 -395.19055 -395.19055 5.4970176e-07 6.6282642e-06 3.6779766e-06 -8.6571355e-06 -395.19055 0 Loop time of 0.718966 on 1 procs for 722 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.189679695 -395.190550005 -395.190550005 Force two-norm initial, final = 0.407428 1.38539e-08 Force max component initial, final = 0.324422 1.03958e-08 Final line search alpha, max atom move = 1 1.03958e-08 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59293 | 0.59293 | 0.59293 | 0.0 | 82.47 Neigh | 0.054175 | 0.054175 | 0.054175 | 0.0 | 7.54 Comm | 0.018393 | 0.018393 | 0.018393 | 0.0 | 2.56 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.09 Other | | 0.05267 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15668 ave 15668 max 15668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15668 Ave neighs/atom = 135.069 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 : 2191785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191785 -395.14598 -395.14598 101.94137 10.280151 110.07019 185.47376 -395.14598 0 2191800 -395.14626 -395.14626 6.8509239 4.2022121 4.0115405 12.339019 -395.14626 0 2191900 -395.14636 -395.14636 -2.1095542 -2.343127 3.6689447 -7.6544804 -395.14636 0 2192000 -395.14636 -395.14636 0.32957516 0.14231615 0.63417374 0.2122356 -395.14636 0 2192100 -395.14636 -395.14636 -0.065741896 0.16558774 -0.31784569 -0.044967741 -395.14636 0 2192200 -395.14636 -395.14636 0.0071926102 0.0076691827 0.016133239 -0.0022245905 -395.14636 0 2192232 -395.14636 -395.14636 -0.00234186 -0.0056710631 0.00019969086 -0.0015542076 -395.14636 0 Loop time of 0.435924 on 1 procs for 447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.14598188 -395.146362948 -395.146362948 Force two-norm initial, final = 0.262658 1.42535e-05 Force max component initial, final = 0.222772 6.81302e-06 Final line search alpha, max atom move = 1 6.81302e-06 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36266 | 0.36266 | 0.36266 | 0.0 | 83.19 Neigh | 0.027508 | 0.027508 | 0.027508 | 0.0 | 6.31 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 2.80 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.02 Modify | 0.00042534 | 0.00042534 | 0.00042534 | 0.0 | 0.10 Other | | 0.03302 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 2192232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2192232 -395.1191 -395.1191 40.614425 -17.125251 22.862749 116.10578 -395.1191 0 2192300 -395.1192 -395.1192 -12.496136 -6.5992844 -7.7588616 -23.130263 -395.1192 0 2192400 -395.11921 -395.11921 1.3143121 1.7487937 2.0843055 0.10983716 -395.11921 0 2192500 -395.11921 -395.11921 -0.20561858 0.11926882 -0.24705193 -0.48907262 -395.11921 0 2192600 -395.11921 -395.11921 0.066026358 -0.099395845 0.078740654 0.21873426 -395.11921 0 2192700 -395.11921 -395.11921 -0.0053153088 -0.021935055 -0.004113651 0.01010278 -395.11921 0 2192800 -395.11921 -395.11921 -0.0025481482 -0.0042116928 0.00043425586 -0.0038670077 -395.11921 0 2192900 -395.11921 -395.11921 0.00033163296 0.0007680762 -0.00034764361 0.0005744663 -395.11921 0 2193000 -395.11921 -395.11921 -0.00037845678 -0.0013096174 -0.00041246509 0.00058671215 -395.11921 0 2193100 -395.11921 -395.11921 -6.2422808e-05 -5.8031702e-05 -7.6393609e-05 -5.2843112e-05 -395.11921 0 2193200 -395.11921 -395.11921 -5.6702603e-06 -5.3180257e-06 -6.6624418e-06 -5.0303133e-06 -395.11921 0 2193300 -395.11921 -395.11921 -3.0597687e-09 -9.7331435e-07 -6.0260862e-06 6.9902213e-06 -395.11921 0 2193400 -395.11921 -395.11921 6.6410357e-09 1.8536707e-08 4.3420022e-09 -2.9556024e-09 -395.11921 0 2193411 -395.11921 -395.11921 -6.7184842e-09 -1.1831454e-08 -7.2415849e-09 -1.0824134e-09 -395.11921 0 Loop time of 1.41964 on 1 procs for 1179 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.119097335 -395.119211238 -395.119211238 Force two-norm initial, final = 0.144815 1.68667e-11 Force max component initial, final = 0.139479 1.42151e-11 Final line search alpha, max atom move = 1 1.42151e-11 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2544 | 1.2544 | 1.2544 | 0.0 | 88.36 Neigh | 0.020807 | 0.020807 | 0.020807 | 0.0 | 1.47 Comm | 0.028874 | 0.028874 | 0.028874 | 0.0 | 2.03 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.02 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.08 Other | | 0.1141 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15664 ave 15664 max 15664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15664 Ave neighs/atom = 135.034 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 : 2193411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2193411 -395.11102 -395.11102 -22.135344 -42.036219 -69.101504 44.731691 -395.11102 0 2193500 -395.11105 -395.11105 0.52575195 0.55378062 0.55992991 0.46354531 -395.11105 0 2193600 -395.11105 -395.11105 -0.66073027 -0.074531388 -1.8083589 -0.099300545 -395.11105 0 2193700 -395.11105 -395.11105 -0.14353971 -0.39678984 -0.029904775 -0.0039245287 -395.11105 0 2193800 -395.11105 -395.11105 -0.0029478686 0.0028843003 -0.0053980997 -0.0063298063 -395.11105 0 2193900 -395.11105 -395.11105 0.0013915507 0.0016240138 0.00109057 0.0014600682 -395.11105 0 2194000 -395.11105 -395.11105 -1.19484e-05 -1.1599203e-06 -4.1847953e-05 7.1626729e-06 -395.11105 0 2194100 -395.11105 -395.11105 -8.3420846e-06 -1.0897351e-05 -4.0294506e-05 2.6165602e-05 -395.11105 0 2194200 -395.11105 -395.11105 6.2505603e-09 -1.4316792e-08 2.589731e-08 7.1711626e-09 -395.11105 0 2194242 -395.11105 -395.11105 8.9268242e-09 1.7384525e-08 -1.7113768e-08 2.6509716e-08 -395.11105 0 Loop time of 1.21418 on 1 procs for 831 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111017352 -395.111054675 -395.111054675 Force two-norm initial, final = 0.112301 4.75343e-11 Force max component initial, final = 0.083019 3.18449e-11 Final line search alpha, max atom move = 1 3.18449e-11 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1077 | 1.1077 | 1.1077 | 0.0 | 91.23 Neigh | 0.0040689 | 0.0040689 | 0.0040689 | 0.0 | 0.34 Comm | 0.019896 | 0.019896 | 0.019896 | 0.0 | 1.64 Output | 0.00015974 | 0.00015974 | 0.00015974 | 0.0 | 0.01 Modify | 0.00082898 | 0.00082898 | 0.00082898 | 0.0 | 0.07 Other | | 0.08148 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15660 ave 15660 max 15660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15660 Ave neighs/atom = 135 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 : 2194242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2194242 -395.12029 -395.12029 -94.441051 -85.484959 -156.92366 -40.91453 -395.12029 0 2194300 -395.12051 -395.12051 -0.036415421 -0.060037866 0.51671627 -0.56592467 -395.12051 0 2194400 -395.12051 -395.12051 0.0067854632 0.0069461848 0.054621393 -0.041211188 -395.12051 0 2194500 -395.12051 -395.12051 0.17554137 0.073748698 0.21269415 0.24018125 -395.12051 0 2194600 -395.12051 -395.12051 0.16458116 -0.11763604 0.36058416 0.25079534 -395.12051 0 2194700 -395.12051 -395.12051 0.0035523825 0.00028866715 -6.7989219e-05 0.01043647 -395.12051 0 2194800 -395.12051 -395.12051 0.024361101 0.050578701 0.018080555 0.004424046 -395.12051 0 2194900 -395.12051 -395.12051 0.0035170256 0.0024330001 0.0026715325 0.0054465444 -395.12051 0 2195000 -395.12051 -395.12051 -0.00020566732 -0.0066793332 0.0049397716 0.0011225597 -395.12051 0 2195100 -395.12051 -395.12051 -5.059193e-06 1.8856252e-05 -9.0662771e-06 -2.4967554e-05 -395.12051 0 2195200 -395.12051 -395.12051 -9.5824638e-09 -8.2695612e-09 -4.1641113e-08 2.1163283e-08 -395.12051 0 2195300 -395.12051 -395.12051 -1.3038297e-08 -7.8870507e-09 -1.915497e-08 -1.2072871e-08 -395.12051 0 2195400 -395.12051 -395.12051 -3.3532314e-11 -8.3118054e-11 -1.6855652e-10 1.5107763e-10 -395.12051 0 2195458 -395.12051 -395.12051 2.6571333e-10 -1.5793486e-10 1.0859214e-09 -1.3084658e-10 -395.12051 0 Loop time of 1.25515 on 1 procs for 1216 steps with 116 atoms 89.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120294845 -395.120514834 -395.120514834 Force two-norm initial, final = 0.22425 1.48121e-12 Force max component initial, final = 0.188523 1.30454e-12 Final line search alpha, max atom move = 1 1.30454e-12 Iterations, force evaluations = 1216 2432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 88.40 Neigh | 0.0077229 | 0.0077229 | 0.0077229 | 0.0 | 0.62 Comm | 0.045608 | 0.045608 | 0.045608 | 0.0 | 3.63 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.09 Other | | 0.09091 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 2195458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2195458 -395.14307 -395.14307 -180.2419 -159.98589 -229.11879 -151.62101 -395.14307 0 2195500 -395.14381 -395.14381 -3.8704328 -9.8352483 0.98320908 -2.7592592 -395.14381 0 2195600 -395.14385 -395.14385 -0.48788034 -1.3794651 0.44927726 -0.53345318 -395.14385 0 2195700 -395.14385 -395.14385 0.51782724 1.0080971 0.26272992 0.28265472 -395.14385 0 2195800 -395.14386 -395.14386 0.17067188 0.48929841 0.18133351 -0.15861628 -395.14386 0 2195900 -395.14386 -395.14386 0.14110757 0.17712826 0.11832296 0.12787149 -395.14386 0 2196000 -395.14386 -395.14386 0.012778567 -0.039549004 0.049508926 0.02837578 -395.14386 0 2196100 -395.14386 -395.14386 -0.018695541 0.0042439317 -0.010001653 -0.050328903 -395.14386 0 2196200 -395.14386 -395.14386 -0.00064855491 -0.011647102 0.013228996 -0.003527559 -395.14386 0 2196300 -395.14386 -395.14386 -0.00061377186 -0.0010030866 -0.00065327137 -0.00018495764 -395.14386 0 2196400 -395.14386 -395.14386 -1.9389164e-05 -1.9076017e-05 -1.9713264e-05 -1.937821e-05 -395.14386 0 2196500 -395.14386 -395.14386 -5.3445118e-07 -2.5875125e-08 -8.8673448e-07 -6.9074392e-07 -395.14386 0 2196594 -395.14386 -395.14386 2.6920259e-08 3.9033273e-08 1.6495756e-08 2.5231748e-08 -395.14386 0 Loop time of 1.38772 on 1 procs for 1136 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.14306588 -395.143855133 -395.143855133 Force two-norm initial, final = 0.389073 5.93936e-11 Force max component initial, final = 0.275209 4.68758e-11 Final line search alpha, max atom move = 1 4.68758e-11 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2094 | 1.2094 | 1.2094 | 0.0 | 87.15 Neigh | 0.018851 | 0.018851 | 0.018851 | 0.0 | 1.36 Comm | 0.027432 | 0.027432 | 0.027432 | 0.0 | 1.98 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010185 | 0.0010185 | 0.0010185 | 0.0 | 0.07 Other | | 0.1308 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 2196594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2196594 -395.1758 -395.1758 -272.88919 -256.31907 -272.24214 -290.10638 -395.1758 0 2196600 -395.1771 -395.1771 -27.943456 15.580691 -4.1072407 -95.303819 -395.1771 0 2196700 -395.17775 -395.17775 -12.422745 -16.810218 -14.24077 -6.2172467 -395.17775 0 2196800 -395.17775 -395.17775 -0.0063782051 0.092427681 -0.014589208 -0.096973088 -395.17775 0 2196900 -395.17775 -395.17775 0.080852646 0.21895232 0.17533285 -0.15172723 -395.17775 0 2197000 -395.17775 -395.17775 0.02569699 -0.018634181 0.050047672 0.045677478 -395.17775 0 2197100 -395.17775 -395.17775 0.01371294 0.010066933 0.019633605 0.011438282 -395.17775 0 2197200 -395.17775 -395.17775 0.0077635345 0.021336088 0.0026662182 -0.00071170253 -395.17775 0 2197300 -395.17775 -395.17775 -0.00062093875 0.0027214277 -0.0024786418 -0.0021056022 -395.17775 0 2197400 -395.17775 -395.17775 -0.0062779197 -0.0061753261 -0.0083603288 -0.0042981042 -395.17775 0 2197500 -395.17775 -395.17775 3.9165615e-05 3.0639784e-05 0.0001157495 -2.8892435e-05 -395.17775 0 2197600 -395.17775 -395.17775 1.8130855e-06 -1.7120287e-05 7.0024917e-06 1.5557052e-05 -395.17775 0 2197700 -395.17775 -395.17775 -2.0503361e-06 -2.3287023e-06 -1.7708317e-06 -2.0514744e-06 -395.17775 0 2197760 -395.17775 -395.17775 2.9376606e-09 2.339151e-09 -3.7549673e-09 1.0228798e-08 -395.17775 0 Loop time of 1.2291 on 1 procs for 1166 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.175803988 -395.177754925 -395.177754925 Force two-norm initial, final = 0.579739 1.45855e-11 Force max component initial, final = 0.348357 1.22798e-11 Final line search alpha, max atom move = 1 1.22798e-11 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0747 | 1.0747 | 1.0747 | 0.0 | 87.44 Neigh | 0.032253 | 0.032253 | 0.032253 | 0.0 | 2.62 Comm | 0.03047 | 0.03047 | 0.03047 | 0.0 | 2.48 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.02 Modify | 0.0012124 | 0.0012124 | 0.0012124 | 0.0 | 0.10 Other | | 0.09019 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 70 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 : 2197760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2197760 -395.21505 -395.21505 -266.70694 -236.14569 -274.54755 -289.42758 -395.21505 0 2197800 -395.21644 -395.21644 -3.938382 14.427103 11.677391 -37.91964 -395.21644 0 2197900 -395.21657 -395.21657 3.6259089 4.158572 1.2609506 5.4582039 -395.21657 0 2198000 -395.21658 -395.21658 0.33387853 0.30269082 0.27604309 0.42290169 -395.21658 0 2198100 -395.21658 -395.21658 0.082022057 0.19798394 -0.073027508 0.12110974 -395.21658 0 2198200 -395.21658 -395.21658 0.048034457 0.18081462 0.1240435 -0.16075475 -395.21658 0 2198300 -395.21658 -395.21658 0.049080996 0.082850225 0.064940946 -0.00054818341 -395.21658 0 2198400 -395.21658 -395.21658 0.0036271232 0.00044360427 -0.0082648009 0.018702566 -395.21658 0 2198500 -395.21658 -395.21658 -0.022000124 -0.01668349 -0.068299547 0.018982666 -395.21658 0 2198600 -395.21658 -395.21658 -0.00054112102 0.00025790144 -0.00074052484 -0.0011407397 -395.21658 0 2198700 -395.21658 -395.21658 -4.8758424e-05 -5.1229802e-05 -3.4708188e-05 -6.0337282e-05 -395.21658 0 2198732 -395.21658 -395.21658 6.0307801e-08 2.7963421e-07 1.7194399e-07 -2.706548e-07 -395.21658 0 Loop time of 1.1324 on 1 procs for 972 steps with 116 atoms 83.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.215046345 -395.216577063 -395.216577063 Force two-norm initial, final = 0.56664 1.09568e-09 Force max component initial, final = 0.347385 3.35534e-10 Final line search alpha, max atom move = 1 3.35534e-10 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98432 | 0.98432 | 0.98432 | 0.0 | 86.92 Neigh | 0.034773 | 0.034773 | 0.034773 | 0.0 | 3.07 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 3.32 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.00095606 | 0.00095606 | 0.00095606 | 0.0 | 0.08 Other | | 0.07449 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 2198732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198732 -395.24822 -395.24822 -187.9347 -145.3637 -237.72723 -180.71316 -395.24822 0 2198800 -395.24874 -395.24874 10.602995 -5.0656936 36.013697 0.86098159 -395.24874 0 2198900 -395.24876 -395.24876 -0.89063365 -0.9180029 -0.92050048 -0.83339758 -395.24876 0 2199000 -395.24876 -395.24876 -0.1396829 -0.18902883 -0.34964747 0.1196276 -395.24876 0 2199100 -395.24876 -395.24876 -0.088684945 -0.66112698 0.51737189 -0.12229975 -395.24876 0 2199200 -395.24876 -395.24876 -0.10634355 -0.010457663 -0.17552636 -0.13304663 -395.24876 0 2199300 -395.24876 -395.24876 -0.081980646 -0.12978749 0.0069423711 -0.12309682 -395.24876 0 2199400 -395.24876 -395.24876 -0.024476501 0.048485325 -0.066379939 -0.05553489 -395.24876 0 2199500 -395.24876 -395.24876 -0.013292327 0.015285403 -0.062086592 0.0069242083 -395.24876 0 2199600 -395.24876 -395.24876 -0.00020172908 0.00019614738 -0.00057129535 -0.00023003927 -395.24876 0 2199700 -395.24876 -395.24876 -0.0018967507 -0.0014132309 -0.0022994869 -0.0019775344 -395.24876 0 2199800 -395.24876 -395.24876 -0.00010335526 -9.9090198e-05 -0.0001054746 -0.000105501 -395.24876 0 2199900 -395.24876 -395.24876 -4.5223297e-08 -3.2882193e-08 -6.951476e-08 -3.327294e-08 -395.24876 0 2200000 -395.24876 -395.24876 -9.4084176e-10 3.3484561e-10 -1.878153e-09 -1.2792179e-09 -395.24876 0 Loop time of 1.33695 on 1 procs for 1268 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 = -395.248218271 -395.248755693 -395.248755693 Force two-norm initial, final = 0.403511 2.8672e-12 Force max component initial, final = 0.285219 2.25312e-12 Final line search alpha, max atom move = 1 2.25312e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1749 | 1.1749 | 1.1749 | 0.0 | 87.88 Neigh | 0.031931 | 0.031931 | 0.031931 | 0.0 | 2.39 Comm | 0.032217 | 0.032217 | 0.032217 | 0.0 | 2.41 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.10 Other | | 0.09643 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2200000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2200000 -395.26802 -395.26802 -121.61378 -71.560241 -178.94647 -114.33463 -395.26802 0 2200100 -395.26824 -395.26824 -0.87987652 0.67292173 -2.0775482 -1.2350031 -395.26824 0 2200200 -395.26824 -395.26824 -0.2146906 0.017305673 -0.12752239 -0.53385509 -395.26824 0 2200300 -395.26824 -395.26824 0.024284778 0.017991355 0.023056194 0.031806786 -395.26824 0 2200400 -395.26824 -395.26824 -0.0011986693 -0.006179125 0.00076363748 0.0018194796 -395.26824 0 2200500 -395.26824 -395.26824 5.9978368e-06 3.3712404e-05 4.991102e-05 -6.5629914e-05 -395.26824 0 2200600 -395.26824 -395.26824 -3.1419612e-06 -4.0819291e-06 -2.919882e-06 -2.4240726e-06 -395.26824 0 2200700 -395.26824 -395.26824 5.9663256e-07 7.1874015e-07 6.1847319e-07 4.5268433e-07 -395.26824 0 2200797 -395.26824 -395.26824 -2.6585697e-10 6.3958923e-10 -3.4684482e-10 -1.0903153e-09 -395.26824 0 Loop time of 0.864074 on 1 procs for 797 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.26802163 -395.268237588 -395.268237588 Force two-norm initial, final = 0.271542 2.1487e-12 Force max component initial, final = 0.214638 1.30763e-12 Final line search alpha, max atom move = 1 1.30763e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77433 | 0.77433 | 0.77433 | 0.0 | 89.61 Neigh | 0.010683 | 0.010683 | 0.010683 | 0.0 | 1.24 Comm | 0.019373 | 0.019373 | 0.019373 | 0.0 | 2.24 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.02 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.09 Other | | 0.05881 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 28 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 : 2200797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2200797 -395.27385 -395.27385 -42.953285 35.784244 -119.38322 -45.260882 -395.27385 0 2200800 -395.27386 -395.27386 -3.6821909 -10.810535 2.8385849 -3.0746224 -395.27386 0 2200900 -395.2739 -395.2739 -0.16786536 0.26499952 -0.13789102 -0.63070459 -395.2739 0 2201000 -395.2739 -395.2739 0.16292158 0.077026954 0.19009992 0.22163787 -395.2739 0 2201100 -395.2739 -395.2739 0.2071969 0.15445191 0.16610494 0.30103385 -395.2739 0 2201200 -395.2739 -395.2739 0.19865029 0.19714652 0.24317526 0.15562909 -395.2739 0 2201300 -395.2739 -395.2739 0.010843347 0.014408265 0.033119626 -0.014997851 -395.2739 0 2201400 -395.2739 -395.2739 0.0068443034 -0.013318644 0.015254365 0.01859719 -395.2739 0 2201500 -395.2739 -395.2739 8.6201441e-05 -0.0011791761 -0.00098150366 0.0024192841 -395.2739 0 2201600 -395.2739 -395.2739 -9.8950811e-05 -8.8437613e-05 -9.2285603e-05 -0.00011612922 -395.2739 0 2201700 -395.2739 -395.2739 5.9513519e-07 5.284465e-06 -4.351658e-06 8.5259859e-07 -395.2739 0 2201800 -395.2739 -395.2739 -6.5562593e-08 -5.1739902e-08 -1.3644333e-07 -8.5045471e-09 -395.2739 0 2201900 -395.2739 -395.2739 -4.5155996e-09 -1.168981e-08 5.1563389e-09 -7.0133277e-09 -395.2739 0 2202000 -395.2739 -395.2739 -2.5359951e-09 -2.9228616e-09 -4.3587987e-09 -3.2632495e-10 -395.2739 0 2202100 -395.2739 -395.2739 -4.9181864e-10 3.2282819e-10 -1.9965964e-09 1.9831226e-10 -395.2739 0 2202200 -395.2739 -395.2739 -1.1334271e-09 -1.6828912e-09 -1.1849835e-09 -5.324067e-10 -395.2739 0 2202258 -395.2739 -395.2739 -1.9720927e-10 7.8547437e-12 -7.2430183e-10 1.2481927e-10 -395.2739 0 Loop time of 1.76233 on 1 procs for 1461 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.273846484 -395.273902911 -395.273902911 Force two-norm initial, final = 0.159963 1.22259e-12 Force max component initial, final = 0.143169 8.68687e-13 Final line search alpha, max atom move = 1 8.68687e-13 Iterations, force evaluations = 1461 2922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5709 | 1.5709 | 1.5709 | 0.0 | 89.14 Neigh | 0.0065567 | 0.0065567 | 0.0065567 | 0.0 | 0.37 Comm | 0.052223 | 0.052223 | 0.052223 | 0.0 | 2.96 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.02 Modify | 0.0014076 | 0.0014076 | 0.0014076 | 0.0 | 0.08 Other | | 0.1309 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 2202258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2202258 -395.26489 -395.26489 70.119172 194.44261 -61.295723 77.210634 -395.26489 0 2202300 -395.26503 -395.26503 -11.018741 -13.189198 -6.6107611 -13.256264 -395.26503 0 2202400 -395.26504 -395.26504 -0.61052321 -1.133327 0.80861702 -1.5068596 -395.26504 0 2202500 -395.26504 -395.26504 -0.15965722 -0.42542475 -0.14789595 0.094349053 -395.26504 0 2202600 -395.26504 -395.26504 -0.0009107121 0.0031953102 -0.015897437 0.0099699906 -395.26504 0 2202700 -395.26504 -395.26504 0.0033477154 0.0043339187 0.0039211208 0.0017881066 -395.26504 0 2202800 -395.26504 -395.26504 0.0081648311 0.002284513 0.014119487 0.0080904929 -395.26504 0 2202900 -395.26504 -395.26504 0.0021387973 -0.0010312304 0.0077854778 -0.00033785551 -395.26504 0 2203000 -395.26504 -395.26504 3.1502763e-05 3.6073841e-05 2.8871622e-05 2.9562827e-05 -395.26504 0 2203100 -395.26504 -395.26504 5.6886802e-09 1.3261388e-08 -8.9065105e-09 1.2711163e-08 -395.26504 0 2203173 -395.26504 -395.26504 -9.1224482e-10 -8.5592502e-10 1.596534e-09 -3.4773435e-09 -395.26504 0 Loop time of 1.05118 on 1 procs for 915 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.264891654 -395.265040401 -395.265040401 Force two-norm initial, final = 0.26311 6.71593e-12 Force max component initial, final = 0.233168 4.17013e-12 Final line search alpha, max atom move = 1 4.17013e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93417 | 0.93417 | 0.93417 | 0.0 | 88.87 Neigh | 0.010226 | 0.010226 | 0.010226 | 0.0 | 0.97 Comm | 0.038425 | 0.038425 | 0.038425 | 0.0 | 3.66 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.08 Other | | 0.06737 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2203173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203173 -395.23868 -395.23868 202.62753 370.22978 -8.2156665 245.86847 -395.23868 0 2203200 -395.23954 -395.23954 58.983105 77.390043 69.660483 29.89879 -395.23954 0 2203300 -395.23962 -395.23962 -13.606437 -19.714466 -3.3889513 -17.715892 -395.23962 0 2203400 -395.23963 -395.23963 -0.71590328 -1.4710712 -0.1762696 -0.50036908 -395.23963 0 2203500 -395.23963 -395.23963 -0.049465032 -0.042840578 -0.050069431 -0.055485086 -395.23963 0 2203600 -395.23963 -395.23963 -0.026537039 -0.048127698 -0.015102956 -0.016380463 -395.23963 0 2203623 -395.23963 -395.23963 0.047081754 0.049602462 -0.033841858 0.12548466 -395.23963 0 Loop time of 0.911771 on 1 procs for 450 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.238680358 -395.239628856 -395.239628856 Force two-norm initial, final = 0.540038 0.000171996 Force max component initial, final = 0.444012 0.00015051 Final line search alpha, max atom move = 1 0.00015051 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74473 | 0.74473 | 0.74473 | 0.0 | 81.68 Neigh | 0.04457 | 0.04457 | 0.04457 | 0.0 | 4.89 Comm | 0.058674 | 0.058674 | 0.058674 | 0.0 | 6.44 Output | 0.012419 | 0.012419 | 0.012419 | 0.0 | 1.36 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.05 Other | | 0.0509 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2203623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203623 -395.19324 -395.19324 308.78851 494.1709 34.207647 397.98697 -395.19324 0 2203700 -395.19547 -395.19547 1.484172 20.042028 -4.5624038 -11.027108 -395.19547 0 2203800 -395.19551 -395.19551 -0.24458767 0.16856934 -0.52733574 -0.37499661 -395.19551 0 2203900 -395.19551 -395.19551 -1.4387634 -1.4292071 -0.9253761 -1.9617069 -395.19551 0 2204000 -395.19551 -395.19551 -0.32224333 -0.024680439 -0.20269188 -0.73935769 -395.19551 0 2204100 -395.19551 -395.19551 0.089158255 0.22504885 -0.049162151 0.091588068 -395.19551 0 2204200 -395.19551 -395.19551 0.073692748 -0.054548063 0.057229166 0.21839714 -395.19551 0 2204300 -395.19551 -395.19551 0.019970494 0.028928569 0.030669931 0.00031298281 -395.19551 0 2204367 -395.19551 -395.19551 0.047709905 0.11756455 0.039725168 -0.014160003 -395.19551 0 Loop time of 1.007 on 1 procs for 744 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.193244701 -395.195505968 -395.195505968 Force two-norm initial, final = 0.775096 0.000150805 Force max component initial, final = 0.592815 0.00014103 Final line search alpha, max atom move = 1 0.00014103 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84468 | 0.84468 | 0.84468 | 0.0 | 83.88 Neigh | 0.052899 | 0.052899 | 0.052899 | 0.0 | 5.25 Comm | 0.032606 | 0.032606 | 0.032606 | 0.0 | 3.24 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.02 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.07 Other | | 0.07591 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 Neighbor list builds = 60 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 : 2204367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2204367 -395.1313 -395.1313 322.27654 430.39519 60.588481 475.84595 -395.1313 0 2204400 -395.13449 -395.13449 -32.697114 -28.592481 -25.177164 -44.321699 -395.13449 0 2204500 -395.13468 -395.13468 1.5305973 4.8251336 -1.9114824 1.6781406 -395.13468 0 2204600 -395.13468 -395.13468 -1.1472142 -1.0102428 -1.0541665 -1.3772332 -395.13468 0 2204700 -395.13468 -395.13468 -3.0649265 -1.6678469 -2.4339736 -5.092959 -395.13468 0 2204800 -395.13468 -395.13468 0.055496822 0.16233386 0.099633999 -0.095477388 -395.13468 0 2204900 -395.13468 -395.13468 -0.018124732 -0.036795635 -0.026698372 0.0091198103 -395.13468 0 2205000 -395.13468 -395.13468 0.037441247 0.022990285 0.031136938 0.058196518 -395.13468 0 2205100 -395.13468 -395.13468 0.0004921848 -0.00026294027 0.00029002571 0.001449469 -395.13468 0 2205200 -395.13468 -395.13468 -6.9022542e-05 -0.00035876689 -0.00046394182 0.00061564108 -395.13468 0 2205300 -395.13468 -395.13468 7.3966339e-06 -2.2028649e-05 -1.1809485e-05 5.6028036e-05 -395.13468 0 2205400 -395.13468 -395.13468 1.1446552e-06 8.4678571e-07 9.0952241e-07 1.6776575e-06 -395.13468 0 2205500 -395.13468 -395.13468 -9.9786506e-10 2.966989e-09 6.1997395e-10 -6.5805581e-09 -395.13468 0 2205600 -395.13468 -395.13468 -3.1805945e-09 -4.8231573e-09 -4.4898613e-09 -2.2876503e-10 -395.13468 0 2205696 -395.13468 -395.13468 -1.0256383e-11 -9.6015241e-11 -2.4855326e-10 3.1379936e-10 -395.13468 0 Loop time of 2.16773 on 1 procs for 1329 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.131298694 -395.134682842 -395.134682842 Force two-norm initial, final = 0.792476 9.81018e-13 Force max component initial, final = 0.571075 3.76646e-13 Final line search alpha, max atom move = 1 3.76646e-13 Iterations, force evaluations = 1329 2658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9573 | 1.9573 | 1.9573 | 0.0 | 90.29 Neigh | 0.018659 | 0.018659 | 0.018659 | 0.0 | 0.86 Comm | 0.046196 | 0.046196 | 0.046196 | 0.0 | 2.13 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.01 Modify | 0.001353 | 0.001353 | 0.001353 | 0.0 | 0.06 Other | | 0.1439 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 2205696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205696 -395.06058 -395.06058 296.8395 253.29452 97.544036 539.67996 -395.06058 0 2205700 -395.06153 -395.06153 -121.1648 -310.77898 -493.55358 440.83817 -395.06153 0 2205800 -395.06591 -395.06591 -3.5389695 -4.7628632 -3.2761955 -2.5778499 -395.06591 0 2205900 -395.06592 -395.06592 -2.5771105 -4.4091753 -2.1962579 -1.1258983 -395.06592 0 2206000 -395.06592 -395.06592 -0.21201188 -0.69995484 0.58987617 -0.52595697 -395.06592 0 2206100 -395.06592 -395.06592 -0.13584498 -0.044686947 -0.076150547 -0.28669743 -395.06592 0 2206200 -395.06592 -395.06592 -0.54362383 -0.86333014 -0.83851363 0.070972269 -395.06592 0 2206300 -395.06592 -395.06592 -0.068974426 -0.073865634 -0.086024398 -0.047033246 -395.06592 0 2206400 -395.06592 -395.06592 0.011744037 -0.00016624487 0.027644427 0.0077539293 -395.06592 0 2206500 -395.06592 -395.06592 0.0046695034 0.0094389315 -0.0030587072 0.0076282858 -395.06592 0 2206600 -395.06592 -395.06592 0.00073595131 0.00059618335 0.00089493465 0.00071673592 -395.06592 0 2206700 -395.06592 -395.06592 0.0006586873 0.00029765527 0.0014528392 0.00022556743 -395.06592 0 2206800 -395.06592 -395.06592 1.6494326e-06 -0.00020401095 9.903364e-05 0.0001099256 -395.06592 0 2206900 -395.06592 -395.06592 -8.3267635e-07 -1.4289023e-07 -1.355542e-06 -9.9959687e-07 -395.06592 0 2207000 -395.06592 -395.06592 3.4548976e-09 2.0015255e-08 -6.7209523e-10 -8.9784666e-09 -395.06592 0 2207068 -395.06592 -395.06592 -7.9979212e-10 -1.8278123e-09 -6.4591719e-10 7.435312e-11 -395.06592 0 Loop time of 1.80779 on 1 procs for 1372 steps with 116 atoms 81.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.060579645 -395.065923282 -395.065923282 Force two-norm initial, final = 0.752945 3.2378e-12 Force max component initial, final = 0.647982 2.19571e-12 Final line search alpha, max atom move = 1 2.19571e-12 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5203 | 1.5203 | 1.5203 | 0.0 | 84.10 Neigh | 0.084455 | 0.084455 | 0.084455 | 0.0 | 4.67 Comm | 0.040697 | 0.040697 | 0.040697 | 0.0 | 2.25 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.02 Modify | 0.0014765 | 0.0014765 | 0.0014765 | 0.0 | 0.08 Other | | 0.1606 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 125 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 : 2207068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207068 -394.99393 -394.99393 239.13141 35.55676 134.10166 547.73582 -394.99393 0 2207100 -394.99988 -394.99988 139.82269 97.741571 183.14085 138.58565 -394.99988 0 2207200 -395.00034 -395.00034 5.0941875 12.425306 -1.7766152 4.6338715 -395.00034 0 2207300 -395.00037 -395.00037 -0.19335547 -0.10973761 -0.2814254 -0.18890339 -395.00037 0 2207400 -395.00037 -395.00037 -0.039963666 -0.062410545 -0.18961003 0.13212958 -395.00037 0 2207500 -395.00037 -395.00037 -0.23154862 -0.31557016 -0.38639447 0.0073187546 -395.00037 0 2207600 -395.00037 -395.00037 -0.33418445 -0.33400804 -0.32930744 -0.33923786 -395.00037 0 2207700 -395.00037 -395.00037 -0.021560564 0.022521177 0.01865065 -0.10585352 -395.00037 0 2207800 -395.00037 -395.00037 0.0054001741 0.0047865461 0.0021987119 0.0092152641 -395.00037 0 2207900 -395.00037 -395.00037 0.0071450082 0.0031475597 0.0079838977 0.010303567 -395.00037 0 2208000 -395.00037 -395.00037 0.00038099746 0.0010758161 0.00078106213 -0.00071388589 -395.00037 0 2208100 -395.00037 -395.00037 2.854105e-05 -7.9296748e-06 -1.6356619e-05 0.00010990944 -395.00037 0 2208200 -395.00037 -395.00037 -5.8060725e-07 -7.3877646e-07 -4.2525387e-07 -5.7779143e-07 -395.00037 0 2208300 -395.00037 -395.00037 1.2486982e-08 5.5853533e-09 1.7759823e-08 1.4115769e-08 -395.00037 0 2208400 -395.00037 -395.00037 -6.3898927e-10 -2.2708797e-09 1.0010536e-09 -6.4714171e-10 -395.00037 0 2208431 -395.00037 -395.00037 -2.1374697e-10 -5.5231879e-10 5.4514668e-10 -6.340688e-10 -395.00037 0 Loop time of 2.42003 on 1 procs for 1363 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.993930262 -395.000367823 -395.000367823 Force two-norm initial, final = 0.711803 1.34973e-12 Force max component initial, final = 0.658014 7.6163e-13 Final line search alpha, max atom move = 1 7.6163e-13 Iterations, force evaluations = 1363 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0873 | 2.0873 | 2.0873 | 0.0 | 86.25 Neigh | 0.05667 | 0.05667 | 0.05667 | 0.0 | 2.34 Comm | 0.089602 | 0.089602 | 0.089602 | 0.0 | 3.70 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.06 Other | | 0.1847 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 2208431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2208431 -394.93424 -394.93424 95.185495 -198.55172 115.54288 368.56532 -394.93424 0 2208500 -394.93763 -394.93763 -4.7060183 2.3317074 -5.648495 -10.801267 -394.93763 0 2208600 -394.93769 -394.93769 0.32113164 0.056840185 -0.60480077 1.5113555 -394.93769 0 2208700 -394.93769 -394.93769 0.59259777 1.1100123 0.69017573 -0.02239469 -394.93769 0 2208800 -394.9377 -394.9377 -0.58438755 -0.90932944 -0.50227495 -0.34155828 -394.9377 0 2208900 -394.9377 -394.9377 0.66552746 0.70980408 1.3158042 -0.029025869 -394.9377 0 2209000 -394.9377 -394.9377 0.22642691 0.51977302 0.1052561 0.054251626 -394.9377 0 2209100 -394.9377 -394.9377 0.15135062 0.36328403 -0.050938483 0.1417063 -394.9377 0 2209200 -394.9377 -394.9377 0.56735208 0.86154107 0.72604395 0.11447122 -394.9377 0 2209300 -394.9377 -394.9377 0.10460463 0.095124191 0.056777961 0.16191172 -394.9377 0 2209400 -394.9377 -394.9377 0.067656421 0.048642787 0.11903328 0.035293199 -394.9377 0 2209500 -394.9377 -394.9377 -0.17581834 -0.30721824 -0.21879368 -0.0014430999 -394.9377 0 2209600 -394.9377 -394.9377 -0.11110904 -0.14795237 -0.088248172 -0.097126588 -394.9377 0 2209700 -394.9377 -394.9377 0.015618261 0.059561093 -0.058800799 0.046094487 -394.9377 0 2209800 -394.9377 -394.9377 0.018950583 0.015779248 0.027514789 0.013557712 -394.9377 0 2209900 -394.9377 -394.9377 -0.0085766936 -0.0062710606 -0.0036105117 -0.015848509 -394.9377 0 2210000 -394.9377 -394.9377 -0.00049385407 -0.00042057063 0.00014036263 -0.0012013542 -394.9377 0 2210100 -394.9377 -394.9377 -0.013050358 -0.012003335 -0.008573978 -0.018573761 -394.9377 0 2210200 -394.9377 -394.9377 7.2344311e-05 -0.00026653527 -0.00012931121 0.00061287941 -394.9377 0 2210300 -394.9377 -394.9377 1.5702802e-06 -5.0686852e-06 -4.2961857e-06 1.4075712e-05 -394.9377 0 2210400 -394.9377 -394.9377 -6.022105e-09 2.8393978e-08 -1.408515e-08 -3.2375143e-08 -394.9377 0 2210500 -394.9377 -394.9377 -4.056619e-09 -2.0224298e-09 -7.8131822e-09 -2.3342451e-09 -394.9377 0 2210578 -394.9377 -394.9377 -3.6940104e-09 -4.7628839e-09 -1.7758145e-09 -4.5433327e-09 -394.9377 0 Loop time of 3.98046 on 1 procs for 2147 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.934239323 -394.937695799 -394.937695799 Force two-norm initial, final = 0.547611 9.85137e-12 Force max component initial, final = 0.443006 5.7289e-12 Final line search alpha, max atom move = 1 5.7289e-12 Iterations, force evaluations = 2147 4294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4063 | 3.4063 | 3.4063 | 0.0 | 85.58 Neigh | 0.058176 | 0.058176 | 0.058176 | 0.0 | 1.46 Comm | 0.15048 | 0.15048 | 0.15048 | 0.0 | 3.78 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.01 Modify | 0.0024178 | 0.0024178 | 0.0024178 | 0.0 | 0.06 Other | | 0.3626 | | | 9.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2210578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210578 -394.87296 -394.87296 49.762541 -236.03183 95.64792 289.67154 -394.87296 0 2210600 -394.87529 -394.87529 -27.74773 -5.906615 -2.7548599 -74.581714 -394.87529 0 2210700 -394.87548 -394.87548 -0.52575305 -0.42075105 -0.31695801 -0.83955011 -394.87548 0 2210800 -394.87549 -394.87549 0.38194124 -0.21689667 0.75551587 0.60720451 -394.87549 0 2210900 -394.87549 -394.87549 0.19576824 0.28356045 0.25646744 0.047276815 -394.87549 0 2211000 -394.87549 -394.87549 -0.055986994 -0.047632326 -0.075608021 -0.044720635 -394.87549 0 2211056 -394.87549 -394.87549 -0.0015486335 0.002039398 0.0028130906 -0.0094983889 -394.87549 0 Loop time of 0.727723 on 1 procs for 478 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.87296495 -394.875487231 -394.875487231 Force two-norm initial, final = 0.486092 1.72769e-05 Force max component initial, final = 0.348261 1.14174e-05 Final line search alpha, max atom move = 1 1.14174e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6152 | 0.6152 | 0.6152 | 0.0 | 84.54 Neigh | 0.041973 | 0.041973 | 0.041973 | 0.0 | 5.77 Comm | 0.015759 | 0.015759 | 0.015759 | 0.0 | 2.17 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.08 Other | | 0.05414 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15666 ave 15666 max 15666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15666 Ave neighs/atom = 135.052 Neighbor list builds = 92 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 : 2211056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2211056 -394.81524 -394.81524 92.063047 -127.27423 86.574497 316.88887 -394.81524 0 2211100 -394.81796 -394.81796 -15.652049 -8.1417718 2.6334529 -41.447829 -394.81796 0 2211200 -394.81808 -394.81808 -0.64039009 -4.9532857 -1.1307549 4.1628703 -394.81808 0 2211300 -394.81808 -394.81808 0.0093993391 0.30195872 -0.05953182 -0.21422888 -394.81808 0 2211400 -394.81808 -394.81808 -0.085872912 -0.16017015 -0.055929292 -0.04151929 -394.81808 0 2211500 -394.81808 -394.81808 0.010812122 -0.032989424 0.026651521 0.038774268 -394.81808 0 2211600 -394.81808 -394.81808 -0.0050973713 -0.0095391544 -0.00028579468 -0.0054671649 -394.81808 0 2211700 -394.81808 -394.81808 -0.017855577 -0.010894511 -0.0231662 -0.01950602 -394.81808 0 2211800 -394.81808 -394.81808 -0.0204266 -0.025791521 -0.0051388238 -0.030349455 -394.81808 0 2211900 -394.81808 -394.81808 -0.0028011352 -0.001942172 -0.0045662759 -0.0018949576 -394.81808 0 2211921 -394.81808 -394.81808 -1.3489009e-06 -1.4428099e-06 9.7397954e-05 -0.00010000185 -394.81808 0 Loop time of 1.17284 on 1 procs for 865 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.815240487 -394.818082202 -394.818082202 Force two-norm initial, final = 0.451068 3.40863e-07 Force max component initial, final = 0.381051 1.20238e-07 Final line search alpha, max atom move = 1 1.20238e-07 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97713 | 0.97713 | 0.97713 | 0.0 | 83.31 Neigh | 0.073463 | 0.073463 | 0.073463 | 0.0 | 6.26 Comm | 0.040072 | 0.040072 | 0.040072 | 0.0 | 3.42 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.02 Modify | 0.00092769 | 0.00092769 | 0.00092769 | 0.0 | 0.08 Other | | 0.08103 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 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 : 2211921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2211921 -394.76641 -394.76641 128.37234 -44.163593 78.926697 350.35391 -394.76641 0 2212000 -394.76946 -394.76946 -3.3117871 -9.3055817 3.0990781 -3.7288576 -394.76946 0 2212100 -394.7695 -394.7695 -0.082523758 -0.025129615 -0.15915301 -0.063288649 -394.7695 0 2212200 -394.7695 -394.7695 -0.12058238 -0.27334619 -0.023905419 -0.064495527 -394.7695 0 2212300 -394.7695 -394.7695 -0.064854722 -0.33144507 -0.12753356 0.26441447 -394.7695 0 2212400 -394.7695 -394.7695 -0.10984022 0.0078896919 -0.21224065 -0.12516968 -394.7695 0 2212500 -394.7695 -394.7695 -0.0065738875 -0.019417038 -0.009028109 0.0087234846 -394.7695 0 2212600 -394.7695 -394.7695 -0.044412178 -0.055440055 -0.030649922 -0.047146559 -394.7695 0 2212624 -394.7695 -394.7695 -0.0086747566 -0.090019951 0.071346603 -0.0073509219 -394.7695 0 Loop time of 1.193 on 1 procs for 703 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.766407092 -394.769499857 -394.769499857 Force two-norm initial, final = 0.463379 0.000141812 Force max component initial, final = 0.421397 0.000108323 Final line search alpha, max atom move = 1 0.000108323 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0086 | 1.0086 | 1.0086 | 0.0 | 84.55 Neigh | 0.034768 | 0.034768 | 0.034768 | 0.0 | 2.91 Comm | 0.048392 | 0.048392 | 0.048392 | 0.0 | 4.06 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.06 Other | | 0.1003 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 71 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 : 2212624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2212624 -394.72848 -394.72848 149.97404 8.8575835 65.760016 375.30451 -394.72848 0 2212700 -394.73149 -394.73149 18.742568 2.1640058 32.088411 21.975286 -394.73149 0 2212800 -394.73151 -394.73151 -0.54999407 -0.13864599 -1.3575306 -0.1538056 -394.73151 0 2212900 -394.73151 -394.73151 -0.71989991 -0.59161537 -1.4010002 -0.16708417 -394.73151 0 2213000 -394.73151 -394.73151 -0.43635655 -0.23101293 -0.82957578 -0.24848096 -394.73151 0 2213100 -394.73151 -394.73151 -0.071374785 -0.19335512 0.044364022 -0.065133261 -394.73151 0 2213200 -394.73151 -394.73151 0.0124843 0.0069639576 0.014982151 0.015506791 -394.73151 0 2213300 -394.73151 -394.73151 0.033604812 0.040289063 -0.01301141 0.073536784 -394.73151 0 2213400 -394.73151 -394.73151 0.00032804362 0.00085578792 -0.00024613654 0.00037447947 -394.73151 0 2213500 -394.73151 -394.73151 0.00053721471 0.00093860117 0.00010866383 0.00056437914 -394.73151 0 2213600 -394.73151 -394.73151 4.4574954e-05 6.2805579e-05 3.2532351e-05 3.8386931e-05 -394.73151 0 2213700 -394.73151 -394.73151 -8.3773509e-07 5.2318254e-06 -5.7835478e-06 -1.9614829e-06 -394.73151 0 2213780 -394.73151 -394.73151 2.5778561e-09 1.1177389e-08 9.2327109e-10 -4.3670916e-09 -394.73151 0 Loop time of 1.26115 on 1 procs for 1156 steps with 116 atoms 88.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.728479122 -394.73151114 -394.73151114 Force two-norm initial, final = 0.483556 1.5783e-11 Force max component initial, final = 0.451542 1.34536e-11 Final line search alpha, max atom move = 1 1.34536e-11 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0984 | 1.0984 | 1.0984 | 0.0 | 87.10 Neigh | 0.032909 | 0.032909 | 0.032909 | 0.0 | 2.61 Comm | 0.029277 | 0.029277 | 0.029277 | 0.0 | 2.32 Output | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.02 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.09 Other | | 0.09918 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 Neighbor list builds = 84 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 : 2213780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2213780 -394.70161 -394.70161 155.89172 40.114392 44.5635 382.99727 -394.70161 0 2213800 -394.70386 -394.70386 8.6530462 35.145024 8.2740999 -17.459985 -394.70386 0 2213900 -394.70421 -394.70421 -9.6124351 -14.298569 -3.1124405 -11.426296 -394.70421 0 2214000 -394.70422 -394.70422 0.38237499 0.4311047 0.3760082 0.34001209 -394.70422 0 2214100 -394.70422 -394.70422 0.0014810297 0.081756446 0.067993241 -0.1453066 -394.70422 0 2214200 -394.70422 -394.70422 0.052176182 0.15575749 -0.087547513 0.08831857 -394.70422 0 2214300 -394.70422 -394.70422 0.015028047 0.020806143 0.00074872095 0.023529277 -394.70422 0 2214400 -394.70422 -394.70422 0.015787159 0.00076375675 0.041207086 0.0053906336 -394.70422 0 2214500 -394.70422 -394.70422 -0.0014431776 -0.0010182796 -0.003059005 -0.0002522482 -394.70422 0 2214600 -394.70422 -394.70422 -0.00045273342 -0.00049582504 -0.00041288282 -0.00044949241 -394.70422 0 2214700 -394.70422 -394.70422 -5.9647214e-07 -1.4664024e-06 -8.2108083e-07 4.980668e-07 -394.70422 0 2214711 -394.70422 -394.70422 2.3553325e-07 1.3742043e-06 1.1162838e-06 -1.7838884e-06 -394.70422 0 Loop time of 1.50361 on 1 procs for 931 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.701612107 -394.704216052 -394.704216052 Force two-norm initial, final = 0.48636 9.64303e-09 Force max component initial, final = 0.46095 2.57966e-09 Final line search alpha, max atom move = 1 2.57966e-09 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2788 | 1.2788 | 1.2788 | 0.0 | 85.05 Neigh | 0.045859 | 0.045859 | 0.045859 | 0.0 | 3.05 Comm | 0.026884 | 0.026884 | 0.026884 | 0.0 | 1.79 Output | 0.012442 | 0.012442 | 0.012442 | 0.0 | 0.83 Modify | 0.0010571 | 0.0010571 | 0.0010571 | 0.0 | 0.07 Other | | 0.1385 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2214711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2214711 -394.68457 -394.68457 141.81264 49.693788 17.422548 358.32158 -394.68457 0 2214800 -394.68642 -394.68642 14.628572 41.611947 -5.9407627 8.2145326 -394.68642 0 2214900 -394.68645 -394.68645 0.67378422 0.54750219 1.2210645 0.25278593 -394.68645 0 2215000 -394.68645 -394.68645 0.06992158 0.012062791 0.27468546 -0.076983513 -394.68645 0 2215100 -394.68645 -394.68645 0.077967776 0.074089901 0.048820092 0.11099334 -394.68645 0 2215200 -394.68645 -394.68645 0.12005745 -0.026314165 0.11696704 0.26951947 -394.68645 0 2215300 -394.68645 -394.68645 0.034992287 0.042284001 0.03929306 0.023399799 -394.68645 0 2215400 -394.68645 -394.68645 0.054432454 0.06347192 0.083407562 0.01641788 -394.68645 0 2215500 -394.68645 -394.68645 0.14922443 0.0098365834 0.28257088 0.15526584 -394.68645 0 2215600 -394.68645 -394.68645 0.055654062 0.099440259 0.023492636 0.04402929 -394.68645 0 2215700 -394.68645 -394.68645 0.014370815 0.030505512 0.00063155178 0.01197538 -394.68645 0 2215800 -394.68645 -394.68645 -0.0086309023 -0.013964647 -0.005300982 -0.0066270775 -394.68645 0 2215900 -394.68645 -394.68645 -0.0044411991 -0.0083717683 -0.0025451989 -0.00240663 -394.68645 0 2216000 -394.68645 -394.68645 -0.0030465299 -0.0024899087 -0.0040509141 -0.0025987668 -394.68645 0 2216100 -394.68645 -394.68645 -0.00022855669 -0.00048963911 0.00024880015 -0.00044483111 -394.68645 0 2216200 -394.68645 -394.68645 1.7408235e-06 1.8421842e-06 7.2588109e-07 2.6544053e-06 -394.68645 0 2216300 -394.68645 -394.68645 1.4505015e-08 -1.1708503e-08 4.6348282e-08 8.8752652e-09 -394.68645 0 2216316 -394.68645 -394.68645 1.4110038e-08 4.6892074e-08 -3.234939e-08 2.7787431e-08 -394.68645 0 Loop time of 3.01791 on 1 procs for 1605 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.684573158 -394.686448054 -394.686448054 Force two-norm initial, final = 0.450243 7.68899e-11 Force max component initial, final = 0.431392 5.64711e-11 Final line search alpha, max atom move = 1 5.64711e-11 Iterations, force evaluations = 1605 3210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6318 | 2.6318 | 2.6318 | 0.0 | 87.20 Neigh | 0.050247 | 0.050247 | 0.050247 | 0.0 | 1.66 Comm | 0.099726 | 0.099726 | 0.099726 | 0.0 | 3.30 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.01 Modify | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.06 Other | | 0.2341 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 Neighbor list builds = 80 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 : 2216316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2216316 -394.67502 -394.67502 100.07962 30.858746 -11.640045 281.02016 -394.67502 0 2216400 -394.67602 -394.67602 8.0190679 7.2073258 4.6066864 12.243192 -394.67602 0 2216500 -394.67603 -394.67603 -0.28033265 -0.11879506 -0.6280123 -0.094190586 -394.67603 0 2216600 -394.67604 -394.67604 0.30002492 -0.05480166 0.50849001 0.4463864 -394.67604 0 2216700 -394.67604 -394.67604 0.0023544714 -0.0095724581 0.028624467 -0.011988595 -394.67604 0 2216800 -394.67604 -394.67604 9.5056804e-05 0.0382873 -0.011395614 -0.026606516 -394.67604 0 2216900 -394.67604 -394.67604 -0.0095730822 -0.0079188922 -0.010121134 -0.010679221 -394.67604 0 2217000 -394.67604 -394.67604 -0.011574468 -0.017283747 3.8607426e-05 -0.017478266 -394.67604 0 2217100 -394.67604 -394.67604 -0.00017836176 -0.00017605331 -0.00018598257 -0.00017304942 -394.67604 0 2217200 -394.67604 -394.67604 6.7500153e-07 5.846568e-07 2.0704677e-07 1.233301e-06 -394.67604 0 2217300 -394.67604 -394.67604 7.3915374e-09 -2.3931952e-08 1.535137e-08 3.0755194e-08 -394.67604 0 2217400 -394.67604 -394.67604 -1.0353234e-09 -1.3587075e-08 -3.449584e-08 4.4976944e-08 -394.67604 0 2217440 -394.67604 -394.67604 2.0124671e-09 2.8371236e-09 -1.5714754e-09 4.7717529e-09 -394.67604 0 Loop time of 2.3561 on 1 procs for 1124 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.675021961 -394.676035198 -394.676035198 Force two-norm initial, final = 0.350132 8.26881e-12 Force max component initial, final = 0.338422 5.74599e-12 Final line search alpha, max atom move = 1 5.74599e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0809 | 2.0809 | 2.0809 | 0.0 | 88.32 Neigh | 0.06761 | 0.06761 | 0.06761 | 0.0 | 2.87 Comm | 0.039522 | 0.039522 | 0.039522 | 0.0 | 1.68 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0012324 | 0.0012324 | 0.0012324 | 0.0 | 0.05 Other | | 0.1665 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15610 ave 15610 max 15610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15610 Ave neighs/atom = 134.569 Neighbor list builds = 72 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 : 2217440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2217440 -394.67027 -394.67027 48.239247 5.3695243 -33.373989 172.7222 -394.67027 0 2217500 -394.67062 -394.67062 -0.60331549 -2.352773 -1.1664066 1.7092332 -394.67062 0 2217600 -394.67063 -394.67063 -0.21757933 -0.39369904 -0.52014496 0.26110602 -394.67063 0 2217700 -394.67063 -394.67063 -0.03837716 -0.24633605 0.04585519 0.085349379 -394.67063 0 2217800 -394.67063 -394.67063 0.06551682 0.059227713 0.18845439 -0.051131642 -394.67063 0 2217900 -394.67063 -394.67063 0.21599153 0.14562488 0.24664266 0.25570707 -394.67063 0 2218000 -394.67063 -394.67063 0.0043470579 0.0080947265 -0.004948712 0.0098951593 -394.67063 0 2218100 -394.67063 -394.67063 0.0023809271 0.0052060915 0.00015115879 0.001785531 -394.67063 0 2218200 -394.67063 -394.67063 -0.0029427961 -0.0051798231 0.0017216684 -0.0053702335 -394.67063 0 2218300 -394.67063 -394.67063 -0.00017132494 -0.00016266046 -7.4398499e-05 -0.00027691585 -394.67063 0 2218400 -394.67063 -394.67063 -8.9039446e-06 -1.9294428e-05 -8.173212e-06 7.5580606e-07 -394.67063 0 2218492 -394.67063 -394.67063 -5.2339181e-07 -2.9152351e-07 1.8950513e-06 -3.1737033e-06 -394.67063 0 Loop time of 1.52155 on 1 procs for 1052 steps with 116 atoms 68.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.670268884 -394.670633499 -394.670633499 Force two-norm initial, final = 0.217309 1.25165e-08 Force max component initial, final = 0.208043 3.82241e-09 Final line search alpha, max atom move = 1 3.82241e-09 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2848 | 1.2848 | 1.2848 | 0.0 | 84.44 Neigh | 0.037303 | 0.037303 | 0.037303 | 0.0 | 2.45 Comm | 0.040449 | 0.040449 | 0.040449 | 0.0 | 2.66 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.07 Other | | 0.1578 | | | 10.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 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 : 2218492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2218492 -394.66857 -394.66857 14.729029 12.138711 -37.984429 70.032804 -394.66857 0 2218500 -394.66861 -394.66861 -10.905678 -13.992481 -11.185247 -7.5393053 -394.66861 0 2218600 -394.66863 -394.66863 -1.0854961 -2.9593303 0.69597837 -0.99313652 -394.66863 0 2218700 -394.66864 -394.66864 0.27285906 0.39087936 0.4239328 0.003765023 -394.66864 0 2218800 -394.66864 -394.66864 0.00087855334 -0.003547484 0.00256155 0.003621594 -394.66864 0 2218900 -394.66864 -394.66864 -0.024171206 0.0011026831 -0.05374071 -0.019875591 -394.66864 0 2219000 -394.66864 -394.66864 -0.0027428519 -0.0060657086 0.00028166521 -0.0024445124 -394.66864 0 2219100 -394.66864 -394.66864 -0.0014479784 -0.0028854981 -5.8036599e-05 -0.0014004004 -394.66864 0 2219180 -394.66864 -394.66864 -0.00022168805 -0.00037420122 -5.6425407e-05 -0.00023443752 -394.66864 0 Loop time of 0.656835 on 1 procs for 688 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 = -394.668569184 -394.668635572 -394.668635572 Force two-norm initial, final = 0.0991053 6.98097e-07 Force max component initial, final = 0.0843623 4.50772e-07 Final line search alpha, max atom move = 1 4.50772e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5771 | 0.5771 | 0.5771 | 0.0 | 87.86 Neigh | 0.013556 | 0.013556 | 0.013556 | 0.0 | 2.06 Comm | 0.016845 | 0.016845 | 0.016845 | 0.0 | 2.56 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00061584 | 0.00061584 | 0.00061584 | 0.0 | 0.09 Other | | 0.04856 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 Neighbor list builds = 30 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 : 2219180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2219180 -394.66941 -394.66941 -5.0712235 42.184846 -31.086758 -26.311758 -394.66941 0 2219200 -394.66943 -394.66943 -0.55530558 -0.84977687 -2.8222396 2.0060997 -394.66943 0 2219300 -394.66943 -394.66943 -0.14392848 -0.27661789 -0.16430271 0.0091351544 -394.66943 0 2219400 -394.66943 -394.66943 0.1211318 0.34177591 0.17828301 -0.15666352 -394.66943 0 2219500 -394.66943 -394.66943 -0.06674949 -0.018040732 -0.043598516 -0.13860922 -394.66943 0 2219600 -394.66943 -394.66943 -0.00039567892 0.00027641301 -0.0014073767 -5.6073054e-05 -394.66943 0 2219700 -394.66943 -394.66943 -4.5133346e-05 -5.4612818e-05 -2.7859993e-05 -5.2927226e-05 -394.66943 0 2219800 -394.66943 -394.66943 -9.7735012e-07 -6.9774713e-06 2.6216665e-06 1.4237544e-06 -394.66943 0 2219900 -394.66943 -394.66943 -1.0734046e-07 -1.0331659e-07 -7.0007028e-08 -1.4869777e-07 -394.66943 0 2219901 -394.66943 -394.66943 2.3593137e-08 -2.2858375e-09 -2.7896198e-08 1.0096145e-07 -394.66943 0 Loop time of 0.69489 on 1 procs for 721 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 = -394.669408436 -394.669429188 -394.669429188 Force two-norm initial, final = 0.0713357 1.86126e-10 Force max component initial, final = 0.0508179 1.21625e-10 Final line search alpha, max atom move = 1 1.21625e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61858 | 0.61858 | 0.61858 | 0.0 | 89.02 Neigh | 0.0010052 | 0.0010052 | 0.0010052 | 0.0 | 0.14 Comm | 0.017525 | 0.017525 | 0.017525 | 0.0 | 2.52 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.03 Modify | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.10 Other | | 0.05689 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 2219901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2219901 -394.67335 -394.67335 -31.428978 60.957204 -27.396417 -127.84772 -394.67335 0 2220000 -394.67356 -394.67356 1.3306898 1.2754011 1.2525645 1.4641037 -394.67356 0 2220100 -394.67356 -394.67356 -0.071847561 -0.042248594 -0.23672878 0.063434693 -394.67356 0 2220200 -394.67356 -394.67356 0.042877753 0.0800249 0.077200303 -0.028591945 -394.67356 0 2220300 -394.67356 -394.67356 -0.022067293 -4.9636418e-05 -0.039099254 -0.02705299 -394.67356 0 2220400 -394.67356 -394.67356 -0.0016617711 -0.0020229136 -0.00213917 -0.00082322982 -394.67356 0 2220500 -394.67356 -394.67356 -4.2618098e-05 -0.00012453638 -6.2938963e-05 5.9621047e-05 -394.67356 0 2220600 -394.67356 -394.67356 -1.5086984e-08 -2.3538094e-08 -1.5373942e-08 -6.3489169e-09 -394.67356 0 2220700 -394.67356 -394.67356 4.1719e-09 2.6639349e-11 8.084002e-09 4.4050587e-09 -394.67356 0 2220800 -394.67356 -394.67356 -3.730998e-10 -1.0722263e-09 8.4702659e-10 -8.9409968e-10 -394.67356 0 2220836 -394.67356 -394.67356 -2.6356775e-10 -6.5125289e-10 7.2693656e-10 -8.6638693e-10 -394.67356 0 Loop time of 1.18896 on 1 procs for 935 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.67335147 -394.673558093 -394.673558093 Force two-norm initial, final = 0.176983 2.37868e-12 Force max component initial, final = 0.15401 1.04376e-12 Final line search alpha, max atom move = 1 1.04376e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0493 | 1.0493 | 1.0493 | 0.0 | 88.25 Neigh | 0.020605 | 0.020605 | 0.020605 | 0.0 | 1.73 Comm | 0.024217 | 0.024217 | 0.024217 | 0.0 | 2.04 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.02 Modify | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.08 Other | | 0.09377 | | | 7.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15602 ave 15602 max 15602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15602 Ave neighs/atom = 134.5 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 : 2220836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2220836 -394.68194 -394.68194 -80.249825 41.152764 -38.707982 -243.19426 -394.68194 0 2220900 -394.68265 -394.68265 -26.430578 -13.712232 -22.210612 -43.368889 -394.68265 0 2221000 -394.68268 -394.68268 -2.2388934 -2.7949932 -2.4710382 -1.450649 -394.68268 0 2221100 -394.68268 -394.68268 -0.4228945 -0.40272466 -0.42168363 -0.4442752 -394.68268 0 2221200 -394.68268 -394.68268 0.039816646 0.049860354 0.0048194875 0.064770098 -394.68268 0 2221300 -394.68268 -394.68268 -0.0047143405 -0.0053268216 -0.0047101555 -0.0041060445 -394.68268 0 2221307 -394.68268 -394.68268 0.0019920923 0.013323573 -0.0085004128 0.0011531169 -394.68268 0 Loop time of 0.582221 on 1 procs for 471 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.681941211 -394.682681713 -394.682681713 Force two-norm initial, final = 0.307193 1.95482e-05 Force max component initial, final = 0.29294 1.60446e-05 Final line search alpha, max atom move = 1 1.60446e-05 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48776 | 0.48776 | 0.48776 | 0.0 | 83.78 Neigh | 0.028234 | 0.028234 | 0.028234 | 0.0 | 4.85 Comm | 0.013715 | 0.013715 | 0.013715 | 0.0 | 2.36 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.08 Other | | 0.05197 | | | 8.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15617 ave 15617 max 15617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15617 Ave neighs/atom = 134.629 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 : 2221307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2221307 -394.6979 -394.6979 -143.58974 -2.3010479 -62.039171 -366.42901 -394.6979 0 2221400 -394.69962 -394.69962 2.0317201 -0.63636922 -4.3963951 11.127925 -394.69962 0 2221500 -394.69965 -394.69965 -0.64551419 -2.4516413 -0.27451971 0.78961848 -394.69965 0 2221600 -394.69965 -394.69965 0.55615228 0.18623639 0.85819945 0.62402101 -394.69965 0 2221700 -394.69965 -394.69965 0.33573451 0.68436102 0.43712398 -0.11428148 -394.69965 0 2221800 -394.69965 -394.69965 -0.13240893 -0.16419421 -0.048140309 -0.18489226 -394.69965 0 2221900 -394.69965 -394.69965 -0.0091001687 0.0014785993 -0.0064041249 -0.02237498 -394.69965 0 2222000 -394.69965 -394.69965 -0.014746772 -0.002686463 -0.017096687 -0.024457166 -394.69965 0 2222100 -394.69965 -394.69965 0.010534585 0.025789888 0.015245145 -0.0094312792 -394.69965 0 2222200 -394.69965 -394.69965 0.0087263579 0.0065799826 -0.0055596285 0.02515872 -394.69965 0 2222300 -394.69965 -394.69965 0.0054567514 0.00028998403 -0.00026227591 0.016342546 -394.69965 0 2222400 -394.69965 -394.69965 0.0094997664 0.0036943724 0.011971327 0.0128336 -394.69965 0 2222500 -394.69965 -394.69965 3.8100916e-06 -3.1629752e-05 2.7523719e-05 1.5536308e-05 -394.69965 0 2222557 -394.69965 -394.69965 -1.9745113e-07 -8.3088625e-07 -1.1662068e-06 1.4047397e-06 -394.69965 0 Loop time of 1.84033 on 1 procs for 1250 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.697898657 -394.699647101 -394.699647101 Force two-norm initial, final = 0.457528 3.18936e-09 Force max component initial, final = 0.441311 1.69196e-09 Final line search alpha, max atom move = 1 1.69196e-09 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6652 | 1.6652 | 1.6652 | 0.0 | 90.48 Neigh | 0.022768 | 0.022768 | 0.022768 | 0.0 | 1.24 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 2.09 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.01 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.07 Other | | 0.1125 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15625 ave 15625 max 15625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15625 Ave neighs/atom = 134.698 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 : 2222557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2222557 -394.7253 -394.7253 -200.33541 -38.612764 -86.363798 -476.02968 -394.7253 0 2222600 -394.72813 -394.72813 -6.3761864 -11.299753 -3.8533702 -3.9754358 -394.72813 0 2222700 -394.72836 -394.72836 -11.409523 -14.470811 5.8718109 -25.629569 -394.72836 0 2222800 -394.72836 -394.72836 -0.27190975 -1.3355464 -1.3818926 1.9017097 -394.72836 0 2222900 -394.72837 -394.72837 -0.9091512 -0.82188297 -0.8693857 -1.0361849 -394.72837 0 2223000 -394.72837 -394.72837 -0.14264843 0.083510089 -0.37323045 -0.13822494 -394.72837 0 2223100 -394.72837 -394.72837 -0.0099759807 -0.012251936 -0.016487887 -0.0011881196 -394.72837 0 2223200 -394.72837 -394.72837 -0.017062806 -0.030093182 -0.028662682 0.0075674471 -394.72837 0 2223300 -394.72837 -394.72837 0.00070491865 -0.00057411483 0.0032350618 -0.00054619097 -394.72837 0 2223400 -394.72837 -394.72837 0.00014469802 0.000139105 0.00013589809 0.00015909098 -394.72837 0 2223500 -394.72837 -394.72837 2.8542689e-06 1.0313185e-05 -6.6535651e-07 -1.085022e-06 -394.72837 0 2223600 -394.72837 -394.72837 6.1009477e-08 8.1175154e-08 3.1296313e-08 7.0556963e-08 -394.72837 0 2223606 -394.72837 -394.72837 4.0451886e-07 6.1746926e-07 1.1414105e-07 4.8194629e-07 -394.72837 0 Loop time of 1.19572 on 1 procs for 1049 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.725297118 -394.728365604 -394.728365604 Force two-norm initial, final = 0.597923 9.54715e-10 Force max component initial, final = 0.573143 7.43103e-10 Final line search alpha, max atom move = 1 7.43103e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0093 | 1.0093 | 1.0093 | 0.0 | 84.41 Neigh | 0.066811 | 0.066811 | 0.066811 | 0.0 | 5.59 Comm | 0.026496 | 0.026496 | 0.026496 | 0.0 | 2.22 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.02 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.08 Other | | 0.09194 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15636 ave 15636 max 15636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15636 Ave neighs/atom = 134.793 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 : 2223606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2223606 -394.76816 -394.76816 -232.69402 -49.998618 -102.40126 -545.68217 -394.76816 0 2223700 -394.77228 -394.77228 28.24154 52.252501 19.187324 13.284797 -394.77228 0 2223800 -394.77232 -394.77232 0.15602269 1.4176267 -0.13434257 -0.81521609 -394.77232 0 2223900 -394.77232 -394.77232 0.43973867 0.19451541 0.60439044 0.52031016 -394.77232 0 2224000 -394.77232 -394.77232 -0.01382727 0.17598623 -0.21060209 -0.0068659529 -394.77232 0 2224100 -394.77232 -394.77232 0.024709404 0.022276491 0.029743157 0.022108563 -394.77232 0 2224200 -394.77232 -394.77232 0.0049475308 0.0072837144 0.0034212403 0.0041376379 -394.77232 0 2224300 -394.77232 -394.77232 0.0022438764 0.0077216204 -0.00066389195 -0.00032609915 -394.77232 0 2224400 -394.77232 -394.77232 4.363173e-05 -0.00019505937 -4.560453e-05 0.00037155909 -394.77232 0 2224500 -394.77232 -394.77232 1.910873e-06 3.4681475e-06 2.608848e-06 -3.4437652e-07 -394.77232 0 2224600 -394.77232 -394.77232 6.5823236e-08 5.2364219e-08 5.3402791e-08 9.1702698e-08 -394.77232 0 2224700 -394.77232 -394.77232 -2.7513277e-08 -5.6101694e-08 2.0168953e-08 -4.6607091e-08 -394.77232 0 2224713 -394.77232 -394.77232 7.1644726e-08 9.3910791e-08 4.8350372e-08 7.2673014e-08 -394.77232 0 Loop time of 1.14134 on 1 procs for 1107 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.768157007 -394.772321078 -394.772321078 Force two-norm initial, final = 0.688183 1.54696e-10 Force max component initial, final = 0.65674 1.12968e-10 Final line search alpha, max atom move = 1 1.12968e-10 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98928 | 0.98928 | 0.98928 | 0.0 | 86.68 Neigh | 0.029324 | 0.029324 | 0.029324 | 0.0 | 2.57 Comm | 0.028673 | 0.028673 | 0.028673 | 0.0 | 2.51 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.02 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.09 Other | | 0.09282 | | | 8.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15644 ave 15644 max 15644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15644 Ave neighs/atom = 134.862 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 : 2224713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2224713 -394.8282 -394.8282 -234.27683 -27.522444 -107.74158 -567.56647 -394.8282 0 2224800 -394.8327 -394.8327 6.2150101 21.691765 13.078754 -16.125489 -394.8327 0 2224900 -394.83278 -394.83278 -2.7491503 -1.3783503 -4.2138134 -2.6552871 -394.83278 0 2225000 -394.83278 -394.83278 -0.83504624 -0.96830285 -1.2667398 -0.27009613 -394.83278 0 2225100 -394.83278 -394.83278 0.28571547 0.37364875 0.6306488 -0.14715114 -394.83278 0 2225200 -394.83278 -394.83278 -0.055157317 -0.087884645 -0.026206285 -0.051381021 -394.83278 0 2225300 -394.83278 -394.83278 0.0069693719 0.0080759231 -0.0074469637 0.020279156 -394.83278 0 2225333 -394.83278 -394.83278 -0.0052336597 -0.017470708 0.0030230235 -0.0012532945 -394.83278 0 Loop time of 0.718688 on 1 procs for 620 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.828196334 -394.832779103 -394.832779103 Force two-norm initial, final = 0.716104 2.56953e-05 Force max component initial, final = 0.682768 2.10062e-05 Final line search alpha, max atom move = 1 2.10062e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6056 | 0.6056 | 0.6056 | 0.0 | 84.27 Neigh | 0.046848 | 0.046848 | 0.046848 | 0.0 | 6.52 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 2.60 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.08 Other | | 0.04675 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 110 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 : 2225333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2225333 -394.90367 -394.90367 -207.24413 34.607675 -106.2767 -550.06336 -394.90367 0 2225400 -394.90784 -394.90784 30.234874 62.661951 -11.18296 39.225631 -394.90784 0 2225500 -394.90799 -394.90799 -0.87391697 -0.038988544 -1.5264168 -1.0563456 -394.90799 0 2225600 -394.90799 -394.90799 0.044888899 0.043731661 0.032593442 0.058341593 -394.90799 0 2225700 -394.90799 -394.90799 0.088484007 0.15293881 -0.083303877 0.19581709 -394.90799 0 2225800 -394.90799 -394.90799 0.13496641 0.12798859 0.15978384 0.11712681 -394.90799 0 2225900 -394.90799 -394.90799 0.064165815 0.021576331 0.13907299 0.031848125 -394.90799 0 2226000 -394.90799 -394.90799 0.020420387 0.0057001382 0.035750444 0.019810578 -394.90799 0 2226100 -394.90799 -394.90799 0.0043065098 0.016534467 -0.015056266 0.011441329 -394.90799 0 2226200 -394.90799 -394.90799 0.0023503686 0.0012495454 0.0027867554 0.003014805 -394.90799 0 2226300 -394.90799 -394.90799 0.0013087294 0.0017468301 0.00073853052 0.0014408275 -394.90799 0 2226400 -394.90799 -394.90799 4.7745355e-07 0.0001952495 -0.00010922446 -8.4592681e-05 -394.90799 0 2226500 -394.90799 -394.90799 1.6083021e-10 -8.667877e-09 1.1264823e-08 -2.114455e-09 -394.90799 0 2226600 -394.90799 -394.90799 -1.4559597e-08 -5.4364743e-10 -1.8572899e-08 -2.4562246e-08 -394.90799 0 2226603 -394.90799 -394.90799 2.0119464e-09 2.2975874e-09 1.8528945e-09 1.8853572e-09 -394.90799 0 Loop time of 1.33004 on 1 procs for 1270 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.903669808 -394.907993199 -394.907993199 Force two-norm initial, final = 0.69684 5.23731e-12 Force max component initial, final = 0.661425 2.7613e-12 Final line search alpha, max atom move = 1 2.7613e-12 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1041 | 1.1041 | 1.1041 | 0.0 | 83.01 Neigh | 0.083724 | 0.083724 | 0.083724 | 0.0 | 6.29 Comm | 0.032465 | 0.032465 | 0.032465 | 0.0 | 2.44 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.016776 | 0.016776 | 0.016776 | 0.0 | 1.26 Other | | 0.09275 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 99 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 : 2226603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2226603 -394.9895 -394.9895 -156.48982 143.16121 -105.52345 -507.10721 -394.9895 0 2226700 -394.9932 -394.9932 3.0886135 9.3035535 5.7056302 -5.7433432 -394.9932 0 2226800 -394.99321 -394.99321 0.54989632 0.26494086 0.81860128 0.56614682 -394.99321 0 2226900 -394.99321 -394.99321 0.64133068 0.72155153 0.86001977 0.34242075 -394.99321 0 2227000 -394.99321 -394.99321 -0.13901889 -0.10803785 0.049776395 -0.35879521 -394.99321 0 2227100 -394.99321 -394.99321 -0.010459132 -0.018682487 -0.0036786088 -0.0090162986 -394.99321 0 2227200 -394.99321 -394.99321 -0.0011523343 0.0003251661 -0.0032466618 -0.00053550727 -394.99321 0 2227300 -394.99321 -394.99321 -2.6850554e-05 -2.1928517e-05 -3.5714158e-05 -2.2908987e-05 -394.99321 0 2227394 -394.99321 -394.99321 -4.0741168e-08 7.2835023e-08 3.2891176e-07 -5.2397029e-07 -394.99321 0 Loop time of 1.06494 on 1 procs for 791 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.989500057 -394.993211774 -394.993211774 Force two-norm initial, final = 0.666981 7.54711e-10 Force max component initial, final = 0.609553 6.29974e-10 Final line search alpha, max atom move = 1 6.29974e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90666 | 0.90666 | 0.90666 | 0.0 | 85.14 Neigh | 0.028697 | 0.028697 | 0.028697 | 0.0 | 2.69 Comm | 0.02146 | 0.02146 | 0.02146 | 0.0 | 2.02 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.07 Other | | 0.1072 | | | 10.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 2227394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2227394 -395.07843 -395.07843 -130.32184 216.70903 -116.21612 -491.45844 -395.07843 0 2227400 -395.08085 -395.08085 311.48829 360.12028 313.1512 261.19339 -395.08085 0 2227500 -395.08212 -395.08212 -1.3771049 -1.3834311 -1.3532659 -1.3946176 -395.08212 0 2227600 -395.08214 -395.08214 1.6008376 2.7251373 0.99172393 1.0856517 -395.08214 0 2227700 -395.08214 -395.08214 -0.45678943 -0.19456063 -0.44870866 -0.72709902 -395.08214 0 2227800 -395.08214 -395.08214 -0.2127827 -0.21079687 -0.17423668 -0.25331456 -395.08214 0 2227900 -395.08214 -395.08214 0.00027061138 0.0041574875 0.00030847367 -0.003654127 -395.08214 0 2228000 -395.08214 -395.08214 3.0541941e-05 3.0178093e-05 3.7266744e-05 2.4180987e-05 -395.08214 0 2228100 -395.08214 -395.08214 3.1626615e-06 3.2900848e-06 3.2551134e-06 2.9427862e-06 -395.08214 0 2228200 -395.08214 -395.08214 7.358062e-09 6.4732831e-09 8.5537907e-09 7.0471123e-09 -395.08214 0 2228268 -395.08214 -395.08214 4.063501e-09 5.7341846e-09 5.619504e-09 8.3681451e-10 -395.08214 0 Loop time of 0.900103 on 1 procs for 874 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 = -395.078433228 -395.082138414 -395.082138414 Force two-norm initial, final = 0.680653 1.01996e-11 Force max component initial, final = 0.590593 6.88622e-12 Final line search alpha, max atom move = 1 6.88622e-12 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76232 | 0.76232 | 0.76232 | 0.0 | 84.69 Neigh | 0.039219 | 0.039219 | 0.039219 | 0.0 | 4.36 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 2.79 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.02 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.10 Other | | 0.07236 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 2228268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228268 -395.16808 -395.16808 -227.68455 61.757853 -146.0607 -598.75079 -395.16808 0 2228300 -395.17343 -395.17343 -16.235956 -16.397353 -16.538129 -15.772385 -395.17343 0 2228400 -395.17386 -395.17386 1.1682379 5.3715306 0.1595529 -2.0263697 -395.17386 0 2228500 -395.17387 -395.17387 -1.705566 1.1600032 -2.2429908 -4.0337105 -395.17387 0 2228600 -395.17387 -395.17387 -0.87455537 -0.17140004 -1.2794454 -1.1728207 -395.17387 0 2228700 -395.17387 -395.17387 -0.23549183 -0.13182526 -0.32300593 -0.25164429 -395.17387 0 2228800 -395.17387 -395.17387 -0.09658079 -0.15122435 -0.065383207 -0.073134819 -395.17387 0 2228900 -395.17387 -395.17387 -0.091812764 -0.23108547 0.0091409742 -0.053493795 -395.17387 0 2229000 -395.17387 -395.17387 -0.021606596 -0.04016937 -0.028736098 0.0040856781 -395.17387 0 2229100 -395.17387 -395.17387 0.038745456 0.056580614 0.058091571 0.0015641822 -395.17387 0 2229200 -395.17387 -395.17387 0.00077841832 0.00025387939 0.0023085924 -0.00022721687 -395.17387 0 2229288 -395.17387 -395.17387 0.0015036772 0.0014497181 0.00092313372 0.0021381798 -395.17387 0 Loop time of 1.33495 on 1 procs for 1020 steps with 116 atoms 80.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.168078498 -395.173872347 -395.173872347 Force two-norm initial, final = 0.771318 3.47679e-06 Force max component initial, final = 0.719381 2.5696e-06 Final line search alpha, max atom move = 1 2.5696e-06 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1294 | 1.1294 | 1.1294 | 0.0 | 84.60 Neigh | 0.049011 | 0.049011 | 0.049011 | 0.0 | 3.67 Comm | 0.03249 | 0.03249 | 0.03249 | 0.0 | 2.43 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.02 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.08 Other | | 0.1227 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 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 : 2229288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2229288 -395.2623 -395.2623 -328.76008 -170.21148 -151.06898 -664.99976 -395.2623 0 2229300 -395.26758 -395.26758 -38.803857 -19.615212 -22.450481 -74.345877 -395.26758 0 2229400 -395.26846 -395.26846 -10.75225 -9.8004922 -11.962689 -10.493569 -395.26846 0 2229500 -395.26852 -395.26852 3.0855965 0.048829458 5.3156487 3.8923112 -395.26852 0 2229600 -395.26852 -395.26852 -0.25528388 -0.2994368 -0.22312205 -0.24329278 -395.26852 0 2229700 -395.26852 -395.26852 -0.39446008 -0.40128038 -0.38948564 -0.39261422 -395.26852 0 2229800 -395.26852 -395.26852 -0.048388708 -0.01653336 -0.02967841 -0.098954353 -395.26852 0 2229900 -395.26852 -395.26852 -0.011148029 -0.041659652 0.02179728 -0.013581714 -395.26852 0 2230000 -395.26852 -395.26852 -0.00076658655 -0.0090213237 0.0099177945 -0.0031962304 -395.26852 0 2230039 -395.26852 -395.26852 0.0011273012 0.0037048492 0.0088833424 -0.009206288 -395.26852 0 Loop time of 1.05794 on 1 procs for 751 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.262302222 -395.268523545 -395.268523545 Force two-norm initial, final = 0.873291 1.62e-05 Force max component initial, final = 0.798689 1.10586e-05 Final line search alpha, max atom move = 1 1.10586e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87944 | 0.87944 | 0.87944 | 0.0 | 83.13 Neigh | 0.063179 | 0.063179 | 0.063179 | 0.0 | 5.97 Comm | 0.032757 | 0.032757 | 0.032757 | 0.0 | 3.10 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.02 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.07 Other | | 0.08168 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15652 ave 15652 max 15652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15652 Ave neighs/atom = 134.931 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 : 2230039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2230039 -395.35156 -395.35156 -351.297 -354.01999 -112.70519 -587.16582 -395.35156 0 2230100 -395.35564 -395.35564 -7.665585 -25.557749 7.4732352 -4.9122413 -395.35564 0 2230200 -395.35573 -395.35573 10.104117 7.2487243 13.416734 9.6468936 -395.35573 0 2230300 -395.35574 -395.35574 0.33890666 -0.24132203 0.74332795 0.51471407 -395.35574 0 2230400 -395.35574 -395.35574 -0.18855662 -0.13344222 -0.19335627 -0.23887136 -395.35574 0 2230500 -395.35574 -395.35574 -0.13740103 -0.1372526 -0.1232162 -0.1517343 -395.35574 0 2230600 -395.35574 -395.35574 -0.005451945 -0.026646785 0.02117221 -0.01088126 -395.35574 0 2230700 -395.35574 -395.35574 -0.00087951397 -0.00077956503 -0.00037858221 -0.0014803947 -395.35574 0 2230755 -395.35574 -395.35574 -0.0003254597 -0.00053914835 -0.0026275978 0.002190367 -395.35574 0 Loop time of 0.665628 on 1 procs for 716 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 = -395.351558317 -395.355736314 -395.355736314 Force two-norm initial, final = 0.856295 4.19218e-06 Force max component initial, final = 0.704909 3.15267e-06 Final line search alpha, max atom move = 1 3.15267e-06 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56347 | 0.56347 | 0.56347 | 0.0 | 84.65 Neigh | 0.030526 | 0.030526 | 0.030526 | 0.0 | 4.59 Comm | 0.018926 | 0.018926 | 0.018926 | 0.0 | 2.84 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.10 Other | | 0.05188 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15659 ave 15659 max 15659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15659 Ave neighs/atom = 134.991 Neighbor list builds = 74 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 : 2230755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2230755 -395.42176 -395.42176 -357.65094 -475.62701 -88.290068 -509.03574 -395.42176 0 2230800 -395.42468 -395.42468 4.3317103 12.75372 4.5586175 -4.3172067 -395.42468 0 2230900 -395.42483 -395.42483 8.8166609 9.3937393 10.482322 6.5739217 -395.42483 0 2231000 -395.42483 -395.42483 0.63854176 1.3698829 0.56011576 -0.014373399 -395.42483 0 2231100 -395.42483 -395.42483 0.24061482 -0.28234635 -0.15239645 1.1565873 -395.42483 0 2231200 -395.42483 -395.42483 -0.048560732 0.0033933508 -0.065992929 -0.083082618 -395.42483 0 2231265 -395.42483 -395.42483 -0.033059058 -0.088345832 -0.024256316 0.013424975 -395.42483 0 Loop time of 0.593595 on 1 procs for 510 steps with 116 atoms 85.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.421759111 -395.424834262 -395.424834262 Force two-norm initial, final = 0.858267 0.000121248 Force max component initial, final = 0.610866 0.000106011 Final line search alpha, max atom move = 1 0.000106011 Iterations, force evaluations = 510 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45348 | 0.45348 | 0.45348 | 0.0 | 76.40 Neigh | 0.061346 | 0.061346 | 0.061346 | 0.0 | 10.33 Comm | 0.015218 | 0.015218 | 0.015218 | 0.0 | 2.56 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.02 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.08 Other | | 0.06298 | | | 10.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 111 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 : 2231265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2231265 -395.46871 -395.46871 -297.06712 -436.14915 -59.529792 -395.5224 -395.46871 0 2231300 -395.4705 -395.4705 0.55795051 1.930182 0.97327738 -1.2296078 -395.4705 0 2231400 -395.47062 -395.47062 8.5245908 3.3613323 15.487409 6.7250309 -395.47062 0 2231500 -395.47062 -395.47062 -0.015322025 -0.37318103 -0.035438581 0.36265354 -395.47062 0 2231600 -395.47062 -395.47062 0.068727688 -0.001788529 0.15053186 0.05743973 -395.47062 0 2231700 -395.47062 -395.47062 0.0037952554 0.019310871 0.0046575327 -0.012582638 -395.47062 0 2231800 -395.47062 -395.47062 4.1413872e-06 -2.1448162e-05 -8.2437385e-05 0.00011630971 -395.47062 0 2231863 -395.47062 -395.47062 -1.1177729e-05 -6.9640115e-05 8.2678298e-05 -4.657137e-05 -395.47062 0 Loop time of 0.659271 on 1 procs for 598 steps with 116 atoms 87.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.468712777 -395.470623195 -395.470623195 Force two-norm initial, final = 0.720133 2.87853e-07 Force max component initial, final = 0.523183 9.91155e-08 Final line search alpha, max atom move = 1 9.91155e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57 | 0.57 | 0.57 | 0.0 | 86.46 Neigh | 0.027914 | 0.027914 | 0.027914 | 0.0 | 4.23 Comm | 0.016077 | 0.016077 | 0.016077 | 0.0 | 2.44 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.08 Other | | 0.04463 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15619 ave 15619 max 15619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15619 Ave neighs/atom = 134.647 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 : 2231863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2231863 -395.49256 -395.49256 -167.03294 -271.73241 -10.171168 -219.19524 -395.49256 0 2231900 -395.49313 -395.49313 0.061339284 -3.1724311 2.8767738 0.47967512 -395.49313 0 2232000 -395.49318 -395.49318 -0.65124741 -0.80406011 -0.63951676 -0.51016536 -395.49318 0 2232100 -395.49318 -395.49318 -0.61998406 -0.32381044 -0.31266741 -1.2234743 -395.49318 0 2232200 -395.49318 -395.49318 -0.35104186 -0.19222296 -0.31922876 -0.54167388 -395.49318 0 2232300 -395.49318 -395.49318 -0.27525263 -0.26176088 -0.20832652 -0.35567051 -395.49318 0 2232400 -395.49318 -395.49318 0.015988799 0.016328481 -0.029104552 0.06074247 -395.49318 0 2232500 -395.49318 -395.49318 0.042835695 0.073320943 0.020577976 0.034608164 -395.49318 0 2232600 -395.49318 -395.49318 9.1007695e-05 -0.001718704 0.0001810771 0.00181065 -395.49318 0 2232700 -395.49318 -395.49318 1.5553016e-05 0.00025020979 6.172766e-05 -0.0002652784 -395.49318 0 2232774 -395.49318 -395.49318 -0.00017625017 0.00037272765 -0.00019729642 -0.00070418174 -395.49318 0 Loop time of 1.47809 on 1 procs for 911 steps with 116 atoms 61.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.492564742 -395.493178318 -395.493178318 Force two-norm initial, final = 0.423688 1.00583e-06 Force max component initial, final = 0.325837 8.44327e-07 Final line search alpha, max atom move = 1 8.44327e-07 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3276 | 1.3276 | 1.3276 | 0.0 | 89.82 Neigh | 0.01767 | 0.01767 | 0.01767 | 0.0 | 1.20 Comm | 0.057267 | 0.057267 | 0.057267 | 0.0 | 3.87 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.06 Other | | 0.07444 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15587 ave 15587 max 15587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15587 Ave neighs/atom = 134.371 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 : 2232774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2232774 -395.49415 -395.49415 -6.938968 -72.822025 58.750469 -6.7453484 -395.49415 0 2232800 -395.49421 -395.49421 -1.0268858 -1.0647846 -1.0207395 -0.99513333 -395.49421 0 2232900 -395.49422 -395.49422 -0.68376044 0.52669977 -0.61102422 -1.9669569 -395.49422 0 2233000 -395.49422 -395.49422 -0.11316652 -0.50911316 -0.51728914 0.68690275 -395.49422 0 2233100 -395.49422 -395.49422 0.010708754 0.114502 -0.0048092581 -0.07756648 -395.49422 0 2233200 -395.49422 -395.49422 -0.17734159 -0.21326015 -0.19225194 -0.12651267 -395.49422 0 2233300 -395.49422 -395.49422 -0.059488119 -0.028403844 -0.086567508 -0.063493006 -395.49422 0 2233400 -395.49422 -395.49422 -0.10985215 -0.12866082 -0.086728042 -0.11416759 -395.49422 0 2233500 -395.49422 -395.49422 0.078702879 0.093545295 0.067831928 0.074731416 -395.49422 0 2233600 -395.49422 -395.49422 0.0069661558 0.0055433932 0.0075729484 0.007782126 -395.49422 0 2233681 -395.49422 -395.49422 -8.3282484e-05 -4.1081176e-05 -9.2765089e-05 -0.00011600119 -395.49422 0 Loop time of 0.915576 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 = -395.494151054 -395.494217788 -395.494217788 Force two-norm initial, final = 0.113918 1.85066e-07 Force max component initial, final = 0.0873023 1.39067e-07 Final line search alpha, max atom move = 1 1.39067e-07 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80761 | 0.80761 | 0.80761 | 0.0 | 88.21 Neigh | 0.0055308 | 0.0055308 | 0.0055308 | 0.0 | 0.60 Comm | 0.024275 | 0.024275 | 0.024275 | 0.0 | 2.65 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.02 Modify | 0.00090075 | 0.00090075 | 0.00090075 | 0.0 | 0.10 Other | | 0.07707 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15583 ave 15583 max 15583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15583 Ave neighs/atom = 134.336 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 : 2233681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2233681 -395.49766 -395.49766 -30.132871 -13.928504 -36.496404 -39.973704 -395.49766 0 2233700 -395.49768 -395.49768 0.064521407 -1.3347484 0.44937813 1.0789345 -395.49768 0 2233800 -395.49768 -395.49768 0.073290169 -0.28708167 -0.27131865 0.77827083 -395.49768 0 2233900 -395.49768 -395.49768 0.056014293 -0.058567489 0.25975439 -0.033144025 -395.49768 0 2234000 -395.49768 -395.49768 -0.0059534479 0.0086156084 -0.0067730492 -0.019702903 -395.49768 0 2234100 -395.49768 -395.49768 9.0026101e-05 0.00042981782 -0.00021113198 5.1392467e-05 -395.49768 0 2234200 -395.49768 -395.49768 0.00059291666 0.00055082349 0.00070453837 0.00052338811 -395.49768 0 2234300 -395.49768 -395.49768 -3.1618776e-05 -3.9460692e-05 -2.4298516e-05 -3.1097119e-05 -395.49768 0 2234400 -395.49768 -395.49768 1.7153307e-07 1.890713e-07 2.1420159e-07 1.1132632e-07 -395.49768 0 2234500 -395.49768 -395.49768 9.7999589e-09 1.9357231e-08 4.0454618e-09 5.9971833e-09 -395.49768 0 2234600 -395.49768 -395.49768 2.7997452e-09 5.5396356e-09 -1.9926498e-09 4.8522499e-09 -395.49768 0 2234651 -395.49768 -395.49768 -4.9123501e-10 -5.4203232e-10 -5.7969018e-10 -3.5198254e-10 -395.49768 0 Loop time of 1.84431 on 1 procs for 970 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.49766441 -395.497681557 -395.497681557 Force two-norm initial, final = 0.0678806 1.21561e-12 Force max component initial, final = 0.0479218 6.94941e-13 Final line search alpha, max atom move = 1 6.94941e-13 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6254 | 1.6254 | 1.6254 | 0.0 | 88.13 Neigh | 0.003938 | 0.003938 | 0.003938 | 0.0 | 0.21 Comm | 0.025237 | 0.025237 | 0.025237 | 0.0 | 1.37 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.06 Other | | 0.1885 | | | 10.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 2234651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2234651 -395.47807 -395.47807 136.22003 98.738068 137.69972 172.22231 -395.47807 0 2234700 -395.47834 -395.47834 -0.59040383 1.3930458 -2.3885879 -0.77566939 -395.47834 0 2234800 -395.47836 -395.47836 1.8282881 0.95222197 3.140006 1.3926364 -395.47836 0 2234900 -395.47836 -395.47836 0.24473504 0.14835394 0.21899483 0.36685636 -395.47836 0 2235000 -395.47836 -395.47836 0.59027809 0.52727153 0.31661919 0.92694356 -395.47836 0 2235100 -395.47836 -395.47836 -0.018722243 -0.014209618 -0.012982362 -0.028974751 -395.47836 0 2235200 -395.47836 -395.47836 -0.0021738805 0.00039845219 7.3305894e-05 -0.0069933995 -395.47836 0 2235300 -395.47836 -395.47836 0.00018225379 0.00012045549 8.3915773e-05 0.00034239011 -395.47836 0 2235400 -395.47836 -395.47836 9.5175343e-05 0.00010227977 7.2050738e-05 0.00011119552 -395.47836 0 2235500 -395.47836 -395.47836 -1.6571077e-08 -1.8280627e-08 -1.2350469e-08 -1.9082134e-08 -395.47836 0 2235600 -395.47836 -395.47836 -6.7617941e-09 -6.2294905e-09 -8.8674204e-09 -5.1884714e-09 -395.47836 0 2235616 -395.47836 -395.47836 -2.8285703e-09 -3.2223571e-09 -5.9569367e-09 6.9358302e-10 -395.47836 0 Loop time of 1.7152 on 1 procs for 965 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.478069417 -395.478357151 -395.478357151 Force two-norm initial, final = 0.292871 9.39786e-12 Force max component initial, final = 0.206458 7.14181e-12 Final line search alpha, max atom move = 1 7.14181e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4686 | 1.4686 | 1.4686 | 0.0 | 85.62 Neigh | 0.010858 | 0.010858 | 0.010858 | 0.0 | 0.63 Comm | 0.057501 | 0.057501 | 0.057501 | 0.0 | 3.35 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.06 Other | | 0.1771 | | | 10.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 2235616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2235616 -395.4382 -395.4382 226.76869 179.67406 217.97081 282.66121 -395.4382 0 2235700 -395.43887 -395.43887 2.5314338 2.7126806 2.3864883 2.4951326 -395.43887 0 2235800 -395.43888 -395.43888 0.32958033 0.45666156 2.1253522 -1.5932728 -395.43888 0 2235900 -395.43888 -395.43888 -0.039161742 -0.082018214 0.050804644 -0.086271655 -395.43888 0 2235903 -395.43888 -395.43888 -0.024451012 0.026132784 -0.031182807 -0.068303013 -395.43888 0 Loop time of 0.284965 on 1 procs for 287 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.43820297 -395.438877861 -395.438877861 Force two-norm initial, final = 0.483929 0.000101667 Force max component initial, final = 0.338907 8.19039e-05 Final line search alpha, max atom move = 1 8.19039e-05 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23249 | 0.23249 | 0.23249 | 0.0 | 81.58 Neigh | 0.021242 | 0.021242 | 0.021242 | 0.0 | 7.45 Comm | 0.0085511 | 0.0085511 | 0.0085511 | 0.0 | 3.00 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.09 Other | | 0.02237 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 2235903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2235903 -395.37984 -395.37984 284.66254 206.8086 280.93108 366.24794 -395.37984 0 2236000 -395.38107 -395.38107 -1.2596732 -2.2703261 0.12866122 -1.6373548 -395.38107 0 2236100 -395.38109 -395.38109 -2.2461093 -2.1908865 -3.4847081 -1.0627332 -395.38109 0 2236200 -395.38109 -395.38109 -0.17038489 -0.019281364 0.070845381 -0.56271868 -395.38109 0 2236300 -395.38109 -395.38109 0.099940857 -0.012718207 0.057993485 0.25454729 -395.38109 0 2236400 -395.38109 -395.38109 -0.009975454 -0.0081995577 -0.0084535487 -0.013273256 -395.38109 0 2236500 -395.38109 -395.38109 -0.0011162628 -0.0034093506 -0.0024150515 0.0024756136 -395.38109 0 2236600 -395.38109 -395.38109 0.0014581718 0.0026622024 0.0013907445 0.00032156848 -395.38109 0 2236700 -395.38109 -395.38109 -7.2910341e-06 -2.7229454e-05 -1.2053765e-05 1.7410117e-05 -395.38109 0 2236789 -395.38109 -395.38109 3.6434128e-09 -1.4612451e-08 4.5284922e-09 2.1014198e-08 -395.38109 0 Loop time of 0.92062 on 1 procs for 886 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.379839814 -395.381089021 -395.381089021 Force two-norm initial, final = 0.613768 4.06402e-11 Force max component initial, final = 0.439246 2.52062e-11 Final line search alpha, max atom move = 1 2.52062e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79899 | 0.79899 | 0.79899 | 0.0 | 86.79 Neigh | 0.024848 | 0.024848 | 0.024848 | 0.0 | 2.70 Comm | 0.023879 | 0.023879 | 0.023879 | 0.0 | 2.59 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.02 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.10 Other | | 0.07176 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 2236789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2236789 -395.31175 -395.31175 319.89225 222.08082 284.16678 453.42914 -395.31175 0 2236800 -395.3136 -395.3136 -22.968057 -75.201622 0.28058522 6.0168645 -395.3136 0 2236900 -395.31408 -395.31408 0.19972333 -1.4689914 1.5219767 0.54618467 -395.31408 0 2237000 -395.31409 -395.31409 2.7501981 3.321858 1.1130797 3.8156565 -395.31409 0 2237100 -395.31409 -395.31409 0.17795761 0.046239142 0.1373224 0.35031129 -395.31409 0 2237200 -395.31409 -395.31409 0.045641945 -0.0077806435 0.069238992 0.075467488 -395.31409 0 2237300 -395.31409 -395.31409 0.015766088 0.015718481 0.016794654 0.014785128 -395.31409 0 2237400 -395.31409 -395.31409 0.00039927222 0.00096115013 -0.00010485899 0.00034152551 -395.31409 0 2237500 -395.31409 -395.31409 3.657129e-08 -1.8766391e-06 2.4272062e-06 -4.408533e-07 -395.31409 0 2237600 -395.31409 -395.31409 -1.0081284e-07 -1.463853e-07 -6.8629046e-08 -8.7424161e-08 -395.31409 0 2237700 -395.31409 -395.31409 1.0895524e-09 6.0650635e-09 2.4374385e-09 -5.233845e-09 -395.31409 0 2237730 -395.31409 -395.31409 -5.4335774e-09 -1.0471174e-08 -8.385249e-09 2.5556908e-09 -395.31409 0 Loop time of 1.11661 on 1 procs for 941 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.311747615 -395.314092881 -395.314092881 Force two-norm initial, final = 0.706416 1.84695e-11 Force max component initial, final = 0.543996 1.25674e-11 Final line search alpha, max atom move = 1 1.25674e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97402 | 0.97402 | 0.97402 | 0.0 | 87.23 Neigh | 0.039768 | 0.039768 | 0.039768 | 0.0 | 3.56 Comm | 0.0257 | 0.0257 | 0.0257 | 0.0 | 2.30 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.02 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.08 Other | | 0.07601 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 2237730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2237730 -395.2477 -395.2477 271.99199 167.47107 245.36617 403.13873 -395.2477 0 2237800 -395.24966 -395.24966 5.0626776 -7.2746838 9.2682002 13.194516 -395.24966 0 2237900 -395.24969 -395.24969 0.8789253 1.1890373 -0.1710784 1.618817 -395.24969 0 2238000 -395.24969 -395.24969 -0.027749493 0.018467128 0.047635128 -0.14935074 -395.24969 0 2238100 -395.24969 -395.24969 -0.0450906 0.067872399 -0.13174638 -0.071397816 -395.24969 0 2238151 -395.24969 -395.24969 -0.00081080993 0.00044096726 -0.0025670074 -0.00030638968 -395.24969 0 Loop time of 0.425163 on 1 procs for 421 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.247700256 -395.249690907 -395.249690907 Force two-norm initial, final = 0.611715 9.41307e-06 Force max component initial, final = 0.483874 3.08214e-06 Final line search alpha, max atom move = 0.5 1.54107e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35112 | 0.35112 | 0.35112 | 0.0 | 82.59 Neigh | 0.027373 | 0.027373 | 0.027373 | 0.0 | 6.44 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 2.89 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.02 Modify | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.10 Other | | 0.03388 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 2238151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238151 -395.19177 -395.19177 172.6928 63.466522 185.439 269.17286 -395.19177 0 2238200 -395.19261 -395.19261 0.069187645 1.7095518 -2.0991612 0.59717238 -395.19261 0 2238300 -395.19265 -395.19265 -0.040400281 0.07015461 0.23385032 -0.42520578 -395.19265 0 2238400 -395.19265 -395.19265 0.017122639 -0.065347642 0.011045759 0.1056698 -395.19265 0 2238500 -395.19265 -395.19265 0.0032886845 0.0052380549 -0.0011080674 0.0057360658 -395.19265 0 2238600 -395.19265 -395.19265 -0.0098937237 -0.0095643189 -0.010908973 -0.0092078795 -395.19265 0 2238617 -395.19265 -395.19265 0.014731316 0.039413546 0.0040105413 0.00076986005 -395.19265 0 Loop time of 0.469608 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 = -395.191774453 -395.192650142 -395.192650142 Force two-norm initial, final = 0.405877 5.22672e-05 Force max component initial, final = 0.32321 4.73402e-05 Final line search alpha, max atom move = 1 4.73402e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39063 | 0.39063 | 0.39063 | 0.0 | 83.18 Neigh | 0.029005 | 0.029005 | 0.029005 | 0.0 | 6.18 Comm | 0.013335 | 0.013335 | 0.013335 | 0.0 | 2.84 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.02 Modify | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.09 Other | | 0.03611 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 66 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 : 2238617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238617 -395.14772 -395.14772 100.4737 8.5037935 109.28082 183.63648 -395.14772 0 2238700 -395.1481 -395.1481 -2.5250288 -2.99024 -2.7966333 -1.788213 -395.1481 0 2238800 -395.1481 -395.1481 -0.10871079 0.18486321 0.38327761 -0.89427318 -395.1481 0 2238900 -395.1481 -395.1481 0.02577685 0.11213811 -0.07077588 0.035968321 -395.1481 0 2238977 -395.1481 -395.1481 0.028926651 0.018519803 0.031310331 0.03694982 -395.1481 0 Loop time of 0.440539 on 1 procs for 360 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.147724295 -395.148103913 -395.148103913 Force two-norm initial, final = 0.260149 7.1535e-05 Force max component initial, final = 0.220563 4.43799e-05 Final line search alpha, max atom move = 1 4.43799e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37525 | 0.37525 | 0.37525 | 0.0 | 85.18 Neigh | 0.018397 | 0.018397 | 0.018397 | 0.0 | 4.18 Comm | 0.018948 | 0.018948 | 0.018948 | 0.0 | 4.30 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.01 Modify | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.08 Other | | 0.02755 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2238977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238977 -395.12072 -395.12072 39.481762 -18.362701 22.271032 114.53696 -395.12072 0 2239000 -395.12081 -395.12081 15.295564 25.386773 -9.4402433 29.940163 -395.12081 0 2239100 -395.12084 -395.12084 -2.1612493 -5.0245056 -0.32957235 -1.1296701 -395.12084 0 2239200 -395.12084 -395.12084 0.70419497 0.96099242 0.61961822 0.53197426 -395.12084 0 2239300 -395.12084 -395.12084 0.068536808 -0.032360088 0.18294049 0.055030022 -395.12084 0 2239400 -395.12084 -395.12084 0.00878791 0.021910187 -0.0020543681 0.0065079117 -395.12084 0 2239500 -395.12084 -395.12084 -0.00020371057 0.0017602007 0.0025515676 -0.0049228999 -395.12084 0 2239600 -395.12084 -395.12084 -0.00044829594 0.0013284996 0.00067813362 -0.0033515211 -395.12084 0 2239700 -395.12084 -395.12084 -1.3866124e-05 0.0013300668 -0.0015398703 0.00016820504 -395.12084 0 2239800 -395.12084 -395.12084 -2.400262e-07 -3.8666788e-07 -7.3073878e-07 3.9732805e-07 -395.12084 0 2239900 -395.12084 -395.12084 -5.7684076e-09 -2.1869706e-08 8.0299817e-09 -3.4654984e-09 -395.12084 0 2239933 -395.12084 -395.12084 9.7322919e-09 3.2194965e-09 1.5322753e-08 1.0654626e-08 -395.12084 0 Loop time of 1.05857 on 1 procs for 956 steps with 116 atoms 83.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120724255 -395.120837154 -395.120837154 Force two-norm initial, final = 0.14306 2.36622e-11 Force max component initial, final = 0.137593 1.8409e-11 Final line search alpha, max atom move = 1 1.8409e-11 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92307 | 0.92307 | 0.92307 | 0.0 | 87.20 Neigh | 0.013622 | 0.013622 | 0.013622 | 0.0 | 1.29 Comm | 0.036214 | 0.036214 | 0.036214 | 0.0 | 3.42 Output | 0.00020623 | 0.00020623 | 0.00020623 | 0.0 | 0.02 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.09 Other | | 0.0845 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2239933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2239933 -395.11278 -395.11278 -22.813922 -42.52333 -69.618081 43.699645 -395.11278 0 2240000 -395.11282 -395.11282 -0.14527568 -0.2814953 0.057801679 -0.21213341 -395.11282 0 2240100 -395.11282 -395.11282 -0.73330722 -1.3285702 -1.7186099 0.84725842 -395.11282 0 2240200 -395.11282 -395.11282 0.41977497 0.55155594 0.34130197 0.36646701 -395.11282 0 2240300 -395.11282 -395.11282 0.003229634 0.020521055 0.0045146223 -0.015346776 -395.11282 0 2240400 -395.11282 -395.11282 -0.027124084 -0.017625106 -0.020666456 -0.04308069 -395.11282 0 2240500 -395.11282 -395.11282 -0.0035938395 -0.0017889209 -0.014929568 0.0059369701 -395.11282 0 2240600 -395.11282 -395.11282 -0.0016223654 -0.0047561865 0.0051412272 -0.0052521368 -395.11282 0 2240700 -395.11282 -395.11282 -2.530872e-05 0.00014136414 -0.00037492904 0.00015763874 -395.11282 0 2240800 -395.11282 -395.11282 -2.2483954e-05 -2.5095397e-05 -1.7326882e-05 -2.5029581e-05 -395.11282 0 2240900 -395.11282 -395.11282 -4.5498211e-07 -3.2769839e-07 -8.0406458e-07 -2.3318336e-07 -395.11282 0 2240954 -395.11282 -395.11282 -2.3123596e-09 5.3182739e-10 -3.5762306e-09 -3.8926755e-09 -395.11282 0 Loop time of 1.38434 on 1 procs for 1021 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112782961 -395.112820015 -395.112820015 Force two-norm initial, final = 0.112419 1.08249e-11 Force max component initial, final = 0.0836389 4.67604e-12 Final line search alpha, max atom move = 1 4.67604e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2447 | 1.2447 | 1.2447 | 0.0 | 89.91 Neigh | 0.0058343 | 0.0058343 | 0.0058343 | 0.0 | 0.42 Comm | 0.024772 | 0.024772 | 0.024772 | 0.0 | 1.79 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.07 Other | | 0.1079 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2240954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2240954 -395.12241 -395.12241 -95.406379 -85.991497 -158.17429 -42.053352 -395.12241 0 2241000 -395.12262 -395.12262 -6.6360761 -5.2424178 -0.29785361 -14.367957 -395.12262 0 2241100 -395.12263 -395.12263 0.23891686 0.13679271 0.21359239 0.36636548 -395.12263 0 2241200 -395.12263 -395.12263 0.30500199 -0.22939857 0.80022219 0.34418234 -395.12263 0 2241300 -395.12263 -395.12263 -0.59233392 -0.87228916 -0.56436012 -0.34035247 -395.12263 0 2241400 -395.12263 -395.12263 -0.050679726 -0.0034280672 -0.048114384 -0.10049673 -395.12263 0 2241500 -395.12263 -395.12263 0.0087403933 0.0082343637 0.010455017 0.0075317996 -395.12263 0 2241600 -395.12263 -395.12263 -0.00019809945 0.0012553712 -0.002253115 0.00040344541 -395.12263 0 2241700 -395.12263 -395.12263 -1.0053734e-05 9.2228862e-06 -3.6080783e-05 -3.3033054e-06 -395.12263 0 2241800 -395.12263 -395.12263 -8.6530371e-10 -1.4035643e-08 9.3154301e-09 2.1243019e-09 -395.12263 0 2241878 -395.12263 -395.12263 1.5004749e-09 9.1192816e-10 3.014695e-09 5.7480138e-10 -395.12263 0 Loop time of 1.04582 on 1 procs for 924 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122407498 -395.12263155 -395.12263155 Force two-norm initial, final = 0.226086 6.05008e-12 Force max component initial, final = 0.190023 3.62156e-12 Final line search alpha, max atom move = 1 3.62156e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94902 | 0.94902 | 0.94902 | 0.0 | 90.74 Neigh | 0.0055985 | 0.0055985 | 0.0055985 | 0.0 | 0.54 Comm | 0.021753 | 0.021753 | 0.021753 | 0.0 | 2.08 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.02 Modify | 0.00080776 | 0.00080776 | 0.00080776 | 0.0 | 0.08 Other | | 0.06846 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3661 ave 3661 max 3661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 Neighbor list builds = 14 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 : 2241878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2241878 -395.14565 -395.14565 -182.8321 -162.49076 -232.19867 -153.80686 -395.14565 0 2241900 -395.14637 -395.14637 -2.6714804 -5.8278108 -4.0211521 1.8345219 -395.14637 0 2242000 -395.14646 -395.14646 0.15719645 0.18939482 0.3221382 -0.039943662 -395.14646 0 2242100 -395.14646 -395.14646 0.12162431 1.8975275 -1.4010955 -0.13155909 -395.14646 0 2242200 -395.14646 -395.14646 -0.059913987 -0.015872677 -0.13862272 -0.025246559 -395.14646 0 2242300 -395.14646 -395.14646 0.015046259 0.019961477 0.012027803 0.013149495 -395.14646 0 2242400 -395.14646 -395.14646 0.033147649 0.050719002 0.027400369 0.021323576 -395.14646 0 2242500 -395.14646 -395.14646 0.022388247 0.027247317 0.037324486 0.0025929375 -395.14646 0 2242600 -395.14646 -395.14646 -0.013308445 -0.025247908 -0.012541931 -0.0021354979 -395.14646 0 2242700 -395.14646 -395.14646 -0.00073956714 0.0016972451 -0.0006851617 -0.0032307849 -395.14646 0 2242778 -395.14646 -395.14646 -0.0011585525 0.0013589936 0.0011821202 -0.0060167712 -395.14646 0 Loop time of 1.2596 on 1 procs for 900 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.145649087 -395.146461017 -395.146461017 Force two-norm initial, final = 0.39449 7.75464e-06 Force max component initial, final = 0.278904 7.22536e-06 Final line search alpha, max atom move = 1 7.22536e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0763 | 1.0763 | 1.0763 | 0.0 | 85.44 Neigh | 0.017726 | 0.017726 | 0.017726 | 0.0 | 1.41 Comm | 0.022234 | 0.022234 | 0.022234 | 0.0 | 1.77 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.07 Other | | 0.1424 | | | 11.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 2242778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2242778 -395.17889 -395.17889 -278.74769 -262.9003 -279.01643 -294.32633 -395.17889 0 2242800 -395.18064 -395.18064 -20.160656 -38.471838 54.924319 -76.93445 -395.18064 0 2242900 -395.18088 -395.18088 -0.39552973 -2.554067 1.4618 -0.094322237 -395.18088 0 2243000 -395.18089 -395.18089 -0.35019949 -0.18762996 -0.15788862 -0.70507989 -395.18089 0 2243100 -395.18089 -395.18089 -0.095778111 -0.012167463 -0.24459566 -0.030571213 -395.18089 0 2243200 -395.18089 -395.18089 -0.49101784 -0.37120561 -0.64787845 -0.45396945 -395.18089 0 2243300 -395.18089 -395.18089 -0.013427758 -0.0097732429 0.003640637 -0.034150667 -395.18089 0 2243400 -395.18089 -395.18089 -0.055602653 -0.0012290579 -0.080652183 -0.084926719 -395.18089 0 2243500 -395.18089 -395.18089 -0.040306702 -0.04512153 -0.046591228 -0.029207349 -395.18089 0 2243600 -395.18089 -395.18089 0.0033801053 0.00270025 0.0054911212 0.0019489447 -395.18089 0 2243663 -395.18089 -395.18089 -0.0081293504 -0.011139397 -0.011660298 -0.0015883557 -395.18089 0 Loop time of 0.936136 on 1 procs for 885 steps with 116 atoms 86.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.178887981 -395.180894485 -395.180894485 Force two-norm initial, final = 0.591796 2.00006e-05 Force max component initial, final = 0.353417 1.39957e-05 Final line search alpha, max atom move = 1 1.39957e-05 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7859 | 0.7859 | 0.7859 | 0.0 | 83.95 Neigh | 0.06566 | 0.06566 | 0.06566 | 0.0 | 7.01 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 2.39 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00081038 | 0.00081038 | 0.00081038 | 0.0 | 0.09 Other | | 0.06119 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 96 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 : 2243663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2243663 -395.21831 -395.21831 -273.01518 -243.24516 -285.90095 -289.89945 -395.21831 0 2243700 -395.2197 -395.2197 -5.6780041 -6.7058377 -6.9077417 -3.4204329 -395.2197 0 2243800 -395.21984 -395.21984 -1.0870732 -1.1649277 -0.99002554 -1.1062663 -395.21984 0 2243900 -395.21984 -395.21984 -0.82906777 -1.240376 -0.54742076 -0.69940652 -395.21984 0 2244000 -395.21984 -395.21984 -0.27124196 -0.56348275 0.17236453 -0.42260767 -395.21984 0 2244100 -395.21984 -395.21984 -0.1071442 0.064829561 -0.045541999 -0.34072016 -395.21984 0 2244200 -395.21984 -395.21984 -0.092141129 -0.12243335 -0.033036574 -0.12095346 -395.21984 0 2244300 -395.21984 -395.21984 0.0035347348 -0.03541173 0.049845417 -0.0038294829 -395.21984 0 2244400 -395.21984 -395.21984 -9.6778962e-05 -0.014735177 0.0080046233 0.0064402171 -395.21984 0 2244500 -395.21984 -395.21984 -0.0016382228 -0.00089391803 -0.0021286483 -0.0018921021 -395.21984 0 2244600 -395.21984 -395.21984 -1.9693998e-05 0.00010802063 -2.9730804e-05 -0.00013737182 -395.21984 0 2244622 -395.21984 -395.21984 -6.1040587e-05 -7.9232054e-05 -9.8687434e-05 -5.2022727e-06 -395.21984 0 Loop time of 1.10419 on 1 procs for 959 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.218306018 -395.219843257 -395.219843257 Force two-norm initial, final = 0.579213 1.77904e-07 Force max component initial, final = 0.347941 1.18413e-07 Final line search alpha, max atom move = 1 1.18413e-07 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94567 | 0.94567 | 0.94567 | 0.0 | 85.64 Neigh | 0.042607 | 0.042607 | 0.042607 | 0.0 | 3.86 Comm | 0.026302 | 0.026302 | 0.026302 | 0.0 | 2.38 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00091696 | 0.00091696 | 0.00091696 | 0.0 | 0.08 Other | | 0.08848 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 92 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2244622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2244622 -395.25114 -395.25114 -187.04501 -144.39149 -241.32246 -175.42109 -395.25114 0 2244700 -395.25164 -395.25164 -3.9670702 -14.220114 1.3075999 1.0113038 -395.25164 0 2244800 -395.25165 -395.25165 0.71867006 1.9260516 -0.48475415 0.71471277 -395.25165 0 2244900 -395.25165 -395.25165 -0.99413232 -0.43754834 -1.901348 -0.64350064 -395.25165 0 2245000 -395.25165 -395.25165 0.14460741 0.069032991 0.23989208 0.12489717 -395.25165 0 2245100 -395.25165 -395.25165 0.0045868539 0.013662663 0.001415264 -0.0013173652 -395.25165 0 2245200 -395.25165 -395.25165 0.015143241 0.0038609279 0.018973133 0.02259566 -395.25165 0 2245300 -395.25165 -395.25165 0.00040309448 0.00065878304 0.000264351 0.00028614939 -395.25165 0 2245400 -395.25165 -395.25165 1.0658504e-05 1.1111898e-05 1.2087034e-05 8.7765802e-06 -395.25165 0 2245500 -395.25165 -395.25165 -2.089495e-08 -1.9411884e-08 -2.4832127e-08 -1.844084e-08 -395.25165 0 2245600 -395.25165 -395.25165 -4.3706467e-09 2.009587e-09 -4.374759e-09 -1.0746768e-08 -395.25165 0 2245607 -395.25165 -395.25165 -1.9938862e-09 -2.2338996e-09 -1.7178201e-09 -2.0299388e-09 -395.25165 0 Loop time of 1.1606 on 1 procs for 985 steps with 116 atoms 79.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.251143055 -395.251654942 -395.251654942 Force two-norm initial, final = 0.402373 4.62621e-12 Force max component initial, final = 0.289522 2.67942e-12 Final line search alpha, max atom move = 1 2.67942e-12 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.022 | 1.022 | 1.022 | 0.0 | 88.05 Neigh | 0.026852 | 0.026852 | 0.026852 | 0.0 | 2.31 Comm | 0.024697 | 0.024697 | 0.024697 | 0.0 | 2.13 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.08 Other | | 0.086 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 66 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 : 2245607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2245607 -395.27058 -395.27058 -118.33892 -69.537923 -178.3409 -107.13792 -395.27058 0 2245700 -395.27077 -395.27077 -0.5070124 -0.51478518 -0.45572297 -0.55052905 -395.27077 0 2245800 -395.27077 -395.27077 1.0646894 1.959568 0.89934384 0.3351564 -395.27077 0 2245900 -395.27077 -395.27077 -0.24760138 -0.18113376 -0.71240836 0.15073797 -395.27077 0 2246000 -395.27077 -395.27077 0.00086747683 0.0029329083 -0.0056684869 0.0053380092 -395.27077 0 2246100 -395.27077 -395.27077 0.00057250075 -0.00034505666 0.00027245597 0.001790103 -395.27077 0 2246200 -395.27077 -395.27077 0.00047955795 0.00086684431 0.0011207052 -0.00054887564 -395.27077 0 2246300 -395.27077 -395.27077 0.00067822532 0.00067274066 -3.9520757e-05 0.0014014561 -395.27077 0 2246400 -395.27077 -395.27077 1.0730719e-07 3.2703415e-07 -1.8392538e-07 1.788128e-07 -395.27077 0 2246500 -395.27077 -395.27077 3.1800553e-09 5.2257899e-11 8.9909664e-09 4.9694154e-10 -395.27077 0 2246510 -395.27077 -395.27077 -2.5205266e-09 -1.683474e-08 1.5786795e-09 7.6944801e-09 -395.27077 0 Loop time of 1.05372 on 1 procs for 903 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.270581752 -395.270773973 -395.270773973 Force two-norm initial, final = 0.265535 3.76147e-11 Force max component initial, final = 0.213904 2.01877e-11 Final line search alpha, max atom move = 1 2.01877e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92704 | 0.92704 | 0.92704 | 0.0 | 87.98 Neigh | 0.011415 | 0.011415 | 0.011415 | 0.0 | 1.08 Comm | 0.028659 | 0.028659 | 0.028659 | 0.0 | 2.72 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.02 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.08 Other | | 0.08561 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 2246510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2246510 -395.27615 -395.27615 -38.889695 37.022043 -116.83362 -36.857511 -395.27615 0 2246600 -395.2762 -395.2762 -0.81284721 -0.93443468 -1.6630524 0.15894543 -395.2762 0 2246700 -395.2762 -395.2762 -0.69617294 -0.084744582 -0.82020802 -1.1835662 -395.2762 0 2246800 -395.2762 -395.2762 -0.38303101 -0.27305298 -0.58014255 -0.2958975 -395.2762 0 2246900 -395.2762 -395.2762 -0.4040678 -0.40186927 -0.62719586 -0.18313826 -395.2762 0 2247000 -395.2762 -395.2762 -0.32860403 -0.57170627 -0.029119691 -0.38498613 -395.2762 0 2247100 -395.2762 -395.2762 -0.036183703 -0.059127368 -0.023281871 -0.02614187 -395.2762 0 2247200 -395.2762 -395.2762 -0.0028084699 -0.0034222158 -0.0024511164 -0.0025520774 -395.2762 0 2247300 -395.2762 -395.2762 -0.00020117199 -0.00019816192 -9.1811989e-05 -0.00031354205 -395.2762 0 2247400 -395.2762 -395.2762 -5.8917229e-07 -9.1227606e-07 -6.192361e-08 -7.9331719e-07 -395.2762 0 2247500 -395.2762 -395.2762 1.6374231e-07 1.2665763e-07 1.9373393e-07 1.7083536e-07 -395.2762 0 2247600 -395.2762 -395.2762 3.0548928e-08 2.730531e-08 3.2571627e-08 3.1769848e-08 -395.2762 0 2247700 -395.2762 -395.2762 1.7272091e-10 2.236483e-09 -1.668824e-09 -4.9496263e-11 -395.2762 0 2247727 -395.2762 -395.2762 2.0780337e-09 2.0976077e-09 1.5358796e-09 2.6006139e-09 -395.2762 0 Loop time of 1.12661 on 1 procs for 1217 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.276152568 -395.276198326 -395.276198326 Force two-norm initial, final = 0.154201 4.54289e-12 Force max component initial, final = 0.140107 3.11854e-12 Final line search alpha, max atom move = 1 3.11854e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.004 | 1.004 | 1.004 | 0.0 | 89.11 Neigh | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.06 Comm | 0.029301 | 0.029301 | 0.029301 | 0.0 | 2.60 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.11 Other | | 0.09116 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 2247727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2247727 -395.267 -395.267 76.370754 197.58809 -55.790752 87.314919 -395.267 0 2247800 -395.26717 -395.26717 -0.27151717 -0.22214077 -0.31112797 -0.28128276 -395.26717 0 2247900 -395.26718 -395.26718 3.8862506 6.2944825 0.7422179 4.6220515 -395.26718 0 2248000 -395.26718 -395.26718 0.058420027 0.14578356 0.0036392346 0.025837287 -395.26718 0 2248100 -395.26718 -395.26718 0.027835536 0.041491076 0.045616342 -0.0036008102 -395.26718 0 2248154 -395.26718 -395.26718 -0.018021764 0.0097120127 -0.0094864907 -0.054290814 -395.26718 0 Loop time of 0.55158 on 1 procs for 427 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267003038 -395.26717664 -395.26717664 Force two-norm initial, final = 0.269545 0.000107459 Force max component initial, final = 0.236934 6.51054e-05 Final line search alpha, max atom move = 1 6.51054e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49884 | 0.49884 | 0.49884 | 0.0 | 90.44 Neigh | 0.010192 | 0.010192 | 0.010192 | 0.0 | 1.85 Comm | 0.010743 | 0.010743 | 0.010743 | 0.0 | 1.95 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.02 Modify | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.07 Other | | 0.03134 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2248154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2248154 -395.24066 -395.24066 208.37028 373.81356 -2.1738484 253.47112 -395.24066 0 2248200 -395.24161 -395.24161 3.1782373 15.450191 -3.4526378 -2.4628418 -395.24161 0 2248300 -395.24166 -395.24166 -0.16769935 -0.24261538 -0.11652413 -0.14395853 -395.24166 0 2248400 -395.24166 -395.24166 0.79216645 1.3391472 -0.12406091 1.1614131 -395.24166 0 2248500 -395.24166 -395.24166 -0.047368312 0.074681021 -0.080010084 -0.13677587 -395.24166 0 2248600 -395.24166 -395.24166 0.00184091 0.0022862311 0.00080188176 0.0024346171 -395.24166 0 2248700 -395.24166 -395.24166 0.0012079955 0.0010272381 0.0022226165 0.000374132 -395.24166 0 2248800 -395.24166 -395.24166 0.0011129141 -0.00076155443 0.0027336487 0.0013666479 -395.24166 0 2248900 -395.24166 -395.24166 3.4718577e-06 1.7206783e-05 -5.1158082e-05 4.4366872e-05 -395.24166 0 2249000 -395.24166 -395.24166 1.1443812e-05 1.1593674e-05 1.0207017e-05 1.2530745e-05 -395.24166 0 2249072 -395.24166 -395.24166 -1.646594e-07 -5.3319336e-07 5.3245037e-07 -4.9323521e-07 -395.24166 0 Loop time of 1.04098 on 1 procs for 918 steps with 116 atoms 84.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240664517 -395.241661527 -395.241661527 Force two-norm initial, final = 0.548887 1.08473e-09 Force max component initial, final = 0.448302 6.39396e-10 Final line search alpha, max atom move = 1 6.39396e-10 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91467 | 0.91467 | 0.91467 | 0.0 | 87.87 Neigh | 0.018887 | 0.018887 | 0.018887 | 0.0 | 1.81 Comm | 0.023908 | 0.023908 | 0.023908 | 0.0 | 2.30 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.10 Other | | 0.08231 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 2249072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2249072 -395.19494 -395.19494 314.10204 501.39022 38.741027 402.17488 -395.19494 0 2249100 -395.19699 -395.19699 5.8200532 13.017071 -3.9824331 8.425522 -395.19699 0 2249200 -395.19721 -395.19721 -2.9391163 7.8471639 -10.015622 -6.6488909 -395.19721 0 2249300 -395.19722 -395.19722 1.8638583 1.2116474 2.7451524 1.6347749 -395.19722 0 2249400 -395.19722 -395.19722 0.23111623 0.85136993 -0.1688212 0.010799953 -395.19722 0 2249500 -395.19722 -395.19722 0.11719541 0.089655421 0.20341974 0.058511067 -395.19722 0 2249600 -395.19722 -395.19722 0.086794607 0.10103315 0.15434761 0.0050030589 -395.19722 0 2249700 -395.19722 -395.19722 0.095578813 0.12129159 0.08980197 0.075642876 -395.19722 0 2249800 -395.19722 -395.19722 0.052541897 0.094000205 0.07030377 -0.0066782851 -395.19722 0 2249848 -395.19722 -395.19722 0.014258967 0.016141965 0.036238402 -0.0096034671 -395.19722 0 Loop time of 1.15075 on 1 procs for 776 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.194941934 -395.197224068 -395.197224068 Force two-norm initial, final = 0.785353 5.04719e-05 Force max component initial, final = 0.60147 4.35009e-05 Final line search alpha, max atom move = 1 4.35009e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0092 | 1.0092 | 1.0092 | 0.0 | 87.70 Neigh | 0.046796 | 0.046796 | 0.046796 | 0.0 | 4.07 Comm | 0.020786 | 0.020786 | 0.020786 | 0.0 | 1.81 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.02 Modify | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.06 Other | | 0.07301 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 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 : 2249848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2249848 -395.13224 -395.13224 322.34109 431.89555 61.359695 473.76802 -395.13224 0 2249900 -395.13545 -395.13545 6.2745373 -9.0547075 10.090007 17.788312 -395.13545 0 2250000 -395.13554 -395.13554 -0.76746265 -2.5160776 -1.5503142 1.7640039 -395.13554 0 2250100 -395.13555 -395.13555 -0.28221155 -0.4278086 -0.57601526 0.15718921 -395.13555 0 2250200 -395.13555 -395.13555 -0.01951882 -0.068168867 -0.04213244 0.051744847 -395.13555 0 2250300 -395.13555 -395.13555 -0.030083323 -0.39358401 -0.07477889 0.37811293 -395.13555 0 2250400 -395.13555 -395.13555 0.0009098185 0.0025311745 0.0018433602 -0.0016450792 -395.13555 0 2250500 -395.13555 -395.13555 3.7735649e-05 4.5252789e-05 3.1443603e-05 3.6510553e-05 -395.13555 0 2250600 -395.13555 -395.13555 -3.2256724e-07 -5.1166185e-07 -4.1404115e-07 -4.1998736e-08 -395.13555 0 2250700 -395.13555 -395.13555 6.0039994e-09 3.0557914e-09 6.4693628e-09 8.486844e-09 -395.13555 0 2250745 -395.13555 -395.13555 -1.6135792e-09 9.0855911e-10 -3.8323717e-09 -1.916925e-09 -395.13555 0 Loop time of 1.35023 on 1 procs for 897 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.13223723 -395.135546689 -395.135546689 Force two-norm initial, final = 0.791742 6.01337e-12 Force max component initial, final = 0.568578 4.6023e-12 Final line search alpha, max atom move = 1 4.6023e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1572 | 1.1572 | 1.1572 | 0.0 | 85.70 Neigh | 0.024857 | 0.024857 | 0.024857 | 0.0 | 1.84 Comm | 0.040439 | 0.040439 | 0.040439 | 0.0 | 2.99 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.016682 | 0.016682 | 0.016682 | 0.0 | 1.24 Other | | 0.1109 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 2250745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2250745 -395.06014 -395.06014 296.65241 251.92371 97.484735 540.54877 -395.06014 0 2250800 -395.06522 -395.06522 -51.687397 -69.992037 -67.622214 -17.447941 -395.06522 0 2250900 -395.06551 -395.06551 -10.897986 -7.228126 -21.142354 -4.3234783 -395.06551 0 2251000 -395.06553 -395.06553 -0.62203183 -0.89297618 -2.0098453 1.036726 -395.06553 0 2251100 -395.06553 -395.06553 0.064307205 0.12940155 0.068907182 -0.0053871197 -395.06553 0 2251200 -395.06553 -395.06553 -0.068568628 -0.074297606 -0.073262293 -0.058145984 -395.06553 0 2251300 -395.06553 -395.06553 -0.064019412 -0.034822507 0.013920565 -0.17115629 -395.06553 0 2251380 -395.06553 -395.06553 -0.020567468 -0.041169977 -0.025969365 0.0054369381 -395.06553 0 Loop time of 0.72178 on 1 procs for 635 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 = -395.060144406 -395.06552634 -395.06552634 Force two-norm initial, final = 0.753216 7.0868e-05 Force max component initial, final = 0.649018 4.94562e-05 Final line search alpha, max atom move = 1 4.94562e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59116 | 0.59116 | 0.59116 | 0.0 | 81.90 Neigh | 0.050676 | 0.050676 | 0.050676 | 0.0 | 7.02 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 2.92 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.09 Other | | 0.0581 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 106 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 : 2251380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2251380 -394.99277 -394.99277 249.77535 40.021174 141.71742 567.58745 -394.99277 0 2251400 -394.99861 -394.99861 38.823026 59.927575 24.344423 32.197081 -394.99861 0 2251500 -394.99966 -394.99966 -7.9680377 -0.48072989 -30.380941 6.9575583 -394.99966 0 2251600 -394.99972 -394.99972 -0.075333416 -2.3752495 3.7460524 -1.5968031 -394.99972 0 2251700 -394.99972 -394.99972 0.18682276 0.37253354 -0.1340777 0.32201245 -394.99972 0 2251800 -394.99972 -394.99972 0.35999519 -0.45855032 0.77723497 0.76130093 -394.99972 0 2251900 -394.99972 -394.99972 0.009075084 0.0093313143 -0.0019835086 0.019877446 -394.99972 0 2252000 -394.99972 -394.99972 0.020777482 0.017790241 -0.0074796939 0.052021898 -394.99972 0 2252100 -394.99972 -394.99972 -0.00092025537 0.0016078074 -0.0035905724 -0.00077800108 -394.99972 0 2252200 -394.99972 -394.99972 0.00012415057 0.00012583969 9.2226592e-05 0.00015438543 -394.99972 0 2252300 -394.99972 -394.99972 5.4565926e-06 6.115798e-06 4.7160621e-06 5.5379177e-06 -394.99972 0 2252400 -394.99972 -394.99972 -1.4112733e-07 -9.1798985e-08 -1.0584827e-07 -2.2573475e-07 -394.99972 0 2252414 -394.99972 -394.99972 -5.1058812e-09 -3.2319233e-09 -3.7003311e-09 -8.3853892e-09 -394.99972 0 Loop time of 1.37389 on 1 procs for 1034 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.992773747 -394.999724896 -394.999724896 Force two-norm initial, final = 0.738275 1.34082e-11 Force max component initial, final = 0.681857 1.00722e-11 Final line search alpha, max atom move = 1 1.00722e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1831 | 1.1831 | 1.1831 | 0.0 | 86.11 Neigh | 0.045129 | 0.045129 | 0.045129 | 0.0 | 3.28 Comm | 0.030211 | 0.030211 | 0.030211 | 0.0 | 2.20 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.02 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.08 Other | | 0.1141 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 2252414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2252414 -394.93362 -394.93362 92.506746 -201.02924 116.83827 361.71121 -394.93362 0 2252500 -394.93692 -394.93692 1.7964823 5.17122 -5.8162837 6.0345106 -394.93692 0 2252600 -394.93697 -394.93697 2.0620506 1.8662339 2.2089384 2.1109793 -394.93697 0 2252700 -394.93697 -394.93697 -0.93566877 -0.89803056 0.11452256 -2.0234983 -394.93697 0 2252800 -394.93697 -394.93697 -0.081943646 -0.052876925 -0.04046985 -0.15248416 -394.93697 0 2252900 -394.93697 -394.93697 -0.35270374 -0.55469941 -0.45611061 -0.047301208 -394.93697 0 2253000 -394.93697 -394.93697 -0.21561085 -0.32744847 -0.36766579 0.048281707 -394.93697 0 2253100 -394.93697 -394.93697 -0.11396417 -0.13399627 -0.24627137 0.038375137 -394.93697 0 2253200 -394.93697 -394.93697 -0.0094798652 0.18146887 -0.15404372 -0.055864745 -394.93697 0 2253300 -394.93697 -394.93697 0.20196304 0.26131477 0.11912574 0.22544862 -394.93697 0 2253368 -394.93697 -394.93697 -0.0085736983 -0.0046258256 0.0070687996 -0.028164069 -394.93697 0 Loop time of 1.09581 on 1 procs for 954 steps with 116 atoms 90.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.933621001 -394.936967503 -394.936967503 Force two-norm initial, final = 0.542047 3.63211e-05 Force max component initial, final = 0.434775 3.38448e-05 Final line search alpha, max atom move = 1 3.38448e-05 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93065 | 0.93065 | 0.93065 | 0.0 | 84.93 Neigh | 0.041269 | 0.041269 | 0.041269 | 0.0 | 3.77 Comm | 0.027905 | 0.027905 | 0.027905 | 0.0 | 2.55 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.02 Modify | 0.00098443 | 0.00098443 | 0.00098443 | 0.0 | 0.09 Other | | 0.09479 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 2253368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2253368 -394.87201 -394.87201 49.494996 -237.15237 97.291516 288.34584 -394.87201 0 2253400 -394.87436 -394.87436 0.61211656 -7.267077 -15.219967 24.323394 -394.87436 0 2253500 -394.87451 -394.87451 5.1843056 5.5868894 3.5525384 6.413489 -394.87451 0 2253600 -394.87451 -394.87451 0.32742708 0.29366261 0.093125924 0.59549269 -394.87451 0 2253700 -394.87451 -394.87451 -0.0071759978 0.004485129 -0.0040608522 -0.02195227 -394.87451 0 2253800 -394.87451 -394.87451 -0.011575863 -0.0054911326 -0.0013070842 -0.027929373 -394.87451 0 2253900 -394.87451 -394.87451 -0.0067395977 -0.031924847 0.0081175341 0.0035885204 -394.87451 0 2254000 -394.87451 -394.87451 -0.0019196658 -0.017759883 0.021044022 -0.0090431363 -394.87451 0 2254100 -394.87451 -394.87451 -0.0024853483 -0.0027420429 -0.0047168763 2.8742239e-06 -394.87451 0 2254200 -394.87451 -394.87451 4.454431e-05 -4.9944001e-05 -0.00055629448 0.00073987141 -394.87451 0 2254235 -394.87451 -394.87451 -3.0769641e-05 0.00011141272 -7.0958903e-05 -0.00013276274 -394.87451 0 Loop time of 1.79875 on 1 procs for 867 steps with 116 atoms 51.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.872009237 -394.874514467 -394.874514467 Force two-norm initial, final = 0.486136 2.2572e-07 Force max component initial, final = 0.34667 1.59587e-07 Final line search alpha, max atom move = 1 1.59587e-07 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5405 | 1.5405 | 1.5405 | 0.0 | 85.64 Neigh | 0.029269 | 0.029269 | 0.029269 | 0.0 | 1.63 Comm | 0.073906 | 0.073906 | 0.073906 | 0.0 | 4.11 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.05 Other | | 0.1539 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 70 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 : 2254235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2254235 -394.81405 -394.81405 92.827098 -127.72964 88.422726 317.78821 -394.81405 0 2254300 -394.81683 -394.81683 10.796057 -2.0382889 30.80087 3.6255898 -394.81683 0 2254400 -394.8169 -394.8169 0.56912627 -2.637798 3.4724427 0.87273406 -394.8169 0 2254500 -394.8169 -394.8169 0.28948431 0.26468837 0.22919513 0.37456944 -394.8169 0 2254600 -394.8169 -394.8169 0.035756958 0.049443169 0.059099188 -0.0012714822 -394.8169 0 2254700 -394.8169 -394.8169 0.025987761 0.0024143104 0.063544251 0.012004723 -394.8169 0 2254800 -394.8169 -394.8169 0.015185461 0.03960795 -0.0096105583 0.01555899 -394.8169 0 2254900 -394.8169 -394.8169 0.012737888 -0.0059703592 0.023767065 0.020416959 -394.8169 0 2255000 -394.8169 -394.8169 0.00010608808 -0.0018569793 -0.0014361337 0.0036113772 -394.8169 0 2255100 -394.8169 -394.8169 -4.9391921e-06 -4.3853595e-06 -2.0907146e-06 -8.3415021e-06 -394.8169 0 2255200 -394.8169 -394.8169 -2.256549e-07 -2.4976856e-07 -2.353944e-07 -1.9180175e-07 -394.8169 0 2255300 -394.8169 -394.8169 -2.5623648e-08 -3.0204927e-09 -2.1167328e-08 -5.2683122e-08 -394.8169 0 2255329 -394.8169 -394.8169 1.7824506e-09 1.975493e-09 2.182827e-09 1.189032e-09 -394.8169 0 Loop time of 1.23829 on 1 procs for 1094 steps with 116 atoms 85.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.814049803 -394.816904395 -394.816904395 Force two-norm initial, final = 0.452833 4.41391e-12 Force max component initial, final = 0.382136 2.62502e-12 Final line search alpha, max atom move = 1 2.62502e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 85.76 Neigh | 0.032827 | 0.032827 | 0.032827 | 0.0 | 2.65 Comm | 0.028494 | 0.028494 | 0.028494 | 0.0 | 2.30 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.02 Modify | 0.00099516 | 0.00099516 | 0.00099516 | 0.0 | 0.08 Other | | 0.1138 | | | 9.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 79 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 : 2255329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2255329 -394.76512 -394.76512 129.59297 -44.119718 80.850251 352.04839 -394.76512 0 2255400 -394.7682 -394.7682 -3.5883392 -3.6048859 -3.4547203 -3.7054114 -394.7682 0 2255500 -394.76824 -394.76824 -1.3065084 -1.059036 0.57306387 -3.4335532 -394.76824 0 2255600 -394.76824 -394.76824 -1.7709069 -2.5209813 0.9091523 -3.7008917 -394.76824 0 2255700 -394.76824 -394.76824 -0.027944297 -0.038376105 -0.024013468 -0.021443318 -394.76824 0 2255800 -394.76824 -394.76824 -0.020506382 -0.01483677 -0.014320246 -0.03236213 -394.76824 0 2255871 -394.76824 -394.76824 -0.0011184233 -0.0058949446 0.019571265 -0.01703159 -394.76824 0 Loop time of 0.538331 on 1 procs for 542 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 = -394.765121209 -394.768239906 -394.768239906 Force two-norm initial, final = 0.465935 3.20817e-05 Force max component initial, final = 0.423439 2.35445e-05 Final line search alpha, max atom move = 1 2.35445e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44996 | 0.44996 | 0.44996 | 0.0 | 83.58 Neigh | 0.032261 | 0.032261 | 0.032261 | 0.0 | 5.99 Comm | 0.015063 | 0.015063 | 0.015063 | 0.0 | 2.80 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.02 Modify | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.10 Other | | 0.04043 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 2255871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2255871 -394.72725 -394.72725 151.25169 9.2284024 67.505572 377.02109 -394.72725 0 2255900 -394.73013 -394.73013 71.154114 53.373188 82.249658 77.839495 -394.73013 0 2256000 -394.7303 -394.7303 4.1843295 4.658044 3.5463649 4.3485797 -394.7303 0 2256100 -394.73031 -394.73031 -0.64311942 -1.7067745 -0.79956939 0.57698566 -394.73031 0 2256200 -394.73031 -394.73031 -0.62410056 -1.1462121 0.27252245 -0.99861204 -394.73031 0 2256300 -394.73031 -394.73031 -0.29499338 -0.21918972 -0.52695735 -0.13883306 -394.73031 0 2256400 -394.73031 -394.73031 0.036742989 0.057455152 0.020525998 0.032247819 -394.73031 0 2256500 -394.73031 -394.73031 0.007863786 0.010711081 -0.0025025772 0.015382854 -394.73031 0 2256600 -394.73031 -394.73031 -0.00070582792 -0.00071515818 -0.00074893261 -0.00065339298 -394.73031 0 2256700 -394.73031 -394.73031 -5.7176707e-07 1.5435595e-06 -2.615116e-06 -6.4374469e-07 -394.73031 0 2256800 -394.73031 -394.73031 6.1342183e-08 6.4538687e-08 8.7596445e-08 3.1891418e-08 -394.73031 0 2256900 -394.73031 -394.73031 5.9545744e-11 -1.8288829e-10 -2.0559038e-10 5.671159e-10 -394.73031 0 2256940 -394.73031 -394.73031 -4.6671017e-10 1.1151581e-09 -1.8868733e-09 -6.284153e-10 -394.73031 0 Loop time of 1.25198 on 1 procs for 1069 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.72725337 -394.730307738 -394.730307738 Force two-norm initial, final = 0.486033 2.88364e-12 Force max component initial, final = 0.453612 2.27079e-12 Final line search alpha, max atom move = 1 2.27079e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0781 | 1.0781 | 1.0781 | 0.0 | 86.12 Neigh | 0.030375 | 0.030375 | 0.030375 | 0.0 | 2.43 Comm | 0.026882 | 0.026882 | 0.026882 | 0.0 | 2.15 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.02 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.08 Other | | 0.1154 | | | 9.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 2256940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2256940 -394.70055 -394.70055 156.95474 40.372018 46.038768 384.45343 -394.70055 0 2257000 -394.70308 -394.70308 16.414299 34.98829 -11.008232 25.262839 -394.70308 0 2257100 -394.70317 -394.70317 -0.85338779 -0.53662453 -0.64421226 -1.3793266 -394.70317 0 2257200 -394.70317 -394.70317 0.28266858 -0.96410156 0.73439274 1.0777145 -394.70317 0 2257300 -394.70317 -394.70317 0.061512459 0.20761529 0.030142479 -0.053220397 -394.70317 0 2257400 -394.70317 -394.70317 -0.065256402 -0.012472032 -0.14271954 -0.040577633 -394.70317 0 2257500 -394.70317 -394.70317 -0.08320767 -0.04576576 -0.1148552 -0.089002048 -394.70317 0 2257600 -394.70317 -394.70317 -0.01530892 -0.0094487818 -0.03039485 -0.0060831284 -394.70317 0 2257700 -394.70317 -394.70317 0.00011040546 -0.0074859558 0.0085623251 -0.00074515286 -394.70317 0 2257800 -394.70317 -394.70317 0.00094888622 0.0071358222 0.0034298015 -0.0077189651 -394.70317 0 2257900 -394.70317 -394.70317 0.00030507391 0.00027881229 0.00020622955 0.0004301799 -394.70317 0 2258000 -394.70317 -394.70317 -1.6444402e-05 -3.3156504e-05 0.00027821829 -0.00029439499 -394.70317 0 2258100 -394.70317 -394.70317 1.1431477e-09 -1.7720167e-07 3.9036713e-07 -2.0973602e-07 -394.70317 0 2258144 -394.70317 -394.70317 4.3092964e-09 -3.6820355e-08 9.5250236e-08 -4.5501992e-08 -394.70317 0 Loop time of 1.62679 on 1 procs for 1204 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.70055343 -394.703172902 -394.703172902 Force two-norm initial, final = 0.48837 1.42816e-10 Force max component initial, final = 0.462707 1.14675e-10 Final line search alpha, max atom move = 1 1.14675e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4142 | 1.4142 | 1.4142 | 0.0 | 86.93 Neigh | 0.043788 | 0.043788 | 0.043788 | 0.0 | 2.69 Comm | 0.033759 | 0.033759 | 0.033759 | 0.0 | 2.08 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.07 Other | | 0.1336 | | | 8.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 104 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 : 2258144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2258144 -394.68373 -394.68373 142.46577 49.790279 18.421594 359.18543 -394.68373 0 2258200 -394.68553 -394.68553 -27.92816 -33.457247 -20.27401 -30.053221 -394.68553 0 2258300 -394.68561 -394.68561 -1.2470976 -0.38726989 -1.1802151 -2.1738078 -394.68561 0 2258400 -394.68561 -394.68561 -0.25841008 -0.81973854 0.15184121 -0.1073329 -394.68561 0 2258500 -394.68561 -394.68561 0.29103519 0.29410597 0.29034011 0.28865949 -394.68561 0 2258600 -394.68561 -394.68561 0.00038937975 -0.073960748 -0.024973567 0.10010245 -394.68561 0 2258700 -394.68561 -394.68561 -0.00012977758 0.017925044 -0.030448616 0.01213424 -394.68561 0 2258800 -394.68561 -394.68561 0.006847896 0.003048298 0.011575254 0.0059201357 -394.68561 0 2258900 -394.68561 -394.68561 0.011990061 0.018998533 0.0063264893 0.010645161 -394.68561 0 2259000 -394.68561 -394.68561 0.0067111465 0.0084172021 0.0044631413 0.0072530961 -394.68561 0 2259100 -394.68561 -394.68561 0.0058964875 0.0031077354 0.0084068085 0.0061749187 -394.68561 0 2259200 -394.68561 -394.68561 -0.00041050208 -0.00041750152 -0.00043252024 -0.00038148449 -394.68561 0 2259300 -394.68561 -394.68561 5.2985163e-06 6.4530773e-06 3.6681221e-06 5.7743496e-06 -394.68561 0 2259400 -394.68561 -394.68561 -2.5361749e-08 -2.3740412e-08 -1.0556217e-08 -4.1788619e-08 -394.68561 0 2259500 -394.68561 -394.68561 1.0941452e-08 1.0759045e-08 1.1712232e-08 1.035308e-08 -394.68561 0 2259575 -394.68561 -394.68561 -1.136053e-10 -8.8351025e-11 -1.0063111e-09 7.5384625e-10 -394.68561 0 Loop time of 2.10911 on 1 procs for 1431 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.683732658 -394.685610354 -394.685610354 Force two-norm initial, final = 0.45135 1.74884e-12 Force max component initial, final = 0.432438 1.21194e-12 Final line search alpha, max atom move = 1 1.21194e-12 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8381 | 1.8381 | 1.8381 | 0.0 | 87.15 Neigh | 0.038384 | 0.038384 | 0.038384 | 0.0 | 1.82 Comm | 0.044396 | 0.044396 | 0.044396 | 0.0 | 2.10 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.02 Modify | 0.0017421 | 0.0017421 | 0.0017421 | 0.0 | 0.08 Other | | 0.1862 | | | 8.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15649 ave 15649 max 15649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15649 Ave neighs/atom = 134.905 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 : 2259575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2259575 -394.67437 -394.67437 99.741507 29.950131 -11.289032 280.56342 -394.67437 0 2259600 -394.67525 -394.67525 -47.162773 -60.725224 -38.787731 -41.975365 -394.67525 0 2259700 -394.67537 -394.67537 -6.4275502 -6.135836 -7.9972581 -5.1495567 -394.67537 0 2259800 -394.67538 -394.67538 -0.1908833 -0.013075041 -1.4208734 0.86129857 -394.67538 0 2259900 -394.67538 -394.67538 -0.41440844 -0.36634295 -0.26160172 -0.61528065 -394.67538 0 2260000 -394.67538 -394.67538 -0.047229248 -0.11719666 -0.036240129 0.011749047 -394.67538 0 2260100 -394.67538 -394.67538 -0.0083394421 -0.012919399 0.00039947984 -0.012498407 -394.67538 0 2260200 -394.67538 -394.67538 -0.00051969101 0.0053400151 -0.0072818399 0.00038275176 -394.67538 0 2260300 -394.67538 -394.67538 1.1198612e-05 7.0595256e-05 -0.00015417458 0.00011717516 -394.67538 0 2260400 -394.67538 -394.67538 1.0426933e-05 -8.7757594e-06 1.7576602e-05 2.2479956e-05 -394.67538 0 2260500 -394.67538 -394.67538 2.118891e-07 2.9476492e-07 5.9438406e-08 2.8146396e-07 -394.67538 0 2260600 -394.67538 -394.67538 -3.0381593e-08 -2.653269e-08 -4.2948508e-08 -2.166358e-08 -394.67538 0 2260646 -394.67538 -394.67538 -2.199816e-09 -1.9221351e-09 -1.3690064e-09 -3.3083066e-09 -394.67538 0 Loop time of 1.31359 on 1 procs for 1071 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.674372742 -394.675380573 -394.675380573 Force two-norm initial, final = 0.349446 5.29085e-12 Force max component initial, final = 0.337877 3.98381e-12 Final line search alpha, max atom move = 1 3.98381e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 84.52 Neigh | 0.049779 | 0.049779 | 0.049779 | 0.0 | 3.79 Comm | 0.049308 | 0.049308 | 0.049308 | 0.0 | 3.75 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.02 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.09 Other | | 0.1028 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15609 ave 15609 max 15609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15609 Ave neighs/atom = 134.56 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 : 2260646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2260646 -394.66976 -394.66976 46.276355 2.1534554 -34.011245 170.68686 -394.66976 0 2260700 -394.67009 -394.67009 -1.2926509 -1.5328258 -1.7723297 -0.57279714 -394.67009 0 2260800 -394.67011 -394.67011 0.52956243 0.50828874 1.0390472 0.041351367 -394.67011 0 2260900 -394.67011 -394.67011 -0.11662396 0.010437105 -0.026156845 -0.33415214 -394.67011 0 2261000 -394.67011 -394.67011 0.65395986 1.3372043 0.019758086 0.60491722 -394.67011 0 2261100 -394.67011 -394.67011 -0.28367031 -0.11646711 -0.49403604 -0.24050778 -394.67011 0 2261200 -394.67011 -394.67011 -0.029370474 -0.045717207 -0.0053006613 -0.037093553 -394.67011 0 2261300 -394.67011 -394.67011 -0.0081941746 0.0046450827 -0.026285442 -0.0029421645 -394.67011 0 2261393 -394.67011 -394.67011 3.9458743e-05 0.0001859439 -0.00018825268 0.00012068501 -394.67011 0 Loop time of 1.09049 on 1 procs for 747 steps with 116 atoms 77.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.669755536 -394.67011205 -394.67011205 Force two-norm initial, final = 0.214933 5.72685e-07 Force max component initial, final = 0.205594 2.26789e-07 Final line search alpha, max atom move = 1 2.26789e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90277 | 0.90277 | 0.90277 | 0.0 | 82.79 Neigh | 0.019783 | 0.019783 | 0.019783 | 0.0 | 1.81 Comm | 0.038625 | 0.038625 | 0.038625 | 0.0 | 3.54 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00083923 | 0.00083923 | 0.00083923 | 0.0 | 0.08 Other | | 0.1283 | | | 11.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 2261393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2261393 -394.66814 -394.66814 13.438075 10.460291 -38.480873 68.334807 -394.66814 0 2261400 -394.66818 -394.66818 -10.219289 -6.9050086 -8.3172685 -15.435589 -394.66818 0 2261500 -394.6682 -394.6682 -0.15543014 -0.31294376 -0.12930268 -0.024043994 -394.6682 0 2261600 -394.6682 -394.6682 -0.22330014 -0.65200728 -0.15435078 0.13645764 -394.6682 0 2261700 -394.6682 -394.6682 -0.028504847 -0.1638478 0.21018078 -0.13184752 -394.6682 0 2261800 -394.6682 -394.6682 -0.059518244 -0.1227134 -0.13126747 0.075426137 -394.6682 0 2261900 -394.6682 -394.6682 0.24171964 0.38482588 0.2072836 0.13304943 -394.6682 0 2262000 -394.6682 -394.6682 0.010310942 0.018060413 0.028503367 -0.015630953 -394.6682 0 2262100 -394.6682 -394.6682 0.0049056109 0.0061102979 -0.0099672641 0.018573799 -394.6682 0 2262200 -394.6682 -394.6682 0.00026809966 0.00033446388 0.0002189308 0.00025090429 -394.6682 0 2262221 -394.6682 -394.6682 -0.0002710637 -0.0001771465 -0.00032278147 -0.00031326313 -394.6682 0 Loop time of 0.969136 on 1 procs for 828 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 = -394.668136001 -394.668200061 -394.668200061 Force two-norm initial, final = 0.0973071 6.27163e-07 Force max component initial, final = 0.0823175 3.88865e-07 Final line search alpha, max atom move = 1 3.88865e-07 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85161 | 0.85161 | 0.85161 | 0.0 | 87.87 Neigh | 0.010566 | 0.010566 | 0.010566 | 0.0 | 1.09 Comm | 0.024941 | 0.024941 | 0.024941 | 0.0 | 2.57 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.02 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.10 Other | | 0.08086 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 2262221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2262221 -394.66899 -394.66899 -5.2294836 42.885265 -31.243374 -27.330342 -394.66899 0 2262300 -394.66901 -394.66901 -0.50938559 4.6113762 -0.67485164 -5.4646813 -394.66901 0 2262400 -394.66901 -394.66901 -0.15931451 -0.22445272 -0.16463246 -0.088858343 -394.66901 0 2262500 -394.66901 -394.66901 0.0058483865 0.044525147 0.0005301873 -0.027510175 -394.66901 0 2262600 -394.66901 -394.66901 0.027870112 0.046597144 0.025098191 0.011915 -394.66901 0 2262700 -394.66901 -394.66901 0.01604144 -0.0062678804 0.02877752 0.02561468 -394.66901 0 2262800 -394.66901 -394.66901 0.012190972 0.0058636452 0.0055816595 0.025127611 -394.66901 0 2262900 -394.66901 -394.66901 0.0041341527 -0.0012716655 0.0072309396 0.0064431841 -394.66901 0 2263000 -394.66901 -394.66901 -3.6278394e-05 0.00021190744 -0.00019980233 -0.00012094029 -394.66901 0 2263100 -394.66901 -394.66901 -2.3090267e-08 2.8062365e-07 -2.621812e-07 -8.7713242e-08 -394.66901 0 2263186 -394.66901 -394.66901 6.9811907e-10 3.5649783e-09 1.4386923e-09 -2.9093134e-09 -394.66901 0 Loop time of 1.15783 on 1 procs for 965 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.668993408 -394.669014381 -394.669014381 Force two-norm initial, final = 0.0725906 7.54837e-12 Force max component initial, final = 0.051662 4.29421e-12 Final line search alpha, max atom move = 1 4.29421e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 88.19 Neigh | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.10 Comm | 0.027088 | 0.027088 | 0.027088 | 0.0 | 2.34 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.02 Modify | 0.0010562 | 0.0010562 | 0.0010562 | 0.0 | 0.09 Other | | 0.1073 | | | 9.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 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 : 2263186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2263186 -394.67291 -394.67291 -30.539785 63.924074 -27.204875 -128.33855 -394.67291 0 2263200 -394.67306 -394.67306 5.9372732 14.022721 -6.3293996 10.118499 -394.67306 0 2263300 -394.67311 -394.67311 0.45105079 -0.38284465 0.5051094 1.2308876 -394.67311 0 2263400 -394.67311 -394.67311 -1.0759427 -0.99131199 -1.0294051 -1.207111 -394.67311 0 2263500 -394.67311 -394.67311 -0.060595659 -0.59817807 0.11005188 0.30633921 -394.67311 0 2263600 -394.67311 -394.67311 -0.083251156 0.1197759 -0.17108887 -0.1984405 -394.67311 0 2263700 -394.67311 -394.67311 0.023960868 0.014639459 0.023466779 0.033776366 -394.67311 0 2263800 -394.67311 -394.67311 0.00018760136 0.00011584423 0.00052212383 -7.5163988e-05 -394.67311 0 2263900 -394.67311 -394.67311 -0.00016825081 -0.00024498822 -0.00011695023 -0.00014281399 -394.67311 0 2264000 -394.67311 -394.67311 2.0585918e-06 2.1277912e-06 1.9910541e-06 2.0569301e-06 -394.67311 0 2264100 -394.67311 -394.67311 2.3368655e-09 -1.6984225e-08 9.1431206e-09 1.4851701e-08 -394.67311 0 2264200 -394.67311 -394.67311 -8.4715298e-09 -1.4531441e-08 -3.5833472e-10 -1.0524814e-08 -394.67311 0 2264212 -394.67311 -394.67311 -7.5798837e-10 -6.7250967e-10 -5.0695315e-10 -1.0945023e-09 -394.67311 0 Loop time of 1.20194 on 1 procs for 1026 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 = -394.672905871 -394.673111904 -394.673111904 Force two-norm initial, final = 0.178945 3.04885e-12 Force max component initial, final = 0.154602 1.31858e-12 Final line search alpha, max atom move = 1 1.31858e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0353 | 1.0353 | 1.0353 | 0.0 | 86.14 Neigh | 0.02326 | 0.02326 | 0.02326 | 0.0 | 1.94 Comm | 0.030888 | 0.030888 | 0.030888 | 0.0 | 2.57 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.02 Modify | 0.0012054 | 0.0012054 | 0.0012054 | 0.0 | 0.10 Other | | 0.111 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 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 : 2264212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2264212 -394.68143 -394.68143 -80.111311 43.007551 -39.218646 -244.12284 -394.68143 0 2264300 -394.68215 -394.68215 0.97351566 1.8371512 -7.1846425 8.2680383 -394.68215 0 2264400 -394.68217 -394.68217 0.068503586 0.16673402 -0.14614366 0.1849204 -394.68217 0 2264500 -394.68217 -394.68217 -0.26071665 -0.18710466 -0.37326044 -0.22178485 -394.68217 0 2264600 -394.68217 -394.68217 -0.016861175 -0.019279249 -0.019410361 -0.011893914 -394.68217 0 2264700 -394.68217 -394.68217 0.0058028101 0.013241751 0.0013592085 0.0028074704 -394.68217 0 2264800 -394.68217 -394.68217 -0.00073208113 -0.00014780118 -0.00097955961 -0.0010688826 -394.68217 0 2264900 -394.68217 -394.68217 -0.00015252899 -0.00015154412 -0.00019686723 -0.00010917563 -394.68217 0 2265000 -394.68217 -394.68217 0.00010389404 9.5131807e-05 0.00010820497 0.00010834533 -394.68217 0 2265100 -394.68217 -394.68217 1.0526161e-05 1.7699987e-05 6.540599e-06 7.337898e-06 -394.68217 0 2265200 -394.68217 -394.68217 1.9597221e-06 -1.5560883e-05 1.3356007e-05 8.0840426e-06 -394.68217 0 2265300 -394.68217 -394.68217 1.1854614e-06 1.684283e-07 2.1223247e-06 1.2656312e-06 -394.68217 0 2265400 -394.68217 -394.68217 -4.0095217e-08 -3.2287064e-08 -4.3977588e-08 -4.4020999e-08 -394.68217 0 2265500 -394.68217 -394.68217 1.1285698e-10 1.8741959e-09 2.0484521e-09 -3.584077e-09 -394.68217 0 2265542 -394.68217 -394.68217 1.024757e-09 2.9459785e-09 4.1527708e-09 -4.0244784e-09 -394.68217 0 Loop time of 1.58177 on 1 procs for 1330 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.68142686 -394.682167562 -394.682167562 Force two-norm initial, final = 0.308728 8.14676e-12 Force max component initial, final = 0.294061 5.00152e-12 Final line search alpha, max atom move = 1 5.00152e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.366 | 1.366 | 1.366 | 0.0 | 86.36 Neigh | 0.039763 | 0.039763 | 0.039763 | 0.0 | 2.51 Comm | 0.034976 | 0.034976 | 0.034976 | 0.0 | 2.21 Output | 0.012497 | 0.012497 | 0.012497 | 0.0 | 0.79 Modify | 0.0012877 | 0.0012877 | 0.0012877 | 0.0 | 0.08 Other | | 0.1273 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 2265542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2265542 -394.69727 -394.69727 -145.11139 -2.1435831 -63.738391 -369.45218 -394.69727 0 2265600 -394.69897 -394.69897 13.751532 17.571749 20.039124 3.6437236 -394.69897 0 2265700 -394.69904 -394.69904 0.38612506 -0.61666853 2.1498083 -0.37476462 -394.69904 0 2265800 -394.69904 -394.69904 0.15127564 0.05305618 0.18551327 0.21525747 -394.69904 0 2265900 -394.69904 -394.69904 0.16737856 0.29301271 0.059269758 0.14985322 -394.69904 0 2265994 -394.69904 -394.69904 0.0032362391 0.0014671112 -0.0074990853 0.015740691 -394.69904 0 Loop time of 0.48748 on 1 procs for 452 steps with 116 atoms 92.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.697274655 -394.69903995 -394.69903995 Force two-norm initial, final = 0.461454 4.13709e-05 Force max component initial, final = 0.444956 1.89593e-05 Final line search alpha, max atom move = 1 1.89593e-05 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40288 | 0.40288 | 0.40288 | 0.0 | 82.65 Neigh | 0.038047 | 0.038047 | 0.038047 | 0.0 | 7.80 Comm | 0.013104 | 0.013104 | 0.013104 | 0.0 | 2.69 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.08 Other | | 0.03298 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 97 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 : 2265994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2265994 -394.72463 -394.72463 -202.93941 -39.229013 -88.818011 -480.77119 -394.72463 0 2266000 -394.72652 -394.72652 95.571176 18.432691 -30.573917 298.85476 -394.72652 0 2266100 -394.72772 -394.72772 7.3329743 3.1754253 5.1316491 13.691848 -394.72772 0 2266200 -394.72773 -394.72773 -0.34222139 -0.94066739 0.0077059784 -0.093702761 -394.72773 0 2266300 -394.72773 -394.72773 -1.5667226 -1.0026513 -1.9054604 -1.792056 -394.72773 0 2266400 -394.72773 -394.72773 0.18770216 0.33314961 0.18617278 0.043784076 -394.72773 0 2266500 -394.72773 -394.72773 -0.041005985 -0.068811396 -0.038354345 -0.015852215 -394.72773 0 2266600 -394.72773 -394.72773 0.029880429 0.029488509 0.025369523 0.034783254 -394.72773 0 2266700 -394.72773 -394.72773 0.00040497014 -0.00026479002 0.0015307257 -5.1025297e-05 -394.72773 0 2266800 -394.72773 -394.72773 0.0001708932 -2.2709725e-05 0.00016736246 0.00036802688 -394.72773 0 2266900 -394.72773 -394.72773 -0.00080648668 -0.0014599572 -0.0013153257 0.00035582284 -394.72773 0 2266984 -394.72773 -394.72773 0.00024278112 0.00075784998 0.00031844476 -0.00034795138 -394.72773 0 Loop time of 1.27516 on 1 procs for 990 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.724625079 -394.727732777 -394.727732777 Force two-norm initial, final = 0.604113 1.08841e-06 Force max component initial, final = 0.578856 9.1205e-07 Final line search alpha, max atom move = 1 9.1205e-07 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1188 | 1.1188 | 1.1188 | 0.0 | 87.74 Neigh | 0.031831 | 0.031831 | 0.031831 | 0.0 | 2.50 Comm | 0.041544 | 0.041544 | 0.041544 | 0.0 | 3.26 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.02 Modify | 0.0010264 | 0.0010264 | 0.0010264 | 0.0 | 0.08 Other | | 0.08175 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 2266984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2266984 -394.76759 -394.76759 -235.11414 -50.581181 -104.66139 -550.09986 -394.76759 0 2267000 -394.77099 -394.77099 -194.35058 -206.44427 -75.475707 -301.13178 -394.77099 0 2267100 -394.77177 -394.77177 5.5756443 -0.031964306 8.1249009 8.6339962 -394.77177 0 2267200 -394.77179 -394.77179 -0.32041158 -0.040333363 -0.32252461 -0.59837678 -394.77179 0 2267300 -394.77179 -394.77179 -0.065977737 -0.047341311 -0.016219601 -0.1343723 -394.77179 0 2267400 -394.77179 -394.77179 0.4002348 0.013226609 0.49807371 0.68940408 -394.77179 0 2267500 -394.77179 -394.77179 -0.0069114811 -0.014310573 -0.0035493966 -0.0028744733 -394.77179 0 2267545 -394.77179 -394.77179 -0.010560966 -0.0077687336 0.02583283 -0.049746994 -394.77179 0 Loop time of 0.611096 on 1 procs for 561 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 = -394.767586379 -394.771793167 -394.771793167 Force two-norm initial, final = 0.693999 6.89783e-05 Force max component initial, final = 0.66206 5.98761e-05 Final line search alpha, max atom move = 1 5.98761e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48848 | 0.48848 | 0.48848 | 0.0 | 79.94 Neigh | 0.057445 | 0.057445 | 0.057445 | 0.0 | 9.40 Comm | 0.018301 | 0.018301 | 0.018301 | 0.0 | 2.99 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.02 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.10 Other | | 0.04615 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 128 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2267545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2267545 -394.82787 -394.82787 -236.2565 -27.845572 -109.69226 -571.23165 -394.82787 0 2267600 -394.83233 -394.83233 -68.228197 -136.84968 -26.694061 -41.140851 -394.83233 0 2267700 -394.83248 -394.83248 -0.038028731 5.7377339 0.51722113 -6.3690412 -394.83248 0 2267800 -394.83249 -394.83249 -0.098272934 -0.16792258 -0.10775721 -0.01913901 -394.83249 0 2267900 -394.83249 -394.83249 -0.084975458 -0.13096092 0.014486108 -0.13845156 -394.83249 0 2268000 -394.83249 -394.83249 0.084340861 0.032378892 0.13635766 0.084286034 -394.83249 0 2268100 -394.83249 -394.83249 0.0088503743 -0.0041557501 0.023692726 0.0070141474 -394.83249 0 2268200 -394.83249 -394.83249 0.0048500518 0.01017427 -0.00079417205 0.0051700573 -394.83249 0 2268300 -394.83249 -394.83249 7.4562958e-05 9.983021e-05 4.6798844e-05 7.705982e-05 -394.83249 0 2268400 -394.83249 -394.83249 2.2294643e-09 3.1081573e-08 -8.4540133e-09 -1.5939167e-08 -394.83249 0 2268500 -394.83249 -394.83249 -6.2610408e-09 -2.7703583e-10 -6.4851924e-09 -1.2020894e-08 -394.83249 0 2268583 -394.83249 -394.83249 3.8954496e-10 6.1470851e-09 3.4552674e-09 -8.4337176e-09 -394.83249 0 Loop time of 1.50217 on 1 procs for 1038 steps with 116 atoms 71.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.827867978 -394.832487417 -394.832487417 Force two-norm initial, final = 0.720969 1.3684e-11 Force max component initial, final = 0.687178 1.01465e-11 Final line search alpha, max atom move = 1 1.01465e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2829 | 1.2829 | 1.2829 | 0.0 | 85.40 Neigh | 0.041804 | 0.041804 | 0.041804 | 0.0 | 2.78 Comm | 0.057913 | 0.057913 | 0.057913 | 0.0 | 3.86 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.0010762 | 0.0010762 | 0.0010762 | 0.0 | 0.07 Other | | 0.1183 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 92 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 : 2268583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2268583 -394.90369 -394.90369 -208.61552 34.826908 -108.01439 -552.65908 -394.90369 0 2268600 -394.90747 -394.90747 -13.271131 48.357564 -17.992489 -70.17847 -394.90747 0 2268700 -394.90803 -394.90803 -8.5717273 -7.1314164 -0.69924608 -17.884519 -394.90803 0 2268800 -394.90803 -394.90803 -0.028661368 0.3202927 -0.41252795 0.0062511443 -394.90803 0 2268900 -394.90803 -394.90803 -0.056728038 -0.17762928 -0.4584662 0.46591136 -394.90803 0 2269000 -394.90803 -394.90803 -0.060151478 -0.058927533 -0.026199468 -0.095327433 -394.90803 0 2269100 -394.90803 -394.90803 -0.040206042 -0.067786477 -0.043063252 -0.0097683961 -394.90803 0 2269200 -394.90803 -394.90803 -0.011413432 -0.018475967 -0.013313626 -0.0024507017 -394.90803 0 2269300 -394.90803 -394.90803 0.0047469447 0.0057143892 0.0052754586 0.0032509863 -394.90803 0 2269400 -394.90803 -394.90803 1.9728985e-05 -0.00026654255 7.5113986e-05 0.00025061552 -394.90803 0 2269500 -394.90803 -394.90803 6.5042689e-06 -3.6496885e-06 1.3339201e-05 9.8232946e-06 -394.90803 0 2269600 -394.90803 -394.90803 1.8442452e-07 -4.2834172e-08 3.203936e-07 2.7571413e-07 -394.90803 0 2269700 -394.90803 -394.90803 -1.6697558e-09 -1.1061983e-09 -3.6405223e-09 -2.6254681e-10 -394.90803 0 2269725 -394.90803 -394.90803 -1.6415206e-09 -6.2289397e-10 7.4209125e-10 -5.0437591e-09 -394.90803 0 Loop time of 2.08917 on 1 procs for 1142 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.903687725 -394.908032458 -394.908032458 Force two-norm initial, final = 0.700393 7.01863e-12 Force max component initial, final = 0.664547 6.06576e-12 Final line search alpha, max atom move = 1 6.06576e-12 Iterations, force evaluations = 1142 2284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7244 | 1.7244 | 1.7244 | 0.0 | 82.54 Neigh | 0.11782 | 0.11782 | 0.11782 | 0.0 | 5.64 Comm | 0.061985 | 0.061985 | 0.061985 | 0.0 | 2.97 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0012414 | 0.0012414 | 0.0012414 | 0.0 | 0.06 Other | | 0.1834 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 2269725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2269725 -394.98988 -394.98988 -156.895 144.17789 -107.00778 -507.8551 -394.98988 0 2269800 -394.99355 -394.99355 -11.624454 8.7668451 -10.256883 -33.383323 -394.99355 0 2269900 -394.99359 -394.99359 -0.55807878 -0.25814319 -0.039582042 -1.3765111 -394.99359 0 2270000 -394.99359 -394.99359 -1.5173909 -1.8421908 -1.8313722 -0.87860957 -394.99359 0 2270100 -394.99359 -394.99359 -0.02552258 -0.06131801 -0.0706566 0.055406871 -394.99359 0 2270200 -394.99359 -394.99359 -0.078532764 -0.065334391 -0.10874271 -0.061521194 -394.99359 0 2270300 -394.99359 -394.99359 -0.0010481649 -0.00036675585 -0.0017837315 -0.00099400735 -394.99359 0 2270400 -394.99359 -394.99359 -4.9716205e-05 -3.1334218e-05 -5.4375326e-05 -6.343907e-05 -394.99359 0 2270500 -394.99359 -394.99359 4.4287091e-08 -4.9790584e-08 7.2644259e-08 1.100076e-07 -394.99359 0 2270600 -394.99359 -394.99359 -7.0183548e-08 -4.471972e-08 -1.2502601e-07 -4.0804918e-08 -394.99359 0 2270700 -394.99359 -394.99359 2.7012605e-09 1.158664e-08 6.3452543e-10 -4.1173837e-09 -394.99359 0 2270766 -394.99359 -394.99359 7.3301499e-09 -2.6823875e-09 1.471013e-08 9.9627067e-09 -394.99359 0 Loop time of 1.70818 on 1 procs for 1041 steps with 116 atoms 64.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.989880483 -394.9935876 -394.9935876 Force two-norm initial, final = 0.668518 2.1715e-11 Force max component initial, final = 0.610453 1.76791e-11 Final line search alpha, max atom move = 1 1.76791e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4524 | 1.4524 | 1.4524 | 0.0 | 85.02 Neigh | 0.033815 | 0.033815 | 0.033815 | 0.0 | 1.98 Comm | 0.030733 | 0.030733 | 0.030733 | 0.0 | 1.80 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.06 Other | | 0.19 | | | 11.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2270766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2270766 -395.07904 -395.07904 -129.49649 218.10723 -117.37396 -489.22274 -395.07904 0 2270800 -395.08236 -395.08236 23.965472 8.9449874 64.645393 -1.693965 -395.08236 0 2270900 -395.08268 -395.08268 -23.315339 -24.643243 -16.931994 -28.370781 -395.08268 0 2271000 -395.08269 -395.08269 0.79104836 -0.01746216 0.79440984 1.5961974 -395.08269 0 2271100 -395.08269 -395.08269 -0.70914179 -0.92043767 -0.85856393 -0.34842375 -395.08269 0 2271200 -395.08269 -395.08269 -0.035831749 -0.051278929 -0.046606591 -0.0096097282 -395.08269 0 2271300 -395.08269 -395.08269 -0.50717168 -0.59300416 -0.56779516 -0.36071571 -395.08269 0 2271400 -395.08269 -395.08269 0.012996322 0.0057580882 0.013048442 0.020182435 -395.08269 0 2271500 -395.08269 -395.08269 -0.020598825 0.021247299 -0.048968103 -0.034075671 -395.08269 0 2271543 -395.08269 -395.08269 -0.0022027345 -0.0011750312 -0.0032107835 -0.0022223889 -395.08269 0 Loop time of 0.925366 on 1 procs for 777 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.079043742 -395.082692886 -395.082692886 Force two-norm initial, final = 0.679081 5.28498e-06 Force max component initial, final = 0.587908 3.85823e-06 Final line search alpha, max atom move = 1 3.85823e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75284 | 0.75284 | 0.75284 | 0.0 | 81.36 Neigh | 0.064147 | 0.064147 | 0.064147 | 0.0 | 6.93 Comm | 0.022583 | 0.022583 | 0.022583 | 0.0 | 2.44 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.08 Other | | 0.08493 | | | 9.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 Neighbor list builds = 118 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2271543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2271543 -395.16861 -395.16861 -231.61666 59.427776 -150.54375 -603.734 -395.16861 0 2271600 -395.17438 -395.17438 44.780859 45.104956 50.07939 39.158232 -395.17438 0 2271700 -395.17462 -395.17462 -11.563756 -14.709065 -15.038131 -4.9440737 -395.17462 0 2271800 -395.17463 -395.17463 -0.73213912 -1.4716192 -1.1438008 0.41900257 -395.17463 0 2271900 -395.17463 -395.17463 -0.41847485 0.58523322 -1.7005931 -0.14006471 -395.17463 0 2272000 -395.17463 -395.17463 -0.45928774 -0.771959 -0.062030745 -0.54387346 -395.17463 0 2272100 -395.17463 -395.17463 0.0092043757 0.011497848 0.029140595 -0.013025316 -395.17463 0 2272145 -395.17463 -395.17463 0.031058276 0.082218998 -0.0099929574 0.020948788 -395.17463 0 Loop time of 0.604613 on 1 procs for 602 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 = -395.168608786 -395.174628564 -395.174628564 Force two-norm initial, final = 0.778405 0.000126577 Force max component initial, final = 0.725373 9.87156e-05 Final line search alpha, max atom move = 1 9.87156e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50346 | 0.50346 | 0.50346 | 0.0 | 83.27 Neigh | 0.034194 | 0.034194 | 0.034194 | 0.0 | 5.66 Comm | 0.017348 | 0.017348 | 0.017348 | 0.0 | 2.87 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.02 Modify | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.10 Other | | 0.04884 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15631 ave 15631 max 15631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15631 Ave neighs/atom = 134.75 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 : 2272145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2272145 -395.26398 -395.26398 -337.89834 -174.94139 -157.1006 -681.65304 -395.26398 0 2272200 -395.27032 -395.27032 -41.767653 -38.392759 -54.014581 -32.895618 -395.27032 0 2272300 -395.2705 -395.2705 -0.99528819 -0.80301378 -0.83257523 -1.3502756 -395.2705 0 2272400 -395.2705 -395.2705 0.64246711 0.66740045 1.3262276 -0.06622676 -395.2705 0 2272500 -395.2705 -395.2705 -0.11655845 0.12387291 -0.1956612 -0.27788705 -395.2705 0 2272600 -395.2705 -395.2705 -0.28559339 -0.27222961 -0.29732001 -0.28723055 -395.2705 0 2272700 -395.2705 -395.2705 -0.25871274 -0.53659217 0.077007983 -0.31655404 -395.2705 0 2272800 -395.2705 -395.2705 -0.24172956 -0.076454674 -0.45790568 -0.19082832 -395.2705 0 2272900 -395.2705 -395.2705 -0.11320478 -0.03553174 -0.12822754 -0.17585505 -395.2705 0 2273000 -395.2705 -395.2705 -0.077510207 -0.074639156 -0.11841034 -0.039481122 -395.2705 0 2273100 -395.2705 -395.2705 -0.075227667 -0.019454761 -0.071662574 -0.13456567 -395.2705 0 2273200 -395.2705 -395.2705 0.45538796 0.26089663 0.3537856 0.75148165 -395.2705 0 2273300 -395.2705 -395.2705 -0.073793534 -0.14006812 0.0034737574 -0.084786235 -395.2705 0 2273400 -395.2705 -395.2705 -0.027222787 -0.05740302 -0.021135108 -0.0031302319 -395.2705 0 2273500 -395.2705 -395.2705 -0.023816693 0.0011672433 -0.029287179 -0.043330144 -395.2705 0 2273600 -395.2705 -395.2705 0.0093942216 0.0029577555 0.010347782 0.014877127 -395.2705 0 2273700 -395.2705 -395.2705 0.0027541399 0.0029937809 0.003795041 0.0014735976 -395.2705 0 2273800 -395.2705 -395.2705 0.005855701 0.0066142772 0.0096803269 0.0012724989 -395.2705 0 2273900 -395.2705 -395.2705 0.0010616813 0.0010072323 0.0010786985 0.0010991133 -395.2705 0 2274000 -395.2705 -395.2705 2.0308515e-06 8.5951659e-06 1.9142483e-06 -4.4168597e-06 -395.2705 0 2274100 -395.2705 -395.2705 -3.9466669e-08 -2.7176374e-08 -5.5603898e-08 -3.5619735e-08 -395.2705 0 2274200 -395.2705 -395.2705 -1.9082505e-09 1.259611e-09 -6.917182e-09 -6.7180469e-11 -395.2705 0 2274232 -395.2705 -395.2705 -2.3119355e-09 -1.9941182e-09 -2.7752159e-09 -2.1664723e-09 -395.2705 0 Loop time of 2.12393 on 1 procs for 2087 steps with 116 atoms 90.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.263981164 -395.270501157 -395.270501157 Force two-norm initial, final = 0.89588 5.5227e-12 Force max component initial, final = 0.818684 3.3315e-12 Final line search alpha, max atom move = 1 3.3315e-12 Iterations, force evaluations = 2087 4174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8778 | 1.8778 | 1.8778 | 0.0 | 88.41 Neigh | 0.033298 | 0.033298 | 0.033298 | 0.0 | 1.57 Comm | 0.052865 | 0.052865 | 0.052865 | 0.0 | 2.49 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.02 Modify | 0.0019414 | 0.0019414 | 0.0019414 | 0.0 | 0.09 Other | | 0.1576 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 85 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 : 2274232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2274232 -395.35456 -395.35456 -350.97661 -354.52925 -112.7231 -585.67747 -395.35456 0 2274300 -395.35859 -395.35859 -3.4279383 -0.67922827 -5.2374301 -4.3671566 -395.35859 0 2274400 -395.35865 -395.35865 1.3455705 1.3504375 1.5788947 1.1073792 -395.35865 0 2274500 -395.35865 -395.35865 0.66010736 1.0711509 1.0480645 -0.1388934 -395.35865 0 2274600 -395.35865 -395.35865 -0.90524172 -0.84910878 -1.0526736 -0.81394282 -395.35865 0 2274700 -395.35865 -395.35865 0.1420368 0.087985542 0.095716568 0.24240829 -395.35865 0 2274800 -395.35865 -395.35865 -0.16349868 -0.13920772 -0.10100428 -0.25028403 -395.35865 0 2274900 -395.35865 -395.35865 -0.00084140381 -0.0015309546 0.0010105271 -0.002003784 -395.35865 0 2275000 -395.35865 -395.35865 -8.9785074e-05 -0.00019523137 -0.00012422214 5.0098286e-05 -395.35865 0 2275100 -395.35865 -395.35865 -6.741771e-07 -8.6057542e-07 -4.1819676e-07 -7.4375912e-07 -395.35865 0 2275191 -395.35865 -395.35865 -3.6898302e-10 1.1911924e-10 3.6782398e-11 -1.2628507e-09 -395.35865 0 Loop time of 0.98663 on 1 procs for 959 steps with 116 atoms 92.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.354560717 -395.358649194 -395.358649194 Force two-norm initial, final = 0.854935 2.37319e-12 Force max component initial, final = 0.703111 1.51607e-12 Final line search alpha, max atom move = 1 1.51607e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82666 | 0.82666 | 0.82666 | 0.0 | 83.79 Neigh | 0.035917 | 0.035917 | 0.035917 | 0.0 | 3.64 Comm | 0.025604 | 0.025604 | 0.025604 | 0.0 | 2.60 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.02 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.09 Other | | 0.09738 | | | 9.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 2275191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2275191 -395.42503 -395.42503 -361.3573 -481.98026 -91.624273 -510.46736 -395.42503 0 2275200 -395.42726 -395.42726 37.299597 38.407373 38.823414 34.668003 -395.42726 0 2275300 -395.42807 -395.42807 7.3559844 8.0013646 8.4283568 5.6382319 -395.42807 0 2275400 -395.4281 -395.4281 3.1785426 2.9455061 2.7542596 3.8358621 -395.4281 0 2275500 -395.4281 -395.4281 -0.23350599 -0.62376323 -0.82865445 0.75189969 -395.4281 0 2275600 -395.4281 -395.4281 -0.034525512 -0.069048613 -0.08328381 0.048755885 -395.4281 0 2275631 -395.4281 -395.4281 0.027935696 0.012065414 0.040820791 0.030920884 -395.4281 0 Loop time of 0.537603 on 1 procs for 440 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.425031454 -395.428096608 -395.428096608 Force two-norm initial, final = 0.865097 8.38483e-05 Force max component initial, final = 0.612577 4.89538e-05 Final line search alpha, max atom move = 1 4.89538e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43339 | 0.43339 | 0.43339 | 0.0 | 80.62 Neigh | 0.055578 | 0.055578 | 0.055578 | 0.0 | 10.34 Comm | 0.014349 | 0.014349 | 0.014349 | 0.0 | 2.67 Output | 9.1553e-05 | 9.1553e-05 | 9.1553e-05 | 0.0 | 0.02 Modify | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.08 Other | | 0.03377 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15635 ave 15635 max 15635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15635 Ave neighs/atom = 134.784 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 : 2275631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2275631 -395.47193 -395.47193 -303.62283 -442.33056 -66.03715 -402.50078 -395.47193 0 2275700 -395.47386 -395.47386 5.4698077 4.759099 6.804821 4.8455032 -395.47386 0 2275800 -395.47391 -395.47391 1.760285 1.8134998 2.2627145 1.2046407 -395.47391 0 2275900 -395.47391 -395.47391 1.787773 2.4374816 3.9020299 -0.97619261 -395.47391 0 2276000 -395.47391 -395.47391 0.06590006 -0.021565513 0.15614058 0.06312511 -395.47391 0 2276100 -395.47391 -395.47391 -0.054488267 0.090243129 -0.14062092 -0.11308702 -395.47391 0 2276200 -395.47391 -395.47391 -0.0035825657 -0.0076261614 -0.0024624551 -0.00065908071 -395.47391 0 2276300 -395.47391 -395.47391 -0.00062205308 -0.00042847741 -0.00057749194 -0.00086018988 -395.47391 0 2276400 -395.47391 -395.47391 -0.00023407203 -0.00022462296 -0.00041376606 -6.3827072e-05 -395.47391 0 2276500 -395.47391 -395.47391 -1.8904762e-09 -1.5742189e-09 -7.8198248e-09 3.7226149e-09 -395.47391 0 2276555 -395.47391 -395.47391 -4.0475435e-09 -1.4866148e-08 -9.4314184e-10 3.6666594e-09 -395.47391 0 Loop time of 0.931258 on 1 procs for 924 steps with 116 atoms 92.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.471930146 -395.47390948 -395.47390948 Force two-norm initial, final = 0.732198 2.00414e-11 Force max component initial, final = 0.530591 1.78322e-11 Final line search alpha, max atom move = 1 1.78322e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81013 | 0.81013 | 0.81013 | 0.0 | 86.99 Neigh | 0.025006 | 0.025006 | 0.025006 | 0.0 | 2.69 Comm | 0.024392 | 0.024392 | 0.024392 | 0.0 | 2.62 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.02 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.09 Other | | 0.07069 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 2276555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2276555 -395.49584 -395.49584 -173.79427 -274.64609 -17.473239 -229.26348 -395.49584 0 2276600 -395.49646 -395.49646 4.6662808 4.1311346 4.1039391 5.7637686 -395.49646 0 2276700 -395.49651 -395.49651 1.3595583 1.756991 0.061376065 2.2603078 -395.49651 0 2276800 -395.49651 -395.49651 -0.10253305 0.2060661 -0.20499808 -0.30866717 -395.49651 0 2276900 -395.49651 -395.49651 -0.070102438 0.023679361 -0.15302567 -0.080961005 -395.49651 0 2277000 -395.49651 -395.49651 -0.14622388 -0.055918684 -0.03757316 -0.34517981 -395.49651 0 2277100 -395.49651 -395.49651 -0.039270844 -0.084350564 0.015573233 -0.049035202 -395.49651 0 2277200 -395.49651 -395.49651 -0.015366173 0.00086156548 -0.01275134 -0.034208745 -395.49651 0 2277300 -395.49651 -395.49651 -0.0089893854 0.019600048 -0.032111893 -0.014456312 -395.49651 0 2277400 -395.49651 -395.49651 -0.00036573102 -0.00067053952 -0.00034508062 -8.1572907e-05 -395.49651 0 2277500 -395.49651 -395.49651 -0.00023132823 0.00036212152 -0.00041155425 -0.00064455195 -395.49651 0 2277600 -395.49651 -395.49651 -9.5708447e-05 -0.00014823769 -4.0714403e-05 -9.8173245e-05 -395.49651 0 2277700 -395.49651 -395.49651 -5.3212556e-09 -9.7092146e-08 8.2084445e-08 -9.5606562e-10 -395.49651 0 2277800 -395.49651 -395.49651 1.3339599e-08 3.6790792e-10 1.0505784e-08 2.9145105e-08 -395.49651 0 2277803 -395.49651 -395.49651 -3.5325422e-10 -1.3855328e-09 -1.7295256e-09 2.0552957e-09 -395.49651 0 Loop time of 1.33183 on 1 procs for 1248 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.495841753 -395.496514822 -395.496514822 Force two-norm initial, final = 0.43474 4.74699e-12 Force max component initial, final = 0.329324 2.46429e-12 Final line search alpha, max atom move = 1 2.46429e-12 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1772 | 1.1772 | 1.1772 | 0.0 | 88.39 Neigh | 0.023066 | 0.023066 | 0.023066 | 0.0 | 1.73 Comm | 0.032709 | 0.032709 | 0.032709 | 0.0 | 2.46 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.02 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.09 Other | | 0.09733 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 2277803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2277803 -395.4976 -395.4976 -12.464634 -74.643093 53.231065 -15.981873 -395.4976 0 2277900 -395.49766 -395.49766 -0.92878856 -0.16649179 -1.6575558 -0.96231806 -395.49766 0 2278000 -395.49767 -395.49767 -0.26511071 -0.5887928 0.24403635 -0.45057567 -395.49767 0 2278100 -395.49767 -395.49767 -0.39579337 -0.9154507 -0.28960356 0.017674158 -395.49767 0 2278200 -395.49767 -395.49767 -0.83572642 -1.0434624 -1.155624 -0.30809283 -395.49767 0 2278300 -395.49767 -395.49767 -0.27019512 0.0045615667 0.091556197 -0.90670312 -395.49767 0 2278400 -395.49767 -395.49767 -0.66335457 -0.20190354 -0.77921707 -1.0089431 -395.49767 0 2278500 -395.49767 -395.49767 -0.35519319 -0.079220957 -0.26824562 -0.71811299 -395.49767 0 2278600 -395.49767 -395.49767 0.016801635 -0.46884722 -0.39738525 0.91663737 -395.49767 0 2278700 -395.49767 -395.49767 0.2351906 0.53273279 0.48411454 -0.31127552 -395.49767 0 2278735 -395.49767 -395.49767 -0.10392713 -0.06890896 -0.07605414 -0.16681831 -395.49767 0 Loop time of 0.8971 on 1 procs for 932 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.497596306 -395.497668337 -395.497668337 Force two-norm initial, final = 0.113176 0.000265949 Force max component initial, final = 0.0894827 0.000199982 Final line search alpha, max atom move = 1 0.000199982 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78435 | 0.78435 | 0.78435 | 0.0 | 87.43 Neigh | 0.0025554 | 0.0025554 | 0.0025554 | 0.0 | 0.28 Comm | 0.04187 | 0.04187 | 0.04187 | 0.0 | 4.67 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.10 Other | | 0.0673 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 Neighbor list builds = 6 Dangerous builds = 3 All done Total wall time: 0:47:36 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 0 0) to (4.95441 2.86043 135.461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60588 5.72086 7.0066 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 1 32 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -394.86778 -394.86778 1402.2461 45.164175 45.164175 4116.41 -394.86778 0 100 -395.20812 -395.20812 -96.682464 81.743385 -155.57054 -216.22024 -395.20812 0 200 -395.21766 -395.21766 -5.2163245 -9.5743843 -8.9461525 2.8715632 -395.21766 0 300 -395.21904 -395.21904 3.2468631 -46.14336 -25.186374 81.070323 -395.21904 0 400 -395.21974 -395.21974 0.8542061 0.27178344 1.2209383 1.0698966 -395.21974 0 500 -395.21974 -395.21974 -0.90118142 -0.45460748 -1.0642686 -1.1846682 -395.21974 0 600 -395.21974 -395.21974 -0.10684275 -0.064440008 -0.38633722 0.13024899 -395.21974 0 700 -395.21974 -395.21974 0.057437306 0.087066858 0.013051422 0.072193639 -395.21974 0 800 -395.21974 -395.21974 -0.0014597264 0.012472711 0.0013832925 -0.018235183 -395.21974 0 900 -395.2828 -395.2828 295.27695 -36.784724 580.24398 342.3716 -395.2828 0 1000 -395.52344 -395.52344 -165.48981 -322.73716 -12.160336 -161.57193 -395.52344 0 1100 -395.58571 -395.58571 -153.8885 -225.79887 -65.216714 -170.6499 -395.58571 0 1200 -395.59808 -395.59808 -68.186237 105.17201 -173.50196 -136.22877 -395.59808 0 1300 -395.60053 -395.60053 18.049067 1.3352248 4.209717 48.60226 -395.60053 0 1400 -395.6112 -395.6112 -22.10245 11.900151 -86.492732 8.2852327 -395.6112 0 1500 -395.61257 -395.61257 93.196019 48.859941 104.31012 126.418 -395.61257 0 1600 -395.61287 -395.61287 -1.6959333 -2.1534559 -1.717 -1.2173439 -395.61287 0 1700 -395.61299 -395.61299 -3.5798437 -7.6073503 -5.6719176 2.5397368 -395.61299 0 1800 -395.613 -395.613 -1.6070433 -1.0962521 -3.0231822 -0.70169573 -395.613 0 1900 -395.61301 -395.61301 -0.44529681 -0.57881421 -0.68695798 -0.070118223 -395.61301 0 2000 -395.61301 -395.61301 -0.18570277 0.029674993 -0.46092205 -0.12586125 -395.61301 0 2100 -395.61301 -395.61301 0.083583428 -0.032478399 0.272436 0.010792682 -395.61301 0 2200 -395.61301 -395.61301 0.030380622 -0.026947394 0.053019804 0.065069457 -395.61301 0 2300 -395.61301 -395.61301 0.057415856 -0.0053847073 0.16568461 0.011947663 -395.61301 0 2400 -395.61301 -395.61301 -0.070164834 -0.029861189 -0.056252037 -0.12438128 -395.61301 0 2500 -395.61301 -395.61301 -0.023764645 -0.056081845 0.04411308 -0.05932517 -395.61301 0 2600 -395.61301 -395.61301 -0.010033975 -0.01458581 -0.0032331754 -0.012282939 -395.61301 0 2700 -395.61301 -395.61301 -0.0053173274 -0.0049636293 -0.007000495 -0.0039878577 -395.61301 0 2800 -395.61301 -395.61301 -0.0050787871 0.0025121749 -0.013405158 -0.0043433781 -395.61301 0 2900 -395.61301 -395.61301 -0.0043891187 -0.0017200767 -0.004530353 -0.0069169264 -395.61301 0 2921 -395.61301 -395.61301 0.00073349074 0.0037429232 0.00060792646 -0.0021503774 -395.61301 0 Loop time of 4.50349 on 1 procs for 2921 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -394.867779259 -395.613009862 -395.613009862 Force two-norm initial, final = 5.35815 9.49357e-06 Force max component initial, final = 4.93225 4.4818e-06 Final line search alpha, max atom move = 1 4.4818e-06 Iterations, force evaluations = 2921 5836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.516 | 3.516 | 3.516 | 0.0 | 78.07 Neigh | 0.54615 | 0.54615 | 0.54615 | 0.0 | 12.13 Comm | 0.15697 | 0.15697 | 0.15697 | 0.0 | 3.49 Output | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2838 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15511 ave 15511 max 15511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15511 Ave neighs/atom = 133.716 Neighbor list builds = 857 Dangerous builds = 556 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2921 -395.49629 -395.49629 50.000217 -610.82835 391.47802 369.35099 -395.49629 0 3000 -395.4994 -395.4994 -30.879597 -43.333924 16.899719 -66.204585 -395.4994 0 3100 -395.4996 -395.4996 2.1031101 -5.3113648 8.9569587 2.6637363 -395.4996 0 3200 -395.49969 -395.49969 -0.21527619 -0.97553914 -0.65770883 0.98741939 -395.49969 0 3300 -395.49971 -395.49971 -0.85004752 -0.98584969 -0.70714215 -0.8571507 -395.49971 0 3400 -395.49972 -395.49972 -0.42617973 -0.11036834 -0.42978113 -0.73838971 -395.49972 0 3500 -395.49972 -395.49972 1.2206921 0.61708365 3.4719339 -0.42694134 -395.49972 0 3600 -395.49973 -395.49973 1.2925732 2.5143298 -2.0197563 3.383146 -395.49973 0 3700 -395.49973 -395.49973 0.3196628 0.22515381 -0.099574247 0.83340884 -395.49973 0 3800 -395.49973 -395.49973 0.20193762 -0.023049823 0.5177146 0.11114808 -395.49973 0 3900 -395.49973 -395.49973 -0.84068199 -0.81086662 -1.5230113 -0.18816805 -395.49973 0 4000 -395.49973 -395.49973 0.0095490197 0.15734381 -0.19201808 0.063321332 -395.49973 0 4100 -395.49973 -395.49973 -0.062697917 -0.1245987 0.053664736 -0.11715978 -395.49973 0 4200 -395.49973 -395.49973 -0.13696905 -0.078940817 -0.072717457 -0.25924888 -395.49973 0 4300 -395.49973 -395.49973 -0.032733154 0.037008656 -0.036919045 -0.098289074 -395.49973 0 4400 -395.49973 -395.49973 0.096709341 0.15668048 0.28594897 -0.15250143 -395.49973 0 4500 -395.49973 -395.49973 -0.00035931063 0.0020461218 0.0046203409 -0.0077443946 -395.49973 0 4600 -395.49973 -395.49973 0.0010223768 -0.00051804183 0.0040051909 -0.00042001876 -395.49973 0 4700 -395.49973 -395.49973 -0.0060024446 -0.0056536256 -0.0055080834 -0.006845625 -395.49973 0 4800 -395.49973 -395.49973 0.00018067471 -0.0021437271 -0.001012608 0.0036983593 -395.49973 0 4863 -395.49973 -395.49973 1.7738944e-05 0.00035754619 0.00085593729 -0.0011602667 -395.49973 0 Loop time of 3.1696 on 1 procs for 1942 steps with 116 atoms 61.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.496285677 -395.499730247 -395.499730247 Force two-norm initial, final = 0.979494 1.79354e-06 Force max component initial, final = 0.732178 1.39013e-06 Final line search alpha, max atom move = 1 1.39013e-06 Iterations, force evaluations = 1942 3884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6744 | 2.6744 | 2.6744 | 0.0 | 84.38 Neigh | 0.069216 | 0.069216 | 0.069216 | 0.0 | 2.18 Comm | 0.16871 | 0.16871 | 0.16871 | 0.0 | 5.32 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2569 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 116 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 : 4863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4863 -395.49945 -395.49945 1.8003138 -7.2996588 10.379936 2.3206644 -395.49945 0 4900 -395.49945 -395.49945 0.24280198 0.32274128 0.18921116 0.21645351 -395.49945 0 5000 -395.49945 -395.49945 0.18273729 0.2454831 0.21179131 0.09093745 -395.49945 0 5100 -395.49945 -395.49945 0.49658863 0.48804066 0.46712289 0.53460232 -395.49945 0 5200 -395.49945 -395.49945 0.14317676 0.25676957 0.16923709 0.0035236148 -395.49945 0 5300 -395.49945 -395.49945 0.13943684 0.070671601 0.14379241 0.2038465 -395.49945 0 5400 -395.49945 -395.49945 0.019600801 0.010999764 0.01760317 0.030199469 -395.49945 0 5500 -395.49945 -395.49945 0.0066365268 0.021278054 -0.0041788017 0.0028103279 -395.49945 0 5600 -395.49945 -395.49945 -0.0032690355 0.0017616525 -0.043709667 0.032140908 -395.49945 0 5700 -395.49945 -395.49945 0.00092768245 0.0011305827 0.00019456448 0.0014579002 -395.49945 0 5800 -395.49945 -395.49945 0.00018321044 0.00013188922 0.00023696631 0.00018077578 -395.49945 0 5835 -395.49945 -395.49945 -3.7438168e-05 -3.3828615e-05 2.1053839e-05 -9.9539729e-05 -395.49945 0 Loop time of 1.3452 on 1 procs for 972 steps with 116 atoms 64.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.499450806 -395.499452596 -395.499452596 Force two-norm initial, final = 0.0157408 1.28991e-07 Force max component initial, final = 0.0124431 1.19325e-07 Final line search alpha, max atom move = 1 1.19325e-07 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 88.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040521 | 0.040521 | 0.040521 | 0.0 | 3.01 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.02 Modify | 0.00097036 | 0.00097036 | 0.00097036 | 0.0 | 0.07 Other | | 0.1181 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5835 -395.49862 -395.49862 6.2573457 -1.9066199 12.627831 8.0508263 -395.49862 0 5900 -395.49862 -395.49862 -0.0084116506 -0.046319163 0.036911931 -0.01582772 -395.49862 0 6000 -395.49862 -395.49862 0.064026293 -0.034751521 0.13812956 0.088700836 -395.49862 0 6100 -395.49862 -395.49862 -0.036428274 -0.02621051 -0.029426538 -0.053647773 -395.49862 0 6200 -395.49862 -395.49862 0.020611592 0.015206084 0.045852638 0.00077605462 -395.49862 0 6206 -395.49862 -395.49862 0.0043117655 0.0064756454 0.0062023024 0.0002573486 -395.49862 0 Loop time of 0.549948 on 1 procs for 371 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.498621287 -395.498623362 -395.498623362 Force two-norm initial, final = 0.0184069 1.14024e-05 Force max component initial, final = 0.0151378 7.76293e-06 Final line search alpha, max atom move = 1 7.76293e-06 Iterations, force evaluations = 371 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49902 | 0.49902 | 0.49902 | 0.0 | 90.74 Neigh | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.13 Comm | 0.0091295 | 0.0091295 | 0.0091295 | 0.0 | 1.66 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.07 Other | | 0.04062 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 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 : 6206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6206 -395.49724 -395.49724 10.503838 3.0759182 15.016578 13.419016 -395.49724 0 6300 -395.49725 -395.49725 -0.16123031 -0.39965451 -0.3324005 0.24836408 -395.49725 0 6400 -395.49725 -395.49725 0.042611069 -0.4126298 -0.3347928 0.87525581 -395.49725 0 6500 -395.49725 -395.49725 0.26269791 0.14240143 0.16406711 0.48162518 -395.49725 0 6600 -395.49725 -395.49725 -0.014689814 -0.029873194 -0.011038924 -0.0031573234 -395.49725 0 6700 -395.49725 -395.49725 0.0055109276 0.010039665 0.0097330537 -0.0032399362 -395.49725 0 6800 -395.49725 -395.49725 0.001483402 -0.0020550471 0.0018917951 0.0046134579 -395.49725 0 6900 -395.49725 -395.49725 -0.0017474181 -0.0016603226 -0.0015719288 -0.002010003 -395.49725 0 7000 -395.49725 -395.49725 -3.4548192e-07 1.8110341e-07 -2.3036006e-06 1.0860514e-06 -395.49725 0 7100 -395.49725 -395.49725 -4.924146e-09 -1.4804608e-09 -9.8035148e-09 -3.4884624e-09 -395.49725 0 7115 -395.49725 -395.49725 4.6568741e-09 1.1293195e-08 4.0982804e-09 -1.4208534e-09 -395.49725 0 Loop time of 1.10811 on 1 procs for 909 steps with 116 atoms 75.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.497243032 -395.497246102 -395.497246102 Force two-norm initial, final = 0.0247833 1.81813e-11 Force max component initial, final = 0.0180015 1.35383e-11 Final line search alpha, max atom move = 1 1.35383e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9968 | 0.9968 | 0.9968 | 0.0 | 89.96 Neigh | 0.0024805 | 0.0024805 | 0.0024805 | 0.0 | 0.22 Comm | 0.023005 | 0.023005 | 0.023005 | 0.0 | 2.08 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.02 Modify | 0.00087714 | 0.00087714 | 0.00087714 | 0.0 | 0.08 Other | | 0.08474 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15575 ave 15575 max 15575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15575 Ave neighs/atom = 134.267 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 : 7115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7115 -395.49532 -395.49532 14.347187 7.6422415 17.240771 18.158548 -395.49532 0 7200 -395.49532 -395.49532 -0.021607489 0.4040403 -0.23048723 -0.23837553 -395.49532 0 7300 -395.49532 -395.49532 -0.17790484 -0.44075962 -0.33453464 0.24157972 -395.49532 0 7400 -395.49532 -395.49532 0.034531236 0.040678433 0.025177966 0.037737311 -395.49532 0 7500 -395.49532 -395.49532 0.010061827 0.0039683075 0.010223858 0.015993314 -395.49532 0 7600 -395.49532 -395.49532 0.00010778322 -0.00037318842 0.00042782908 0.000268709 -395.49532 0 7700 -395.49532 -395.49532 5.374888e-05 5.3715883e-05 4.1651739e-05 6.5879019e-05 -395.49532 0 7800 -395.49532 -395.49532 2.4735461e-05 3.0052597e-05 2.4440121e-05 1.9713667e-05 -395.49532 0 7900 -395.49532 -395.49532 9.2301434e-08 6.4784691e-08 1.0144943e-07 1.1067018e-07 -395.49532 0 8000 -395.49532 -395.49532 1.7386658e-08 1.9619337e-08 2.0018536e-08 1.25221e-08 -395.49532 0 8034 -395.49532 -395.49532 1.3872543e-09 -3.4364994e-10 1.3856407e-09 3.119772e-09 -395.49532 0 Loop time of 0.950901 on 1 procs for 919 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.495319667 -395.495323963 -395.495323963 Force two-norm initial, final = 0.0317964 5.35001e-12 Force max component initial, final = 0.0217683 3.73998e-12 Final line search alpha, max atom move = 1 3.73998e-12 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83555 | 0.83555 | 0.83555 | 0.0 | 87.87 Neigh | 0.0027568 | 0.0027568 | 0.0027568 | 0.0 | 0.29 Comm | 0.044422 | 0.044422 | 0.044422 | 0.0 | 4.67 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.02 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.10 Other | | 0.06708 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15595 ave 15595 max 15595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15595 Ave neighs/atom = 134.44 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 : 8034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8034 -395.49285 -395.49285 18.064148 11.877247 19.513761 22.801437 -395.49285 0 8100 -395.49286 -395.49286 -0.8610903 -1.0741621 -1.6299675 0.12085871 -395.49286 0 8200 -395.49286 -395.49286 -0.35841048 -0.035458379 -0.66728389 -0.37248918 -395.49286 0 8300 -395.49286 -395.49286 0.32785274 0.25853035 0.24042278 0.4846051 -395.49286 0 8400 -395.49286 -395.49286 0.08170898 0.098840962 0.092654904 0.053631074 -395.49286 0 8500 -395.49286 -395.49286 -0.012402807 -0.018073831 -0.0083205551 -0.010814036 -395.49286 0 8600 -395.49286 -395.49286 8.5500917e-05 0.00031610607 0.00045480821 -0.00051441154 -395.49286 0 8700 -395.49286 -395.49286 -3.7842462e-05 -0.00023484323 1.4002968e-05 0.00010731287 -395.49286 0 8800 -395.49286 -395.49286 -1.8038727e-08 5.4431453e-07 -7.7363207e-07 1.7520136e-07 -395.49286 0 8825 -395.49286 -395.49286 5.6252804e-08 -2.9655681e-08 1.2431171e-07 7.4102386e-08 -395.49286 0 Loop time of 0.72325 on 1 procs for 791 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 = -395.492853847 -395.492859639 -395.492859639 Force two-norm initial, final = 0.0391493 1.79982e-10 Force max component initial, final = 0.0273347 1.49028e-10 Final line search alpha, max atom move = 1 1.49028e-10 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63891 | 0.63891 | 0.63891 | 0.0 | 88.34 Neigh | 0.0024717 | 0.0024717 | 0.0024717 | 0.0 | 0.34 Comm | 0.019779 | 0.019779 | 0.019779 | 0.0 | 2.73 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.03 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.11 Other | | 0.06114 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 8825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8825 -395.48985 -395.48985 21.351159 15.581287 21.708572 26.763616 -395.48985 0 8900 -395.48985 -395.48985 0.51609339 0.39356155 1.3391027 -0.18438409 -395.48985 0 9000 -395.48985 -395.48985 -0.10838604 0.15478725 -0.10258931 -0.37735606 -395.48985 0 9100 -395.48985 -395.48985 -0.25180556 0.090216811 0.035421671 -0.88105516 -395.48985 0 9200 -395.48986 -395.48986 0.13943571 0.12972024 0.19725072 0.091336165 -395.48986 0 9300 -395.48986 -395.48986 0.0006885362 -0.0023049689 -6.2513184e-05 0.0044330907 -395.48986 0 9400 -395.48986 -395.48986 0.00027896576 -0.0005428326 0.0011657208 0.0002140091 -395.48986 0 9500 -395.48986 -395.48986 2.3550403e-07 -4.6213772e-06 3.8527848e-06 1.4751046e-06 -395.48986 0 9600 -395.48986 -395.48986 3.7880964e-09 -5.0092941e-08 -1.6500246e-09 6.3107254e-08 -395.48986 0 9700 -395.48986 -395.48986 1.4890491e-08 8.3735681e-10 8.57708e-09 3.5257035e-08 -395.48986 0 9740 -395.48986 -395.48986 -9.1318908e-10 7.5713038e-09 -8.9288506e-10 -9.417986e-09 -395.48986 0 Loop time of 0.852706 on 1 procs for 915 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 = -395.489847815 -395.48985509 -395.48985509 Force two-norm initial, final = 0.0458383 1.96205e-11 Force max component initial, final = 0.0320853 1.12908e-11 Final line search alpha, max atom move = 1 1.12908e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75409 | 0.75409 | 0.75409 | 0.0 | 88.44 Neigh | 0.0024269 | 0.0024269 | 0.0024269 | 0.0 | 0.28 Comm | 0.023173 | 0.023173 | 0.023173 | 0.0 | 2.72 Output | 0.00018072 | 0.00018072 | 0.00018072 | 0.0 | 0.02 Modify | 0.00088668 | 0.00088668 | 0.00088668 | 0.0 | 0.10 Other | | 0.07195 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15607 ave 15607 max 15607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15607 Ave neighs/atom = 134.543 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 : 9740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9740 -395.4863 -395.4863 24.488333 18.855484 23.959993 30.649523 -395.4863 0 9800 -395.48631 -395.48631 -0.089880561 -0.054336436 -0.17598751 -0.039317741 -395.48631 0 9900 -395.48631 -395.48631 -0.050223408 -0.053891103 -0.11171365 0.014934531 -395.48631 0 10000 -395.48631 -395.48631 -0.016156444 0.03193437 -0.047558396 -0.032845305 -395.48631 0 10100 -395.48631 -395.48631 0.0094650208 -0.0072784424 0.020132021 0.015541484 -395.48631 0 10200 -395.48631 -395.48631 0.048938619 0.083936689 0.078042194 -0.015163028 -395.48631 0 10300 -395.48631 -395.48631 0.024919608 0.024715408 -0.0003654113 0.050408827 -395.48631 0 10400 -395.48631 -395.48631 0.014813937 0.015682046 0.032534464 -0.0037746987 -395.48631 0 10500 -395.48631 -395.48631 0.022076285 0.021451326 0.025220199 0.01955733 -395.48631 0 10600 -395.48631 -395.48631 0.00044387703 0.00053844198 0.00093599126 -0.00014280215 -395.48631 0 10700 -395.48631 -395.48631 5.7657661e-05 -6.7670433e-05 0.00023019628 1.0447137e-05 -395.48631 0 10773 -395.48631 -395.48631 -0.00021136195 -0.001321107 0.00081808895 -0.0001310678 -395.48631 0 Loop time of 1.17741 on 1 procs for 1033 steps with 116 atoms 79.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.486302732 -395.486311679 -395.486311679 Force two-norm initial, final = 0.0523802 1.9513e-06 Force max component initial, final = 0.0367449 1.58389e-06 Final line search alpha, max atom move = 1 1.58389e-06 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 88.80 Neigh | 0.0028195 | 0.0028195 | 0.0028195 | 0.0 | 0.24 Comm | 0.025401 | 0.025401 | 0.025401 | 0.0 | 2.16 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.02 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.08 Other | | 0.1026 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 10773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10773 -395.48222 -395.48222 27.241887 21.592565 26.109565 34.023531 -395.48222 0 10800 -395.48223 -395.48223 -0.17068858 0.25732725 0.778932 -1.548325 -395.48223 0 10900 -395.48223 -395.48223 -0.27807039 -0.2400691 -0.2354169 -0.35872516 -395.48223 0 11000 -395.48223 -395.48223 -0.12078794 -0.098578537 -0.25057164 -0.013213638 -395.48223 0 11100 -395.48223 -395.48223 -0.030037421 -0.10028952 -0.045192704 0.055369957 -395.48223 0 11200 -395.48223 -395.48223 -0.0060004694 -0.03235046 0.1677282 -0.15337915 -395.48223 0 11300 -395.48223 -395.48223 -0.00029392197 0.00074615129 -0.0014017296 -0.00022618759 -395.48223 0 11400 -395.48223 -395.48223 -0.00018686294 -0.00029914037 0.00041098514 -0.00067243359 -395.48223 0 11500 -395.48223 -395.48223 9.7043754e-07 -5.6314706e-06 3.6835008e-06 4.8592824e-06 -395.48223 0 11600 -395.48223 -395.48223 6.7935619e-08 1.1090074e-07 5.2117873e-08 4.0788244e-08 -395.48223 0 11632 -395.48223 -395.48223 4.4832768e-09 5.8133527e-09 4.3879636e-09 3.2485141e-09 -395.48223 0 Loop time of 0.966929 on 1 procs for 859 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.48221894 -395.482229603 -395.482229603 Force two-norm initial, final = 0.0581644 1.42345e-11 Force max component initial, final = 0.0407911 6.96991e-12 Final line search alpha, max atom move = 1 6.96991e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86229 | 0.86229 | 0.86229 | 0.0 | 89.18 Neigh | 0.0034556 | 0.0034556 | 0.0034556 | 0.0 | 0.36 Comm | 0.021008 | 0.021008 | 0.021008 | 0.0 | 2.17 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.02 Modify | 0.00080562 | 0.00080562 | 0.00080562 | 0.0 | 0.08 Other | | 0.07917 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 11632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11632 -395.4776 -395.4776 29.503706 23.905683 28.024572 36.580864 -395.4776 0 11700 -395.47761 -395.47761 -0.68018901 0.3315786 -1.9684277 -0.40371793 -395.47761 0 11800 -395.47761 -395.47761 0.17088751 0.38964121 -0.19009503 0.31311635 -395.47761 0 11900 -395.47761 -395.47761 0.12243193 0.16310755 -0.14959421 0.35378244 -395.47761 0 12000 -395.47761 -395.47761 -0.082507145 -0.064891833 -0.13433062 -0.048298985 -395.47761 0 12100 -395.47761 -395.47761 -0.072640167 -0.04903376 -0.062145475 -0.10674127 -395.47761 0 12200 -395.47761 -395.47761 -0.0089363876 -0.010301458 -0.0098730904 -0.006634614 -395.47761 0 12264 -395.47761 -395.47761 -0.0023698117 0.0015217276 -7.7430824e-05 -0.0085537319 -395.47761 0 Loop time of 0.610986 on 1 procs for 632 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.477596449 -395.477608558 -395.477608558 Force two-norm initial, final = 0.0628621 1.0444e-05 Force max component initial, final = 0.0438586 1.02557e-05 Final line search alpha, max atom move = 1 1.02557e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53977 | 0.53977 | 0.53977 | 0.0 | 88.34 Neigh | 0.0032775 | 0.0032775 | 0.0032775 | 0.0 | 0.54 Comm | 0.014736 | 0.014736 | 0.014736 | 0.0 | 2.41 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.02 Modify | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.09 Other | | 0.05256 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 12264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12264 -395.47243 -395.47243 31.825492 25.818769 30.178248 39.479461 -395.47243 0 12300 -395.47245 -395.47245 -0.9574873 -0.79389288 -3.1237981 1.0452291 -395.47245 0 12400 -395.47245 -395.47245 -0.10451084 0.021992896 -0.47816699 0.14264158 -395.47245 0 12500 -395.47245 -395.47245 0.14873096 0.14175007 0.073361356 0.23108144 -395.47245 0 12600 -395.47245 -395.47245 -0.084261055 -0.042437861 -0.062868022 -0.14747728 -395.47245 0 12700 -395.47245 -395.47245 -0.00028172122 0.0011516918 -0.0013295925 -0.00066726293 -395.47245 0 12800 -395.47245 -395.47245 -5.8255255e-06 -4.8752626e-06 -3.9748336e-06 -8.6264802e-06 -395.47245 0 12900 -395.47245 -395.47245 -1.5952144e-08 -1.0797085e-08 -1.0919254e-08 -2.6140093e-08 -395.47245 0 13000 -395.47245 -395.47245 -1.3542836e-09 -7.307857e-09 1.6888575e-09 1.5561486e-09 -395.47245 0 13029 -395.47245 -395.47245 -7.4345505e-09 -5.3386135e-09 -8.4622273e-09 -8.5028106e-09 -395.47245 0 Loop time of 0.796706 on 1 procs for 765 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.472434481 -395.472448348 -395.472448348 Force two-norm initial, final = 0.0678112 1.60506e-11 Force max component initial, final = 0.0473356 1.0195e-11 Final line search alpha, max atom move = 1 1.0195e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71989 | 0.71989 | 0.71989 | 0.0 | 90.36 Neigh | 0.002816 | 0.002816 | 0.002816 | 0.0 | 0.35 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 2.29 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.02 Modify | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.09 Other | | 0.05495 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15611 ave 15611 max 15611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15611 Ave neighs/atom = 134.578 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 : 13029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13029 -395.46673 -395.46673 33.760967 27.412926 32.15308 41.716894 -395.46673 0 13100 -395.46675 -395.46675 0.64825369 0.38148352 1.2172973 0.34598024 -395.46675 0 13200 -395.46675 -395.46675 -0.087747616 -0.24009836 -0.0073253594 -0.015819125 -395.46675 0 13300 -395.46675 -395.46675 -0.0060229555 -0.0091586235 0.027791398 -0.03670164 -395.46675 0 13333 -395.46675 -395.46675 -9.2398002e-05 -0.00027382801 0.00039006389 -0.00039342988 -395.46675 0 Loop time of 0.623671 on 1 procs for 304 steps with 116 atoms 49.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.466733874 -395.466749122 -395.466749122 Force two-norm initial, final = 0.0718882 3.26856e-06 Force max component initial, final = 0.0500203 7.28766e-07 Final line search alpha, max atom move = 1 7.28766e-07 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5623 | 0.5623 | 0.5623 | 0.0 | 90.16 Neigh | 0.004796 | 0.004796 | 0.004796 | 0.0 | 0.77 Comm | 0.0088425 | 0.0088425 | 0.0088425 | 0.0 | 1.42 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.05 Other | | 0.04733 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 13333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13333 -395.4605 -395.4605 35.838067 28.861738 34.300767 44.351695 -395.4605 0 13400 -395.46051 -395.46051 0.80503591 0.67093428 0.78514836 0.95902509 -395.46051 0 13500 -395.46051 -395.46051 0.089061614 -0.17841114 0.13696848 0.3086275 -395.46051 0 13600 -395.46051 -395.46051 0.024763658 -0.080498913 0.05236711 0.10242277 -395.46051 0 13700 -395.46051 -395.46051 -0.033820486 -0.092878318 0.0065196909 -0.01510283 -395.46051 0 13800 -395.46051 -395.46051 -0.007886223 -0.011877737 -0.00043267602 -0.011348256 -395.46051 0 13900 -395.46051 -395.46051 -0.00088827343 0.00011113315 -0.00036550502 -0.0024104484 -395.46051 0 14000 -395.46051 -395.46051 -0.00019402774 -0.00084601854 0.0004720097 -0.00020807439 -395.46051 0 14100 -395.46051 -395.46051 2.11248e-07 -5.0389072e-07 9.1081583e-07 2.2681888e-07 -395.46051 0 14200 -395.46051 -395.46051 -5.4184296e-08 -4.2174023e-08 -5.036221e-08 -7.0016654e-08 -395.46051 0 14300 -395.46051 -395.46051 -3.9628955e-09 -1.2482406e-08 1.8587619e-08 -1.7993899e-08 -395.46051 0 14378 -395.46051 -395.46051 6.3385259e-09 4.3534848e-09 4.7227776e-09 9.9393153e-09 -395.46051 0 Loop time of 1.37037 on 1 procs for 1045 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.460495462 -395.460512413 -395.460512413 Force two-norm initial, final = 0.0763584 1.65877e-11 Force max component initial, final = 0.0531817 1.19184e-11 Final line search alpha, max atom move = 1 1.19184e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 88.53 Neigh | 0.0021849 | 0.0021849 | 0.0021849 | 0.0 | 0.16 Comm | 0.038539 | 0.038539 | 0.038539 | 0.0 | 2.81 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.07 Other | | 0.1152 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 14378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14378 -395.45372 -395.45372 37.550034 30.043568 36.281076 46.325457 -395.45372 0 14400 -395.45374 -395.45374 2.9910188 1.960871 6.3294239 0.68276139 -395.45374 0 14500 -395.45374 -395.45374 -0.48157269 -0.16080189 -0.27117717 -1.012739 -395.45374 0 14600 -395.45374 -395.45374 0.049321707 -0.30235792 -0.24220947 0.69253251 -395.45374 0 14700 -395.45374 -395.45374 0.3250471 0.44346001 0.43276529 0.098916014 -395.45374 0 14800 -395.45374 -395.45374 -0.013826318 -0.019090732 -0.0087796016 -0.013608619 -395.45374 0 14900 -395.45374 -395.45374 0.0013849788 0.0015295397 0.0011283171 0.0014970795 -395.45374 0 14922 -395.45374 -395.45374 0.00058233169 8.6681835e-06 0.0015730181 0.00016530876 -395.45374 0 Loop time of 1.08217 on 1 procs for 544 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.453722432 -395.453741019 -395.453741019 Force two-norm initial, final = 0.0800022 2.21314e-06 Force max component initial, final = 0.0555509 1.88633e-06 Final line search alpha, max atom move = 1 1.88633e-06 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93276 | 0.93276 | 0.93276 | 0.0 | 86.19 Neigh | 0.01986 | 0.01986 | 0.01986 | 0.0 | 1.84 Comm | 0.042184 | 0.042184 | 0.042184 | 0.0 | 3.90 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.05 Other | | 0.08664 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 14922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14922 -395.44642 -395.44642 39.397773 31.184994 38.439623 48.568701 -395.44642 0 15000 -395.44644 -395.44644 -0.40032329 -1.6005228 0.90163537 -0.50208241 -395.44644 0 15100 -395.44644 -395.44644 -0.027812467 0.015918611 -0.10963829 0.010282275 -395.44644 0 15200 -395.44644 -395.44644 -0.01042888 -0.039993614 0.017787073 -0.0090800983 -395.44644 0 15300 -395.44644 -395.44644 0.011636481 0.0063394446 0.012066662 0.016503336 -395.44644 0 15400 -395.44644 -395.44644 0.027425658 0.050875019 0.01108025 0.020321707 -395.44644 0 15500 -395.44644 -395.44644 0.009075852 0.0014685657 0.0096812919 0.016077698 -395.44644 0 15600 -395.44644 -395.44644 0.0040301491 0.0071521596 0.0045179732 0.00042031445 -395.44644 0 15700 -395.44644 -395.44644 -6.9585435e-05 -0.0010425364 -0.00084451089 0.001678291 -395.44644 0 15800 -395.44644 -395.44644 -5.7151267e-06 -1.5248351e-05 1.3713739e-06 -3.2684025e-06 -395.44644 0 15900 -395.44644 -395.44644 1.0630523e-09 2.7267683e-09 -2.0552513e-09 2.51764e-09 -395.44644 0 16000 -395.44644 -395.44644 9.7837265e-09 9.4901091e-09 5.4216895e-09 1.4439381e-08 -395.44644 0 16045 -395.44644 -395.44644 -1.8997326e-09 -1.04973e-09 -1.2896577e-09 -3.3598101e-09 -395.44644 0 Loop time of 1.88255 on 1 procs for 1123 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.446420431 -395.446440738 -395.446440738 Force two-norm initial, final = 0.0839874 5.42768e-12 Force max component initial, final = 0.0582435 4.02916e-12 Final line search alpha, max atom move = 1 4.02916e-12 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6246 | 1.6246 | 1.6246 | 0.0 | 86.30 Neigh | 0.01812 | 0.01812 | 0.01812 | 0.0 | 0.96 Comm | 0.061047 | 0.061047 | 0.061047 | 0.0 | 3.24 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.06 Other | | 0.1774 | | | 9.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 16045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16045 -395.4386 -395.4386 41.070964 32.17833 40.412972 50.62159 -395.4386 0 16100 -395.43862 -395.43862 -0.044541791 0.12210402 -0.24666725 -0.0090621411 -395.43862 0 16200 -395.43862 -395.43862 -0.32397601 -0.38686378 0.048545977 -0.63361022 -395.43862 0 16300 -395.43862 -395.43862 0.35153049 -0.21250927 0.67199456 0.59510616 -395.43862 0 16400 -395.43862 -395.43862 0.0032690443 -0.010279332 0.01094834 0.0091381241 -395.43862 0 16500 -395.43862 -395.43862 0.010274178 0.030924964 4.5586719e-05 -0.00014801716 -395.43862 0 16600 -395.43862 -395.43862 -4.8861375e-05 -0.00045269834 -0.00030292774 0.00060904195 -395.43862 0 16700 -395.43862 -395.43862 0.0019315306 0.0009250098 0.0026098869 0.002259695 -395.43862 0 16800 -395.43862 -395.43862 2.6713144e-06 -5.5999905e-05 -8.5141396e-06 7.2527987e-05 -395.43862 0 16900 -395.43862 -395.43862 -9.2896625e-07 -1.3140469e-06 -4.6591591e-07 -1.0069359e-06 -395.43862 0 17000 -395.43862 -395.43862 -1.7335171e-11 5.4874016e-09 5.8829328e-09 -1.142234e-08 -395.43862 0 17011 -395.43862 -395.43862 8.6482777e-11 4.5699688e-11 5.5879079e-10 -3.4504214e-10 -395.43862 0 Loop time of 1.17234 on 1 procs for 966 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.438597768 -395.438620366 -395.438620366 Force two-norm initial, final = 0.0876159 1.56262e-12 Force max component initial, final = 0.0607082 6.70154e-13 Final line search alpha, max atom move = 1 6.70154e-13 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 88.44 Neigh | 0.0076585 | 0.0076585 | 0.0076585 | 0.0 | 0.65 Comm | 0.024494 | 0.024494 | 0.024494 | 0.0 | 2.09 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.02 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.08 Other | | 0.1022 | | | 8.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15627 ave 15627 max 15627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15627 Ave neighs/atom = 134.716 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 : 17011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17011 -395.43027 -395.43027 42.820158 33.127938 42.30744 53.025096 -395.43027 0 17100 -395.43029 -395.43029 -0.49141661 -1.3659088 -0.17047101 0.062129974 -395.43029 0 17200 -395.43029 -395.43029 0.069521454 0.060791294 0.10026277 0.047510298 -395.43029 0 17300 -395.43029 -395.43029 0.064484733 0.097209726 0.024291922 0.071952551 -395.43029 0 17400 -395.43029 -395.43029 -0.026098722 0.015825307 -0.037890104 -0.05623137 -395.43029 0 17500 -395.43029 -395.43029 -0.008948055 -0.016304938 -0.022213907 0.01167468 -395.43029 0 17600 -395.43029 -395.43029 -0.0023077853 -0.0035369905 0.0013085699 -0.0046949353 -395.43029 0 17680 -395.43029 -395.43029 -0.0034112306 0.0012372524 -0.0054327907 -0.0060381534 -395.43029 0 Loop time of 0.770141 on 1 procs for 669 steps with 116 atoms 80.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.43026851 -395.430293874 -395.430293874 Force two-norm initial, final = 0.0914888 1.16537e-05 Force max component initial, final = 0.0635938 7.24182e-06 Final line search alpha, max atom move = 1 7.24182e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69275 | 0.69275 | 0.69275 | 0.0 | 89.95 Neigh | 0.0079176 | 0.0079176 | 0.0079176 | 0.0 | 1.03 Comm | 0.016782 | 0.016782 | 0.016782 | 0.0 | 2.18 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00064087 | 0.00064087 | 0.00064087 | 0.0 | 0.08 Other | | 0.05194 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 17680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17680 -395.42145 -395.42145 44.492801 33.967178 44.036745 55.47448 -395.42145 0 17700 -395.42148 -395.42148 2.1427815 0.33097576 3.1166042 2.9807646 -395.42148 0 17800 -395.42148 -395.42148 -0.053794684 -0.038023776 -0.040021929 -0.083338346 -395.42148 0 17900 -395.42148 -395.42148 -0.052505632 0.0070294986 -0.06363754 -0.10090885 -395.42148 0 18000 -395.42148 -395.42148 -0.014938335 -0.02126095 -0.024891597 0.0013375428 -395.42148 0 18100 -395.42148 -395.42148 0.035080851 0.02950928 0.047276612 0.028456662 -395.42148 0 18200 -395.42148 -395.42148 -0.020340266 -0.024757066 -0.020200555 -0.016063177 -395.42148 0 18300 -395.42148 -395.42148 -0.038947451 -0.031647237 -0.030718593 -0.054476524 -395.42148 0 18316 -395.42148 -395.42148 -0.020413043 -0.013718212 -0.024523398 -0.02299752 -395.42148 0 Loop time of 0.714726 on 1 procs for 636 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.421453643 -395.421481653 -395.421481653 Force two-norm initial, final = 0.0952414 4.57828e-05 Force max component initial, final = 0.0665349 2.94138e-05 Final line search alpha, max atom move = 1 2.94138e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62816 | 0.62816 | 0.62816 | 0.0 | 87.89 Neigh | 0.0086496 | 0.0086496 | 0.0086496 | 0.0 | 1.21 Comm | 0.031209 | 0.031209 | 0.031209 | 0.0 | 4.37 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.08 Other | | 0.04602 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 18316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18316 -395.41218 -395.41218 46.271432 34.887441 45.564719 58.362137 -395.41218 0 18400 -395.41221 -395.41221 -0.6098059 -0.48325419 -0.67948055 -0.66668297 -395.41221 0 18500 -395.41221 -395.41221 0.021371146 0.12664578 -0.10915511 0.046622768 -395.41221 0 18600 -395.41221 -395.41221 -0.033684565 -0.055453212 -0.037703676 -0.0078968068 -395.41221 0 18700 -395.41221 -395.41221 -0.0025347379 -0.010326777 0.0040707728 -0.0013482096 -395.41221 0 18800 -395.41221 -395.41221 -0.0016502976 -0.0014278265 -0.0019853869 -0.0015376795 -395.41221 0 18900 -395.41221 -395.41221 -9.4434301e-06 -5.6156928e-05 1.2562068e-08 2.7814075e-05 -395.41221 0 19000 -395.41221 -395.41221 -1.704115e-07 1.5123832e-07 -1.1252924e-06 4.6281959e-07 -395.41221 0 19100 -395.41221 -395.41221 -7.0263348e-09 -3.2452358e-08 2.0185476e-09 9.3548059e-09 -395.41221 0 19142 -395.41221 -395.41221 -6.1150839e-10 -4.442923e-09 1.102226e-09 1.5061719e-09 -395.41221 0 Loop time of 0.880119 on 1 procs for 826 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.412179282 -395.4122109 -395.4122109 Force two-norm initial, final = 0.0993034 6.11221e-12 Force max component initial, final = 0.0700021 5.32932e-12 Final line search alpha, max atom move = 1 5.32932e-12 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79534 | 0.79534 | 0.79534 | 0.0 | 90.37 Neigh | 0.0053408 | 0.0053408 | 0.0053408 | 0.0 | 0.61 Comm | 0.018946 | 0.018946 | 0.018946 | 0.0 | 2.15 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.02 Modify | 0.00073481 | 0.00073481 | 0.00073481 | 0.0 | 0.08 Other | | 0.05955 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19142 -395.40248 -395.40248 47.577471 35.54307 46.565753 60.623591 -395.40248 0 19200 -395.40252 -395.40252 6.533577 4.7070087 9.5841803 5.3095419 -395.40252 0 19300 -395.40252 -395.40252 -0.020685547 0.04967728 -0.0014807551 -0.11025316 -395.40252 0 19400 -395.40252 -395.40252 0.077622946 0.25002498 0.16686345 -0.18401959 -395.40252 0 19500 -395.40252 -395.40252 0.00057052513 -0.0047226112 0.011724251 -0.0052900643 -395.40252 0 19600 -395.40252 -395.40252 -0.0060659489 -0.0069004095 -0.0040084891 -0.0072889482 -395.40252 0 19700 -395.40252 -395.40252 8.4956515e-06 1.3559845e-05 -1.5776648e-05 2.7703757e-05 -395.40252 0 19800 -395.40252 -395.40252 -6.8593019e-09 1.2952256e-08 -9.6806952e-09 -2.3849467e-08 -395.40252 0 19900 -395.40252 -395.40252 -2.334589e-08 -1.3719377e-08 -8.6894873e-08 3.0576579e-08 -395.40252 0 19939 -395.40252 -395.40252 -5.8843376e-10 -4.7397002e-10 -1.6655764e-09 3.7424512e-10 -395.40252 0 Loop time of 0.769247 on 1 procs for 797 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 = -395.402481977 -395.402517019 -395.402517019 Force two-norm initial, final = 0.102336 4.45059e-12 Force max component initial, final = 0.0727187 1.99795e-12 Final line search alpha, max atom move = 1 1.99795e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65999 | 0.65999 | 0.65999 | 0.0 | 85.80 Neigh | 0.0097563 | 0.0097563 | 0.0097563 | 0.0 | 1.27 Comm | 0.019912 | 0.019912 | 0.019912 | 0.0 | 2.59 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.02 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.10 Other | | 0.07869 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3650 ave 3650 max 3650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 19939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19939 -395.3924 -395.3924 48.814531 36.235589 47.154085 63.05392 -395.3924 0 20000 -395.39244 -395.39244 -2.497394 -2.0956758 -2.8756153 -2.5208911 -395.39244 0 20100 -395.39244 -395.39244 -0.56695224 -0.69908208 -0.69794634 -0.30382831 -395.39244 0 20200 -395.39244 -395.39244 0.021261033 -0.014662417 0.037113337 0.041332177 -395.39244 0 20300 -395.39244 -395.39244 0.0041980374 -0.0036245728 0.014957341 0.001261344 -395.39244 0 20400 -395.39244 -395.39244 0.00033162723 0.00036332674 0.00020859435 0.00042296059 -395.39244 0 20500 -395.39244 -395.39244 1.6448148e-06 1.6812682e-06 2.3368183e-06 9.1635787e-07 -395.39244 0 20565 -395.39244 -395.39244 -4.9483555e-07 1.4697965e-06 -1.4671731e-06 -1.4871301e-06 -395.39244 0 Loop time of 0.732017 on 1 procs for 626 steps with 116 atoms 78.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.392404875 -395.392444119 -395.392444119 Force two-norm initial, final = 0.105289 3.2387e-09 Force max component initial, final = 0.0756383 1.78398e-09 Final line search alpha, max atom move = 1 1.78398e-09 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63373 | 0.63373 | 0.63373 | 0.0 | 86.57 Neigh | 0.0063477 | 0.0063477 | 0.0063477 | 0.0 | 0.87 Comm | 0.015361 | 0.015361 | 0.015361 | 0.0 | 2.10 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.08 Other | | 0.07584 | | | 10.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 20565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20565 -395.382 -395.382 50.280802 37.02635 47.659086 66.156971 -395.382 0 20600 -395.38204 -395.38204 -1.7907846 -2.0164886 -1.6349646 -1.7209007 -395.38204 0 20700 -395.38204 -395.38204 0.018167626 -0.046470901 0.17502489 -0.074051115 -395.38204 0 20800 -395.38204 -395.38204 -0.020484772 -0.14569769 0.1481584 -0.063915022 -395.38204 0 20900 -395.38204 -395.38204 0.040807033 -0.0047215146 0.035347021 0.091795592 -395.38204 0 21000 -395.38204 -395.38204 0.0025953044 0.0040404658 0.0022265082 0.0015189394 -395.38204 0 21100 -395.38204 -395.38204 5.652749e-05 -3.4950965e-05 7.0128946e-05 0.00013440449 -395.38204 0 21200 -395.38204 -395.38204 4.9963097e-07 -1.0096154e-05 2.7779022e-06 8.8171442e-06 -395.38204 0 21300 -395.38204 -395.38204 3.0237677e-07 5.2910847e-07 1.2203641e-07 2.5598544e-07 -395.38204 0 21400 -395.38204 -395.38204 -2.224508e-09 -3.5526289e-09 1.680618e-08 -1.9927075e-08 -395.38204 0 21433 -395.38204 -395.38204 -6.8311077e-09 -5.051039e-09 -4.9537078e-09 -1.0488576e-08 -395.38204 0 Loop time of 0.81903 on 1 procs for 868 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 = -395.382000113 -395.382044922 -395.382044922 Force two-norm initial, final = 0.108881 1.55298e-11 Force max component initial, final = 0.0793655 1.2583e-11 Final line search alpha, max atom move = 1 1.2583e-11 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72328 | 0.72328 | 0.72328 | 0.0 | 88.31 Neigh | 0.0071359 | 0.0071359 | 0.0071359 | 0.0 | 0.87 Comm | 0.021331 | 0.021331 | 0.021331 | 0.0 | 2.60 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.02 Modify | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.10 Other | | 0.06627 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 21433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21433 -395.37133 -395.37133 51.540053 37.92384 47.692661 69.003657 -395.37133 0 21500 -395.37138 -395.37138 0.4558588 0.49758621 0.49873594 0.37125424 -395.37138 0 21600 -395.37138 -395.37138 0.16738051 0.24577488 0.1280831 0.12828354 -395.37138 0 21700 -395.37138 -395.37138 -0.00010954267 0.0030905331 0.00042188086 -0.003841042 -395.37138 0 21800 -395.37138 -395.37138 0.027452479 0.032982731 0.046425009 0.0029496975 -395.37138 0 21900 -395.37138 -395.37138 0.00084827685 0.0024660801 0.0010823552 -0.0010036047 -395.37138 0 22000 -395.37138 -395.37138 0.00041970427 0.00070046748 -3.5726832e-05 0.00059437215 -395.37138 0 22100 -395.37138 -395.37138 0.00047662319 0.00024197242 0.00051393682 0.00067396033 -395.37138 0 22200 -395.37138 -395.37138 -1.0538817e-06 -1.1726563e-06 -8.8734844e-08 -1.9002539e-06 -395.37138 0 22300 -395.37138 -395.37138 -2.4540325e-08 -8.2462568e-08 1.104206e-08 -2.2004681e-09 -395.37138 0 22338 -395.37138 -395.37138 -3.5267052e-08 -6.2992072e-09 -4.371921e-08 -5.5782739e-08 -395.37138 0 Loop time of 1.26575 on 1 procs for 905 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.371329306 -395.371379758 -395.371379758 Force two-norm initial, final = 0.11203 9.88034e-11 Force max component initial, final = 0.0827858 6.69257e-11 Final line search alpha, max atom move = 1 6.69257e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.145 | 1.145 | 1.145 | 0.0 | 90.46 Neigh | 0.0082529 | 0.0082529 | 0.0082529 | 0.0 | 0.65 Comm | 0.023382 | 0.023382 | 0.023382 | 0.0 | 1.85 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.02 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.08 Other | | 0.08794 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 22338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22338 -395.36046 -395.36046 52.85239 38.854851 47.649249 72.053069 -395.36046 0 22400 -395.36051 -395.36051 -0.37486382 -0.79876434 -0.021544552 -0.30428257 -395.36051 0 22500 -395.36052 -395.36052 -0.16771138 -0.10927819 -0.033640881 -0.36021506 -395.36052 0 22600 -395.36052 -395.36052 -0.11976951 -0.33541379 -0.24112764 0.21723291 -395.36052 0 22700 -395.36052 -395.36052 0.020577182 0.0097916945 0.040019484 0.011920367 -395.36052 0 22800 -395.36052 -395.36052 0.0031554763 0.0050788294 0.00048155389 0.0039060456 -395.36052 0 22900 -395.36052 -395.36052 0.00050820733 0.00046821424 0.0005500121 0.00050639567 -395.36052 0 23000 -395.36052 -395.36052 0.00058043073 0.00025272401 0.0009331329 0.00055543527 -395.36052 0 23100 -395.36052 -395.36052 2.5785685e-06 -3.8220799e-05 2.2096571e-05 2.3859933e-05 -395.36052 0 23200 -395.36052 -395.36052 8.9331029e-08 -1.2384667e-07 8.5716374e-07 -4.6532398e-07 -395.36052 0 23300 -395.36052 -395.36052 4.5037744e-10 4.5056516e-10 6.2706639e-10 2.7350075e-10 -395.36052 0 23375 -395.36052 -395.36052 -6.4450852e-10 1.919044e-09 -1.224565e-10 -3.730113e-09 -395.36052 0 Loop time of 1.07409 on 1 procs for 1037 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 = -395.360458389 -395.360515139 -395.360515139 Force two-norm initial, final = 0.115383 5.20103e-12 Force max component initial, final = 0.0864499 4.47552e-12 Final line search alpha, max atom move = 1 4.47552e-12 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94567 | 0.94567 | 0.94567 | 0.0 | 88.04 Neigh | 0.011751 | 0.011751 | 0.011751 | 0.0 | 1.09 Comm | 0.027351 | 0.027351 | 0.027351 | 0.0 | 2.55 Output | 0.00021482 | 0.00021482 | 0.00021482 | 0.0 | 0.02 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.10 Other | | 0.08803 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 26 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 : 23375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23375 -395.34946 -395.34946 53.803622 39.725023 47.248044 74.4378 -395.34946 0 23400 -395.34951 -395.34951 -7.6359192 -12.318795 2.8993025 -13.488265 -395.34951 0 23500 -395.34952 -395.34952 0.45500796 -0.97351263 -1.2225165 3.561053 -395.34952 0 23600 -395.34952 -395.34952 0.055897807 0.049880384 0.043755415 0.074057623 -395.34952 0 23700 -395.34952 -395.34952 -0.0090268144 -0.0095547554 -0.0086891849 -0.008836503 -395.34952 0 23800 -395.34952 -395.34952 -0.00081776805 -0.0018330201 -0.00020061229 -0.00041967172 -395.34952 0 23900 -395.34952 -395.34952 -2.8169083e-05 -1.2593871e-05 2.6541683e-05 -9.8455062e-05 -395.34952 0 24000 -395.34952 -395.34952 -2.2085316e-05 -3.3605875e-05 -5.5835178e-06 -2.7066556e-05 -395.34952 0 24100 -395.34952 -395.34952 -5.5205079e-07 -2.0644428e-06 5.8291891e-06 -5.4208987e-06 -395.34952 0 24200 -395.34952 -395.34952 1.3841481e-09 3.1664134e-09 1.3440822e-08 -1.2454792e-08 -395.34952 0 24290 -395.34952 -395.34952 2.7819574e-09 4.0874092e-09 2.6106013e-09 1.6478619e-09 -395.34952 0 Loop time of 1.05482 on 1 procs for 915 steps with 116 atoms 83.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.349458227 -395.349521424 -395.349521424 Force two-norm initial, final = 0.117892 7.10182e-12 Force max component initial, final = 0.0893173 4.90475e-12 Final line search alpha, max atom move = 1 4.90475e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93236 | 0.93236 | 0.93236 | 0.0 | 88.39 Neigh | 0.0094795 | 0.0094795 | 0.0094795 | 0.0 | 0.90 Comm | 0.023723 | 0.023723 | 0.023723 | 0.0 | 2.25 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.02 Modify | 0.0009253 | 0.0009253 | 0.0009253 | 0.0 | 0.09 Other | | 0.08816 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3651 ave 3651 max 3651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 24290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24290 -395.3384 -395.3384 54.526775 40.379714 46.727817 76.472793 -395.3384 0 24300 -395.33845 -395.33845 -17.384059 -24.149901 -44.13959 16.137315 -395.33845 0 24400 -395.33847 -395.33847 -0.50311135 -0.3907695 -0.46051786 -0.6580467 -395.33847 0 24500 -395.33847 -395.33847 0.040320426 0.063155372 0.018674693 0.039131212 -395.33847 0 24600 -395.33847 -395.33847 -0.011955563 -0.094834793 0.038643674 0.02032443 -395.33847 0 24700 -395.33847 -395.33847 0.0021012692 -0.03800234 0.03514133 0.0091648173 -395.33847 0 24800 -395.33847 -395.33847 0.0076521054 0.012949628 -3.8512916e-06 0.010010539 -395.33847 0 24900 -395.33847 -395.33847 5.1859315e-05 -0.0027969883 -0.0033355759 0.0062881422 -395.33847 0 25000 -395.33847 -395.33847 0.00074907161 -0.0042542486 0.0078508388 -0.0013493754 -395.33847 0 25100 -395.33847 -395.33847 -2.4408381e-05 -3.8306837e-05 -1.9314241e-05 -1.5604066e-05 -395.33847 0 25200 -395.33847 -395.33847 8.3697669e-07 6.9574045e-07 4.6201666e-07 1.3531729e-06 -395.33847 0 25300 -395.33847 -395.33847 1.363337e-07 1.3182554e-07 1.3580467e-07 1.4137088e-07 -395.33847 0 25331 -395.33847 -395.33847 3.8090802e-09 2.7921096e-09 -1.5612481e-08 2.4247612e-08 -395.33847 0 Loop time of 1.30721 on 1 procs for 1041 steps with 116 atoms 81.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.338399618 -395.338468543 -395.338468543 Force two-norm initial, final = 0.119925 4.17858e-11 Force max component initial, final = 0.0917656 2.90972e-11 Final line search alpha, max atom move = 1 2.90972e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1155 | 1.1155 | 1.1155 | 0.0 | 85.34 Neigh | 0.027601 | 0.027601 | 0.027601 | 0.0 | 2.11 Comm | 0.041029 | 0.041029 | 0.041029 | 0.0 | 3.14 Output | 0.00023937 | 0.00023937 | 0.00023937 | 0.0 | 0.02 Modify | 0.0011296 | 0.0011296 | 0.0011296 | 0.0 | 0.09 Other | | 0.1217 | | | 9.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 25331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25331 -395.32735 -395.32735 54.547036 40.397972 46.007546 77.235589 -395.32735 0 25400 -395.32742 -395.32742 0.83206792 0.52894 0.69739558 1.2698682 -395.32742 0 25500 -395.32742 -395.32742 0.037243812 0.011765107 0.038086175 0.061880154 -395.32742 0 25600 -395.32742 -395.32742 -0.025346719 -0.010418632 -0.02725214 -0.038369384 -395.32742 0 25700 -395.32742 -395.32742 5.367625e-07 0.0013009986 -0.0014925798 0.00019319146 -395.32742 0 25800 -395.32742 -395.32742 0.00010819996 -0.00012640634 7.1038732e-05 0.0003799675 -395.32742 0 25875 -395.32742 -395.32742 -2.2382952e-07 2.2334629e-06 -7.0978525e-07 -2.1951662e-06 -395.32742 0 Loop time of 0.786053 on 1 procs for 544 steps with 116 atoms 65.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.327347852 -395.327419932 -395.327419932 Force two-norm initial, final = 0.120306 8.43803e-09 Force max component initial, final = 0.0926878 2.68047e-09 Final line search alpha, max atom move = 1 2.68047e-09 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70571 | 0.70571 | 0.70571 | 0.0 | 89.78 Neigh | 0.0077047 | 0.0077047 | 0.0077047 | 0.0 | 0.98 Comm | 0.014185 | 0.014185 | 0.014185 | 0.0 | 1.80 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.07 Other | | 0.05781 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 25875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25875 -395.31635 -395.31635 53.586674 39.346391 45.113621 76.300011 -395.31635 0 25900 -395.31642 -395.31642 -0.70355261 -1.411386 -0.45621198 -0.24305989 -395.31642 0 26000 -395.31643 -395.31643 0.031568614 0.13541263 0.10441105 -0.14511783 -395.31643 0 26100 -395.31643 -395.31643 0.10027622 -0.10308662 -0.066823921 0.4707392 -395.31643 0 26200 -395.31643 -395.31643 0.013247529 0.0083781155 0.017372039 0.013992433 -395.31643 0 26300 -395.31643 -395.31643 -0.0022965655 -0.0019108338 -0.0093029162 0.0043240536 -395.31643 0 26400 -395.31643 -395.31643 -5.9005015e-05 -4.6697789e-05 -0.00022054416 9.0226905e-05 -395.31643 0 26500 -395.31643 -395.31643 -1.2294972e-05 -2.9669996e-05 -9.6791644e-06 2.4642434e-06 -395.31643 0 26600 -395.31643 -395.31643 3.6204448e-09 -4.0862361e-07 1.5585024e-07 2.6363471e-07 -395.31643 0 26700 -395.31643 -395.31643 4.1172257e-10 9.167685e-10 2.0666651e-10 1.1173269e-10 -395.31643 0 26764 -395.31643 -395.31643 8.7384194e-10 -1.0218623e-10 1.3055536e-09 1.4181585e-09 -395.31643 0 Loop time of 0.871468 on 1 procs for 889 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.31635403 -395.316425716 -395.316425716 Force two-norm initial, final = 0.118411 2.41197e-12 Force max component initial, final = 0.091572 1.70205e-12 Final line search alpha, max atom move = 1 1.70205e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76899 | 0.76899 | 0.76899 | 0.0 | 88.24 Neigh | 0.010564 | 0.010564 | 0.010564 | 0.0 | 1.21 Comm | 0.021976 | 0.021976 | 0.021976 | 0.0 | 2.52 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.02 Modify | 0.00085497 | 0.00085497 | 0.00085497 | 0.0 | 0.10 Other | | 0.0689 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 26764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26764 -395.30545 -395.30545 52.159476 37.547461 44.240862 74.690105 -395.30545 0 26800 -395.30552 -395.30552 2.3960922 2.5579009 0.45703599 4.1733398 -395.30552 0 26900 -395.30552 -395.30552 0.60696772 0.84291078 0.8437098 0.13428257 -395.30552 0 27000 -395.30552 -395.30552 -0.069537833 -0.10923348 -0.01954843 -0.079831594 -395.30552 0 27100 -395.30552 -395.30552 -0.038307297 0.02656244 -0.045661484 -0.095822847 -395.30552 0 27200 -395.30552 -395.30552 -8.0020902e-05 -0.00022717196 0.00077869652 -0.00079158727 -395.30552 0 27300 -395.30552 -395.30552 -1.0333892e-07 -5.6863639e-08 1.1838311e-06 -1.4369842e-06 -395.30552 0 27400 -395.30552 -395.30552 7.7071267e-08 1.2068894e-07 -5.5175739e-08 1.657006e-07 -395.30552 0 27500 -395.30552 -395.30552 -1.2576935e-09 6.4386546e-09 6.1145403e-09 -1.6326276e-08 -395.30552 0 27597 -395.30552 -395.30552 2.5003646e-09 2.3386711e-09 4.146245e-09 1.0161777e-09 -395.30552 0 Loop time of 0.80645 on 1 procs for 833 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.305451734 -395.305520923 -395.305520923 Force two-norm initial, final = 0.115516 6.2441e-12 Force max component initial, final = 0.0896466 4.97686e-12 Final line search alpha, max atom move = 1 4.97686e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69935 | 0.69935 | 0.69935 | 0.0 | 86.72 Neigh | 0.0074241 | 0.0074241 | 0.0074241 | 0.0 | 0.92 Comm | 0.020065 | 0.020065 | 0.020065 | 0.0 | 2.49 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.02 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.10 Other | | 0.07867 | | | 9.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3652 ave 3652 max 3652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 27597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27597 -395.29467 -395.29467 50.112339 35.389257 43.014549 71.933212 -395.29467 0 27600 -395.29468 -395.29468 49.278088 48.955254 45.324076 53.554934 -395.29468 0 27700 -395.29473 -395.29473 -0.57701121 -0.14138991 -0.90413489 -0.68550883 -395.29473 0 27800 -395.29473 -395.29473 -0.091571829 -0.084221986 -0.090369796 -0.10012371 -395.29473 0 27900 -395.29473 -395.29473 -0.032105919 -0.029479399 -0.028494324 -0.038344033 -395.29473 0 28000 -395.29473 -395.29473 0.0001458603 0.0010526144 0.0075634706 -0.0081785041 -395.29473 0 28050 -395.29473 -395.29473 -0.00028532985 -0.00013752544 -0.00020181268 -0.00051665143 -395.29473 0 Loop time of 0.440336 on 1 procs for 453 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.294669349 -395.294734901 -395.294734901 Force two-norm initial, final = 0.111131 1.0196e-06 Force max component initial, final = 0.0863441 6.20168e-07 Final line search alpha, max atom move = 1 6.20168e-07 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37214 | 0.37214 | 0.37214 | 0.0 | 84.51 Neigh | 0.010001 | 0.010001 | 0.010001 | 0.0 | 2.27 Comm | 0.026845 | 0.026845 | 0.026845 | 0.0 | 6.10 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.03 Modify | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.09 Other | | 0.03085 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 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 : 28050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28050 -395.28403 -395.28403 47.609148 32.555417 41.782997 68.48903 -395.28403 0 28100 -395.28409 -395.28409 -1.5728159 1.2588832 -3.3060933 -2.6712376 -395.28409 0 28200 -395.28409 -395.28409 -0.3785172 -0.50918356 0.091035863 -0.71740389 -395.28409 0 28300 -395.28409 -395.28409 0.1799453 -0.13041219 0.3279527 0.34229537 -395.28409 0 28400 -395.28409 -395.28409 -0.0045551722 0.053849505 0.034813735 -0.10232876 -395.28409 0 28500 -395.28409 -395.28409 0.012188211 0.0063648253 0.019054217 0.011145592 -395.28409 0 28600 -395.28409 -395.28409 -6.8047927e-07 -7.7255741e-06 -4.1580227e-06 9.842159e-06 -395.28409 0 28700 -395.28409 -395.28409 1.8438372e-06 4.8867037e-07 3.1205365e-06 1.9223046e-06 -395.28409 0 28800 -395.28409 -395.28409 -2.6463908e-08 -2.5229156e-08 -3.3586259e-08 -2.057631e-08 -395.28409 0 28836 -395.28409 -395.28409 2.9766622e-09 2.6205674e-09 3.6282407e-09 2.6811783e-09 -395.28409 0 Loop time of 0.744359 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 = -395.284028831 -395.284088701 -395.284088701 Force two-norm initial, final = 0.105754 6.64414e-12 Force max component initial, final = 0.0822158 4.35569e-12 Final line search alpha, max atom move = 1 4.35569e-12 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65283 | 0.65283 | 0.65283 | 0.0 | 87.70 Neigh | 0.0083778 | 0.0083778 | 0.0083778 | 0.0 | 1.13 Comm | 0.019847 | 0.019847 | 0.019847 | 0.0 | 2.67 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.10 Other | | 0.06235 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28836 -395.27354 -395.27354 44.504512 28.879115 40.525252 64.10917 -395.27354 0 28900 -395.27359 -395.27359 -4.2528926 -3.2442864 -4.409656 -5.1047355 -395.27359 0 29000 -395.27359 -395.27359 -1.2250439 -1.2224665 -1.2241827 -1.2284825 -395.27359 0 29100 -395.27359 -395.27359 0.025391936 0.096720972 -0.1089528 0.088407633 -395.27359 0 29200 -395.27359 -395.27359 -0.011394595 -0.0094254179 -0.0089607084 -0.015797658 -395.27359 0 29300 -395.27359 -395.27359 -0.01590747 -0.013813371 -0.011805008 -0.022104031 -395.27359 0 29400 -395.27359 -395.27359 -0.00014546305 -0.00026436447 -0.00044429687 0.00027227219 -395.27359 0 29500 -395.27359 -395.27359 -4.9604462e-05 -5.4838837e-06 -7.5333544e-05 -6.7995958e-05 -395.27359 0 29600 -395.27359 -395.27359 1.4383624e-07 1.3385373e-07 1.7842578e-07 1.1922922e-07 -395.27359 0 29655 -395.27359 -395.27359 7.2315378e-08 7.6393809e-08 5.3039724e-08 8.7512599e-08 -395.27359 0 Loop time of 0.855861 on 1 procs for 819 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.273539159 -395.273590924 -395.273590924 Force two-norm initial, final = 0.0990938 1.53444e-10 Force max component initial, final = 0.0769635 1.05061e-10 Final line search alpha, max atom move = 1 1.05061e-10 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75202 | 0.75202 | 0.75202 | 0.0 | 87.87 Neigh | 0.0116 | 0.0116 | 0.0116 | 0.0 | 1.36 Comm | 0.019715 | 0.019715 | 0.019715 | 0.0 | 2.30 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.09 Other | | 0.07163 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 29655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29655 -395.2632 -395.2632 41.362176 25.298801 39.053414 59.734313 -395.2632 0 29700 -395.26324 -395.26324 0.36017848 7.8471345 -4.6440536 -2.1225454 -395.26324 0 29800 -395.26325 -395.26325 0.28569199 0.13324082 0.16257067 0.56126448 -395.26325 0 29900 -395.26325 -395.26325 -0.014267388 0.073328664 -0.036876516 -0.079254311 -395.26325 0 30000 -395.26325 -395.26325 0.02332112 0.036979815 0.0092182051 0.02376534 -395.26325 0 30100 -395.26325 -395.26325 0.023715138 0.017794342 0.03875139 0.014599684 -395.26325 0 30200 -395.26325 -395.26325 3.0867663e-05 0.00019527339 3.7021636e-05 -0.00013969204 -395.26325 0 30300 -395.26325 -395.26325 7.3404811e-06 3.8557409e-06 8.4259165e-06 9.7397858e-06 -395.26325 0 30400 -395.26325 -395.26325 2.2831478e-07 1.9297233e-07 2.4547104e-07 2.4650097e-07 -395.26325 0 30500 -395.26325 -395.26325 -1.4002101e-08 1.9458498e-09 -8.4421951e-09 -3.5509957e-08 -395.26325 0 30600 -395.26325 -395.26325 -1.3872294e-10 9.0740801e-10 -4.0768474e-10 -9.1589209e-10 -395.26325 0 30628 -395.26325 -395.26325 1.1007993e-09 1.0138449e-09 1.1317715e-09 1.1567813e-09 -395.26325 0 Loop time of 1.00352 on 1 procs for 973 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.263202538 -395.263247162 -395.263247162 Force two-norm initial, final = 0.092415 2.42671e-12 Force max component initial, final = 0.0717162 1.38884e-12 Final line search alpha, max atom move = 1 1.38884e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88084 | 0.88084 | 0.88084 | 0.0 | 87.78 Neigh | 0.0079336 | 0.0079336 | 0.0079336 | 0.0 | 0.79 Comm | 0.040026 | 0.040026 | 0.040026 | 0.0 | 3.99 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.09 Other | | 0.07359 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 30628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30628 -395.25303 -395.25303 38.684628 22.016058 37.696143 56.341683 -395.25303 0 30700 -395.25307 -395.25307 0.8835531 1.0295207 1.6375119 -0.016373279 -395.25307 0 30800 -395.25307 -395.25307 -0.44221651 -1.6287574 -0.20906579 0.51117362 -395.25307 0 30900 -395.25307 -395.25307 0.10413611 0.075447417 0.13416683 0.1027941 -395.25307 0 31000 -395.25307 -395.25307 0.0013783405 0.0039758418 -0.004996694 0.0051558736 -395.25307 0 31100 -395.25307 -395.25307 0.00028134085 0.00053603395 0.00016662531 0.0001413633 -395.25307 0 31200 -395.25307 -395.25307 4.44054e-06 1.9030336e-06 5.0281849e-06 6.3904014e-06 -395.25307 0 31300 -395.25307 -395.25307 6.0938052e-08 6.8980389e-08 7.1014066e-08 4.2819701e-08 -395.25307 0 31400 -395.25307 -395.25307 1.6023688e-09 1.9465622e-09 1.6853531e-09 1.1751912e-09 -395.25307 0 31440 -395.25307 -395.25307 2.383275e-09 4.8771179e-10 2.4469089e-09 4.2152042e-09 -395.25307 0 Loop time of 0.897305 on 1 procs for 812 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.25302941 -395.253068705 -395.253068705 Force two-norm initial, final = 0.0869676 6.25055e-12 Force max component initial, final = 0.0676472 5.06111e-12 Final line search alpha, max atom move = 1 5.06111e-12 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8102 | 0.8102 | 0.8102 | 0.0 | 90.29 Neigh | 0.0085669 | 0.0085669 | 0.0085669 | 0.0 | 0.95 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 2.12 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.02 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.08 Other | | 0.05863 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3653 ave 3653 max 3653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 31440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31440 -395.24304 -395.24304 35.766834 19.024869 35.920576 52.355057 -395.24304 0 31500 -395.24307 -395.24307 -2.5569188 1.2245426 -5.9855039 -2.9097953 -395.24307 0 31600 -395.24307 -395.24307 -0.091313416 -0.023487519 -0.06015023 -0.1903025 -395.24307 0 31700 -395.24307 -395.24307 0.13426807 0.14514321 0.1706793 0.086981682 -395.24307 0 31746 -395.24307 -395.24307 -0.047562186 -0.010105872 -0.10106775 -0.031512933 -395.24307 0 Loop time of 0.544981 on 1 procs for 306 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.243037626 -395.243071341 -395.243071341 Force two-norm initial, final = 0.0808372 0.000131927 Force max component initial, final = 0.0628642 0.00012136 Final line search alpha, max atom move = 1 0.00012136 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45988 | 0.45988 | 0.45988 | 0.0 | 84.38 Neigh | 0.023734 | 0.023734 | 0.023734 | 0.0 | 4.35 Comm | 0.023961 | 0.023961 | 0.023961 | 0.0 | 4.40 Output | 7.0333e-05 | 7.0333e-05 | 7.0333e-05 | 0.0 | 0.01 Modify | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.05 Other | | 0.03705 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 31746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31746 -395.23324 -395.23324 33.419137 16.298775 34.294675 49.663961 -395.23324 0 31800 -395.23327 -395.23327 0.032752528 4.3276125 -1.4310985 -2.7982564 -395.23327 0 31900 -395.23327 -395.23327 0.066462617 0.07564271 0.1191103 0.0046348431 -395.23327 0 32000 -395.23327 -395.23327 3.4474092e-05 0.0065857867 0.011018031 -0.017500395 -395.23327 0 32100 -395.23327 -395.23327 0.0015798997 -0.0017748441 0.0020779855 0.0044365578 -395.23327 0 32200 -395.23327 -395.23327 -0.001578418 -0.0013463749 -0.0014805031 -0.001908376 -395.23327 0 32300 -395.23327 -395.23327 -0.00046652612 -0.00076450563 -0.00061852691 -1.6545821e-05 -395.23327 0 32400 -395.23327 -395.23327 1.3074098e-06 -0.00019851312 -7.980729e-05 0.00028224264 -395.23327 0 32500 -395.23327 -395.23327 2.2901542e-07 2.9141226e-07 1.5638743e-07 2.3924657e-07 -395.23327 0 32578 -395.23327 -395.23327 1.1084342e-08 -5.107583e-09 1.7774727e-08 2.058588e-08 -395.23327 0 Loop time of 1.31729 on 1 procs for 832 steps with 116 atoms 60.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.233244213 -395.233274474 -395.233274474 Force two-norm initial, final = 0.0762346 3.73713e-11 Force max component initial, final = 0.0596362 2.47197e-11 Final line search alpha, max atom move = 1 2.47197e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1507 | 1.1507 | 1.1507 | 0.0 | 87.35 Neigh | 0.005455 | 0.005455 | 0.005455 | 0.0 | 0.41 Comm | 0.046202 | 0.046202 | 0.046202 | 0.0 | 3.51 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00081706 | 0.00081706 | 0.00081706 | 0.0 | 0.06 Other | | 0.114 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 32578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32578 -395.22367 -395.22367 30.936824 13.831896 32.502681 46.475895 -395.22367 0 32600 -395.2237 -395.2237 -0.98348454 -0.4644463 -2.2045364 -0.2814709 -395.2237 0 32700 -395.2237 -395.2237 -0.32971389 -0.61420497 -1.137404 0.76246732 -395.2237 0 32800 -395.2237 -395.2237 0.18893037 0.22738789 0.35906334 -0.019660116 -395.2237 0 32900 -395.2237 -395.2237 -0.015865045 -0.032650922 0.035073085 -0.050017297 -395.2237 0 33000 -395.2237 -395.2237 -0.0022672913 -0.0030954388 -0.00081087824 -0.0028955568 -395.2237 0 33100 -395.2237 -395.2237 -1.229724e-06 -1.0007061e-05 -5.4016872e-06 1.1719576e-05 -395.2237 0 33200 -395.2237 -395.2237 -1.1222647e-07 -7.8981569e-08 -1.1650842e-07 -1.4118944e-07 -395.2237 0 33300 -395.2237 -395.2237 5.9862582e-09 9.6851776e-09 1.4297343e-09 6.8438628e-09 -395.2237 0 33387 -395.2237 -395.2237 3.8472467e-09 6.8340423e-09 4.7813879e-09 -7.3689952e-11 -395.2237 0 Loop time of 0.728704 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 = -395.223673909 -395.223700137 -395.223700137 Force two-norm initial, final = 0.0711552 1.03443e-11 Force max component initial, final = 0.0558108 8.20711e-12 Final line search alpha, max atom move = 1 8.20711e-12 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64553 | 0.64553 | 0.64553 | 0.0 | 88.59 Neigh | 0.0045485 | 0.0045485 | 0.0045485 | 0.0 | 0.62 Comm | 0.018965 | 0.018965 | 0.018965 | 0.0 | 2.60 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.02 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.10 Other | | 0.05879 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 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 : 33387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33387 -395.21435 -395.21435 28.696384 11.606036 30.671036 43.812081 -395.21435 0 33400 -395.21437 -395.21437 0.62260309 -0.046067613 -1.3071902 3.2210671 -395.21437 0 33500 -395.21437 -395.21437 -0.11600936 -0.089063129 -0.13618862 -0.12277633 -395.21437 0 33600 -395.21437 -395.21437 0.35688275 0.43765667 0.40168923 0.23130234 -395.21437 0 33700 -395.21437 -395.21437 -0.00031034038 -0.00059644633 -0.00071782887 0.00038325407 -395.21437 0 33800 -395.21437 -395.21437 3.14487e-05 -0.0002382886 -0.000198755 0.00053138971 -395.21437 0 33880 -395.21437 -395.21437 1.6711133e-07 1.3848647e-06 -1.2245049e-06 3.4097424e-07 -395.21437 0 Loop time of 0.770178 on 1 procs for 493 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.214349253 -395.214372213 -395.214372213 Force two-norm initial, final = 0.0666885 4.61487e-09 Force max component initial, final = 0.0526145 1.66318e-09 Final line search alpha, max atom move = 1 1.66318e-09 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64162 | 0.64162 | 0.64162 | 0.0 | 83.31 Neigh | 0.0044112 | 0.0044112 | 0.0044112 | 0.0 | 0.57 Comm | 0.011985 | 0.011985 | 0.011985 | 0.0 | 1.56 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.06 Other | | 0.1116 | | | 14.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 33880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33880 -395.2053 -395.2053 26.720347 9.5840013 28.873921 41.70312 -395.2053 0 33900 -395.20531 -395.20531 -0.62754644 -2.3200915 -0.74275015 1.1802024 -395.20531 0 34000 -395.20532 -395.20532 0.0069215641 -0.088598758 0.031704288 0.077659162 -395.20532 0 34100 -395.20532 -395.20532 0.028741056 0.043887734 0.014502342 0.027833092 -395.20532 0 34200 -395.20532 -395.20532 -0.013790902 -0.0021268388 -0.028454722 -0.010791144 -395.20532 0 34300 -395.20532 -395.20532 -0.00063289858 0.0040220941 0.0063889001 -0.01230969 -395.20532 0 34400 -395.20532 -395.20532 -0.0011495714 -0.000646861 -0.0015481058 -0.0012537475 -395.20532 0 34500 -395.20532 -395.20532 -0.00051074272 -0.0013931244 -0.00013417843 -4.9253371e-06 -395.20532 0 34600 -395.20532 -395.20532 1.6390266e-05 2.9216879e-06 5.3318895e-05 -7.0697859e-06 -395.20532 0 34700 -395.20532 -395.20532 7.745311e-08 -5.839741e-08 7.7188679e-08 2.1356806e-07 -395.20532 0 34800 -395.20532 -395.20532 -4.7308244e-10 -2.0716085e-09 -2.0446776e-09 2.6970388e-09 -395.20532 0 34900 -395.20532 -395.20532 1.6833123e-09 3.3576081e-09 -9.438493e-10 2.6361781e-09 -395.20532 0 34912 -395.20532 -395.20532 1.6275423e-09 2.346006e-09 4.1406708e-10 2.1225537e-09 -395.20532 0 Loop time of 1.0974 on 1 procs for 1032 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.205295018 -395.205315847 -395.205315847 Force two-norm initial, final = 0.0628975 5.24134e-12 Force max component initial, final = 0.050084 2.81761e-12 Final line search alpha, max atom move = 1 2.81761e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97459 | 0.97459 | 0.97459 | 0.0 | 88.81 Neigh | 0.003715 | 0.003715 | 0.003715 | 0.0 | 0.34 Comm | 0.024617 | 0.024617 | 0.024617 | 0.0 | 2.24 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.02 Modify | 0.00096679 | 0.00096679 | 0.00096679 | 0.0 | 0.09 Other | | 0.09329 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 34912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34912 -395.19654 -395.19654 24.370392 7.7508216 26.665611 38.694742 -395.19654 0 35000 -395.19656 -395.19656 0.11852578 0.17680942 0.088717038 0.090050877 -395.19656 0 35100 -395.19656 -395.19656 -0.099889252 -0.045256798 -0.2095539 -0.044857055 -395.19656 0 35200 -395.19656 -395.19656 -0.009443793 -0.0048429959 -0.012953376 -0.010535007 -395.19656 0 35300 -395.19656 -395.19656 -0.01020148 -0.021459462 0.0026617407 -0.011806719 -395.19656 0 35400 -395.19656 -395.19656 -0.013835527 -0.010367766 -0.014796099 -0.016342717 -395.19656 0 35500 -395.19656 -395.19656 -0.0033587489 -0.0012956912 -0.0062518779 -0.0025286775 -395.19656 0 35600 -395.19656 -395.19656 -0.0023229435 0.0061951781 -0.0061310006 -0.007033008 -395.19656 0 35700 -395.19656 -395.19656 -1.0376788e-05 -1.6846909e-05 -1.712374e-05 2.840284e-06 -395.19656 0 35800 -395.19656 -395.19656 -4.4783159e-07 -4.7369594e-07 -4.0933056e-07 -4.6046827e-07 -395.19656 0 35880 -395.19656 -395.19656 -3.7424696e-09 -4.9385326e-09 -1.7943585e-09 -4.4945176e-09 -395.19656 0 Loop time of 1.24482 on 1 procs for 968 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.196539035 -395.196556865 -395.196556865 Force two-norm initial, final = 0.058001 1.09274e-11 Force max component initial, final = 0.046473 5.93153e-12 Final line search alpha, max atom move = 1 5.93153e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1314 | 1.1314 | 1.1314 | 0.0 | 90.89 Neigh | 0.0039086 | 0.0039086 | 0.0039086 | 0.0 | 0.31 Comm | 0.023504 | 0.023504 | 0.023504 | 0.0 | 1.89 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.02 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.07 Other | | 0.08488 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 35880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35880 -395.1881 -395.1881 22.631042 6.1379142 24.792763 36.962449 -395.1881 0 35900 -395.18812 -395.18812 2.0326987 1.9737405 2.6218907 1.5024648 -395.18812 0 36000 -395.18812 -395.18812 0.062318366 0.25622403 -0.020820511 -0.048448421 -395.18812 0 36100 -395.18812 -395.18812 -0.11011588 -0.15241618 -0.052871198 -0.12506026 -395.18812 0 36200 -395.18812 -395.18812 -0.031545379 -0.022362025 -0.06985008 -0.0024240305 -395.18812 0 36300 -395.18812 -395.18812 0.0010206842 0.00073311964 0.0014196133 0.00090931959 -395.18812 0 36400 -395.18812 -395.18812 6.9710071e-05 0.00029094704 0.00015009367 -0.0002319105 -395.18812 0 36500 -395.18812 -395.18812 5.4834923e-06 9.5130784e-06 -3.0476248e-06 9.9850233e-06 -395.18812 0 36600 -395.18812 -395.18812 -1.0919901e-05 -1.0041583e-05 -1.1007722e-05 -1.1710397e-05 -395.18812 0 36700 -395.18812 -395.18812 -6.0855172e-09 -6.0254994e-09 -5.4272369e-09 -6.8038151e-09 -395.18812 0 36712 -395.18812 -395.18812 9.3802158e-09 1.1078627e-08 8.8055824e-09 8.2564374e-09 -395.18812 0 Loop time of 0.756275 on 1 procs for 832 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 = -395.188104878 -395.188120894 -395.188120894 Force two-norm initial, final = 0.0547119 2.24557e-11 Force max component initial, final = 0.0443943 1.33067e-11 Final line search alpha, max atom move = 1 1.33067e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66824 | 0.66824 | 0.66824 | 0.0 | 88.36 Neigh | 0.0063872 | 0.0063872 | 0.0063872 | 0.0 | 0.84 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 2.59 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.02 Modify | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.10 Other | | 0.06108 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 36712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36712 -395.18002 -395.18002 20.622358 4.6731055 22.589352 34.604617 -395.18002 0 36800 -395.18003 -395.18003 1.5919396 0.65700468 2.2174237 1.9013906 -395.18003 0 36900 -395.18003 -395.18003 -0.15665844 0.23653846 -0.46978693 -0.23672684 -395.18003 0 37000 -395.18003 -395.18003 -0.1089838 -0.073136963 -0.14787408 -0.10594037 -395.18003 0 37100 -395.18003 -395.18003 -0.0010329722 -0.0013348301 -0.00092668759 -0.00083739905 -395.18003 0 37200 -395.18003 -395.18003 -0.00053524812 -0.00041949238 -0.00065548236 -0.00053076963 -395.18003 0 37300 -395.18003 -395.18003 -3.7526482e-05 0.00063327581 -0.00031714447 -0.00042871079 -395.18003 0 37400 -395.18003 -395.18003 5.8348543e-05 -0.0002991535 0.00019140723 0.0002827919 -395.18003 0 37500 -395.18003 -395.18003 2.622519e-07 1.2160961e-07 1.6600537e-07 4.9914071e-07 -395.18003 0 37600 -395.18003 -395.18003 8.127657e-09 6.2530883e-09 7.1231897e-09 1.1006693e-08 -395.18003 0 37700 -395.18003 -395.18003 -5.1001721e-09 -4.523552e-09 -5.1341495e-09 -5.6428146e-09 -395.18003 0 37778 -395.18003 -395.18003 -1.29322e-10 -1.2356768e-09 2.2715576e-10 6.2055508e-10 -395.18003 0 Loop time of 1.4606 on 1 procs for 1066 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.180019725 -395.180033553 -395.180033553 Force two-norm initial, final = 0.0506222 1.86796e-12 Force max component initial, final = 0.0415639 1.48424e-12 Final line search alpha, max atom move = 1 1.48424e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 87.01 Neigh | 0.0041149 | 0.0041149 | 0.0041149 | 0.0 | 0.28 Comm | 0.037882 | 0.037882 | 0.037882 | 0.0 | 2.59 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.07 Other | | 0.1465 | | | 10.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 37778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37778 -395.17231 -395.17231 18.761029 3.4255259 20.388548 32.469013 -395.17231 0 37800 -395.17232 -395.17232 10.716492 6.5953165 13.33212 12.222041 -395.17232 0 37900 -395.17232 -395.17232 0.00039381907 -0.071709843 0.0062571825 0.066634118 -395.17232 0 38000 -395.17232 -395.17232 -0.048811355 -0.016120679 -0.054550967 -0.075762417 -395.17232 0 38100 -395.17232 -395.17232 -0.026604901 -0.028258631 -0.068135258 0.016579186 -395.17232 0 38200 -395.17232 -395.17232 0.0075676031 0.01370441 0.0011129951 0.0078854045 -395.17232 0 38300 -395.17232 -395.17232 -1.6567576e-05 0.00037281741 0.0066258342 -0.0070483543 -395.17232 0 38400 -395.17232 -395.17232 0.0027592984 0.0037091004 0.0045865317 -1.7737027e-05 -395.17232 0 38494 -395.17232 -395.17232 -1.5864648e-05 0.00044173118 0.0002434835 -0.00073280863 -395.17232 0 Loop time of 0.887455 on 1 procs for 716 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.172307442 -395.172319427 -395.172319427 Force two-norm initial, final = 0.0468389 1.2126e-06 Force max component initial, final = 0.0390002 8.80215e-07 Final line search alpha, max atom move = 1 8.80215e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79913 | 0.79913 | 0.79913 | 0.0 | 90.05 Neigh | 0.0084898 | 0.0084898 | 0.0084898 | 0.0 | 0.96 Comm | 0.018734 | 0.018734 | 0.018734 | 0.0 | 2.11 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.02 Modify | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.08 Other | | 0.06021 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 38494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38494 -395.16499 -395.16499 17.109075 2.2785104 18.264367 30.784348 -395.16499 0 38500 -395.165 -395.165 -12.224029 -15.75102 -14.507252 -6.4138149 -395.165 0 38600 -395.165 -395.165 0.42164438 -0.088534756 0.40278743 0.95068045 -395.165 0 38642 -395.165 -395.165 0.0080540153 0.0046548473 -0.014248238 0.033755436 -395.165 0 Loop time of 0.15885 on 1 procs for 148 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.164991555 -395.165002035 -395.165002035 Force two-norm initial, final = 0.0436326 6.77662e-05 Force max component initial, final = 0.0369778 4.05466e-05 Final line search alpha, max atom move = 1 4.05466e-05 Iterations, force evaluations = 148 296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13778 | 0.13778 | 0.13778 | 0.0 | 86.74 Neigh | 0.0032015 | 0.0032015 | 0.0032015 | 0.0 | 2.02 Comm | 0.0043237 | 0.0043237 | 0.0043237 | 0.0 | 2.72 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.03 Modify | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.11 Other | | 0.01334 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 38642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38642 -395.15809 -395.15809 15.257221 1.2347419 15.903464 28.633457 -395.15809 0 38700 -395.1581 -395.1581 1.7969765 2.8237267 1.2686948 1.2985081 -395.1581 0 38800 -395.1581 -395.1581 -0.033479173 -0.067163018 -0.0013926513 -0.03188185 -395.1581 0 38900 -395.1581 -395.1581 -0.066788098 -0.12063888 -0.098380587 0.018655169 -395.1581 0 39000 -395.1581 -395.1581 -0.00029930987 -6.6023146e-05 -0.00025199442 -0.00057991206 -395.1581 0 39100 -395.1581 -395.1581 5.2310334e-07 5.4086932e-07 7.4890976e-07 2.7953096e-07 -395.1581 0 39200 -395.1581 -395.1581 6.9025356e-10 2.9095343e-09 9.1816899e-10 -1.7569426e-09 -395.1581 0 39300 -395.1581 -395.1581 -3.9425471e-09 -5.150701e-09 -4.1877181e-09 -2.4892221e-09 -395.1581 0 39301 -395.1581 -395.1581 2.4063417e-10 1.5900095e-09 -1.4189332e-09 5.5082619e-10 -395.1581 0 Loop time of 0.744112 on 1 procs for 659 steps with 116 atoms 89.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.158094696 -395.158103638 -395.158103638 Force two-norm initial, final = 0.0398516 2.93749e-12 Force max component initial, final = 0.0343952 1.91002e-12 Final line search alpha, max atom move = 1 1.91002e-12 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65843 | 0.65843 | 0.65843 | 0.0 | 88.49 Neigh | 0.0041337 | 0.0041337 | 0.0041337 | 0.0 | 0.56 Comm | 0.017813 | 0.017813 | 0.017813 | 0.0 | 2.39 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.02 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.09 Other | | 0.06289 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 39301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39301 -395.15164 -395.15164 13.524227 0.32839509 13.602776 26.641509 -395.15164 0 39400 -395.15164 -395.15164 0.96608593 0.66204795 1.0500463 1.1861636 -395.15164 0 39500 -395.15164 -395.15164 -0.018195356 0.025818697 -0.030102649 -0.050302116 -395.15164 0 39600 -395.15164 -395.15164 -0.0093053685 -0.00058070869 -0.0029741271 -0.02436127 -395.15164 0 39700 -395.15164 -395.15164 -3.4964405e-05 -5.221488e-05 0.00020343496 -0.0002561133 -395.15164 0 39800 -395.15164 -395.15164 -8.2844204e-07 5.7032527e-06 -1.3477477e-06 -6.8408311e-06 -395.15164 0 39900 -395.15164 -395.15164 -1.2642246e-08 -1.3607359e-07 -1.3210519e-07 2.3025204e-07 -395.15164 0 39980 -395.15164 -395.15164 1.0460657e-08 -8.6019232e-09 2.0974832e-08 1.9009063e-08 -395.15164 0 Loop time of 0.75032 on 1 procs for 679 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151637107 -395.151644559 -395.151644559 Force two-norm initial, final = 0.0363521 4.18976e-11 Force max component initial, final = 0.0320033 2.51966e-11 Final line search alpha, max atom move = 1 2.51966e-11 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65865 | 0.65865 | 0.65865 | 0.0 | 87.78 Neigh | 0.0042319 | 0.0042319 | 0.0042319 | 0.0 | 0.56 Comm | 0.029851 | 0.029851 | 0.029851 | 0.0 | 3.98 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.02 Modify | 0.00071931 | 0.00071931 | 0.00071931 | 0.0 | 0.10 Other | | 0.05676 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 39980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39980 -395.14564 -395.14564 11.987628 -0.49016259 11.355579 25.097469 -395.14564 0 40000 -395.14564 -395.14564 0.34251219 0.74643675 -0.96020159 1.2413014 -395.14564 0 40100 -395.14564 -395.14564 0.10317116 0.16526065 -0.064561387 0.20881422 -395.14564 0 40200 -395.14564 -395.14564 -0.014044205 -0.023456312 0.032782995 -0.0514593 -395.14564 0 40300 -395.14564 -395.14564 -0.01443398 -0.010936412 -0.037891708 0.0055261813 -395.14564 0 40400 -395.14564 -395.14564 -0.003354883 -0.0077453077 1.2451927e-05 -0.0023317931 -395.14564 0 40500 -395.14564 -395.14564 0.00022124435 -0.001825855 0.00075167551 0.0017379125 -395.14564 0 40600 -395.14564 -395.14564 0.0011851827 0.0028539676 -0.00048069456 0.0011822752 -395.14564 0 40700 -395.14564 -395.14564 0.00010813332 0.0025304113 -0.0015770359 -0.00062897545 -395.14564 0 40800 -395.14564 -395.14564 1.0505644e-06 -1.0841998e-07 1.1772387e-06 2.0828743e-06 -395.14564 0 40900 -395.14564 -395.14564 1.8018727e-08 2.1706224e-08 1.8698447e-09 3.0480114e-08 -395.14564 0 41000 -395.14564 -395.14564 1.8577033e-09 2.0299225e-09 1.4561922e-09 2.0869951e-09 -395.14564 0 41016 -395.14564 -395.14564 -9.9545903e-10 -1.0514252e-09 -7.7692339e-10 -1.1580285e-09 -395.14564 0 Loop time of 1.79959 on 1 procs for 1036 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.145636972 -395.145643243 -395.145643243 Force two-norm initial, final = 0.0334659 3.01043e-12 Force max component initial, final = 0.0301492 1.39111e-12 Final line search alpha, max atom move = 1 1.39111e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6499 | 1.6499 | 1.6499 | 0.0 | 91.68 Neigh | 0.0041351 | 0.0041351 | 0.0041351 | 0.0 | 0.23 Comm | 0.042887 | 0.042887 | 0.042887 | 0.0 | 2.38 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0010974 | 0.0010974 | 0.0010974 | 0.0 | 0.06 Other | | 0.1013 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 41016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41016 -395.14011 -395.14011 10.197984 -1.2356179 8.8782004 22.951371 -395.14011 0 41100 -395.14012 -395.14012 0.023464916 0.082119524 -0.089090848 0.077366072 -395.14012 0 41200 -395.14012 -395.14012 -0.26895976 -0.21878226 -0.18609923 -0.40199778 -395.14012 0 41300 -395.14012 -395.14012 -0.13421217 -0.14507613 -0.20434034 -0.053220055 -395.14012 0 41400 -395.14012 -395.14012 -0.091524399 -0.19452237 -0.064545671 -0.015505157 -395.14012 0 41500 -395.14012 -395.14012 0.00081014215 0.012753604 -0.0011938778 -0.0091293002 -395.14012 0 41600 -395.14012 -395.14012 0.0049918905 0.0042859673 0.0041502537 0.0065394504 -395.14012 0 41700 -395.14012 -395.14012 0.00024367536 0.00020098416 0.00010737735 0.00042266458 -395.14012 0 41800 -395.14012 -395.14012 -6.4469275e-09 6.1715109e-09 -1.8681383e-08 -6.8309102e-09 -395.14012 0 41875 -395.14012 -395.14012 -4.0886772e-09 -2.2548587e-09 -3.2573353e-09 -6.7538375e-09 -395.14012 0 Loop time of 1.57335 on 1 procs for 859 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.14011107 -395.140116242 -395.140116242 Force two-norm initial, final = 0.0299005 9.88617e-12 Force max component initial, final = 0.0275717 8.1134e-12 Final line search alpha, max atom move = 1 8.1134e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3775 | 1.3775 | 1.3775 | 0.0 | 87.55 Neigh | 0.0036318 | 0.0036318 | 0.0036318 | 0.0 | 0.23 Comm | 0.059097 | 0.059097 | 0.059097 | 0.0 | 3.76 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.06 Other | | 0.132 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 41875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41875 -395.13507 -395.13507 8.6531156 -1.9238759 6.5362755 21.346947 -395.13507 0 41900 -395.13508 -395.13508 3.6647706 3.3778375 5.6429741 1.9735002 -395.13508 0 42000 -395.13508 -395.13508 -0.15347429 -0.16229586 -1.2623796 0.96425265 -395.13508 0 42100 -395.13508 -395.13508 0.013294504 -0.037575364 0.039160879 0.038297997 -395.13508 0 42200 -395.13508 -395.13508 0.0092822526 0.0093948263 -0.0023285922 0.020780524 -395.13508 0 42300 -395.13508 -395.13508 0.031428761 0.012708356 0.063949901 0.017628026 -395.13508 0 42400 -395.13508 -395.13508 0.0023075325 0.0025253729 0.0010641548 0.00333307 -395.13508 0 42500 -395.13508 -395.13508 0.00021826886 0.00017336832 0.00017178627 0.00030965201 -395.13508 0 42600 -395.13508 -395.13508 -5.9301817e-07 6.5165432e-07 -1.150519e-06 -1.2801898e-06 -395.13508 0 42700 -395.13508 -395.13508 -2.0209825e-07 -7.0716298e-08 -8.2826942e-10 -5.3475018e-07 -395.13508 0 42800 -395.13508 -395.13508 -1.2128043e-08 -2.0531837e-08 -9.894027e-09 -5.9582648e-09 -395.13508 0 42812 -395.13508 -395.13508 5.5996912e-10 2.0892232e-09 5.0211306e-10 -9.1142887e-10 -395.13508 0 Loop time of 1.13665 on 1 procs for 937 steps with 116 atoms 82.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.135073427 -395.135077553 -395.135077553 Force two-norm initial, final = 0.0271759 4.01503e-12 Force max component initial, final = 0.0256448 2.50992e-12 Final line search alpha, max atom move = 1 2.50992e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98209 | 0.98209 | 0.98209 | 0.0 | 86.40 Neigh | 0.00318 | 0.00318 | 0.00318 | 0.0 | 0.28 Comm | 0.025284 | 0.025284 | 0.025284 | 0.0 | 2.22 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.02 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.09 Other | | 0.1249 | | | 10.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 42812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42812 -395.13054 -395.13054 6.9389547 -2.5834878 4.0554838 19.344868 -395.13054 0 42900 -395.13054 -395.13054 0.2445577 0.75816089 0.7718188 -0.79630657 -395.13054 0 43000 -395.13054 -395.13054 0.033707969 0.043141897 0.078814354 -0.020832343 -395.13054 0 43100 -395.13054 -395.13054 0.025498473 0.030712726 0.056219012 -0.010436319 -395.13054 0 43200 -395.13054 -395.13054 0.0073050562 -0.041210181 0.024231237 0.038894113 -395.13054 0 43300 -395.13054 -395.13054 -0.0049599697 0.0072386653 -0.01763504 -0.0044835343 -395.13054 0 43302 -395.13054 -395.13054 -0.0012358365 -0.0016262068 -0.0013480826 -0.00073322015 -395.13054 0 Loop time of 0.509239 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.130535689 -395.130538885 -395.130538885 Force two-norm initial, final = 0.0241457 6.26614e-06 Force max component initial, final = 0.02324 1.95369e-06 Final line search alpha, max atom move = 1 1.95369e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44743 | 0.44743 | 0.44743 | 0.0 | 87.86 Neigh | 0.0032041 | 0.0032041 | 0.0032041 | 0.0 | 0.63 Comm | 0.013793 | 0.013793 | 0.013793 | 0.0 | 2.71 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.03 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.10 Other | | 0.04416 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 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 : 43302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43302 -395.12651 -395.12651 5.3098729 -3.2141039 1.6151646 17.528558 -395.12651 0 43400 -395.12651 -395.12651 0.15355967 -0.11879817 0.27079027 0.30868693 -395.12651 0 43500 -395.12651 -395.12651 -0.027228515 -0.08524136 0.0098180186 -0.0062622022 -395.12651 0 43600 -395.12651 -395.12651 -0.015136877 -0.003097005 -0.037939786 -0.0043738398 -395.12651 0 43700 -395.12651 -395.12651 -0.0084704795 -0.016138685 0.027769416 -0.03704217 -395.12651 0 43800 -395.12651 -395.12651 -0.0012475272 -0.0015877731 -0.0011761961 -0.00097861228 -395.12651 0 43900 -395.12651 -395.12651 -4.2023125e-05 -1.9663135e-05 -6.1168309e-05 -4.523793e-05 -395.12651 0 44000 -395.12651 -395.12651 -1.4991889e-07 -4.68532e-07 -4.39592e-07 4.5836733e-07 -395.12651 0 44100 -395.12651 -395.12651 -5.1795351e-09 1.1536435e-08 -2.1054988e-08 -6.020052e-09 -395.12651 0 44173 -395.12651 -395.12651 3.7943655e-09 5.2433822e-09 2.3005588e-09 3.8391555e-09 -395.12651 0 Loop time of 0.948674 on 1 procs for 871 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.126506938 -395.126509385 -395.126509385 Force two-norm initial, final = 0.0216535 8.34707e-12 Force max component initial, final = 0.0210583 6.29936e-12 Final line search alpha, max atom move = 1 6.29936e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8484 | 0.8484 | 0.8484 | 0.0 | 89.43 Neigh | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.22 Comm | 0.02299 | 0.02299 | 0.02299 | 0.0 | 2.42 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.02 Modify | 0.0009768 | 0.0009768 | 0.0009768 | 0.0 | 0.10 Other | | 0.07407 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 44173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44173 -395.12299 -395.12299 3.6861279 -3.8343909 -0.81887047 15.711645 -395.12299 0 44200 -395.123 -395.123 -0.18872587 -0.12465064 -0.30350377 -0.13802319 -395.123 0 44300 -395.123 -395.123 0.12423643 0.21457963 0.058057793 0.10007187 -395.123 0 44400 -395.123 -395.123 0.025595229 0.024934286 -0.0031608063 0.055012208 -395.123 0 44500 -395.123 -395.123 0.0019293932 0.0027336208 0.0015023338 0.001552225 -395.123 0 44600 -395.123 -395.123 0.0086473277 0.0084481067 0.0078587356 0.0096351408 -395.123 0 44700 -395.123 -395.123 0.00013539228 0.00011235882 0.00010339853 0.00019041949 -395.123 0 44800 -395.123 -395.123 2.3298396e-05 9.0513635e-05 -0.00013309974 0.00011248129 -395.123 0 44900 -395.123 -395.123 -1.9069469e-06 3.2802725e-06 -4.5164968e-06 -4.4846163e-06 -395.123 0 45000 -395.123 -395.123 1.2219481e-09 -2.7123314e-09 5.6470749e-09 7.3110073e-10 -395.123 0 45100 -395.123 -395.123 2.9858536e-09 3.1606842e-09 2.2933762e-09 3.5035004e-09 -395.123 0 45162 -395.123 -395.123 -2.1678522e-09 -4.4272473e-09 -4.4483461e-09 2.3720368e-09 -395.123 0 Loop time of 0.997759 on 1 procs for 989 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122993938 -395.122995774 -395.122995774 Force two-norm initial, final = 0.0195765 8.21428e-12 Force max component initial, final = 0.0188757 5.34424e-12 Final line search alpha, max atom move = 1 5.34424e-12 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8827 | 0.8827 | 0.8827 | 0.0 | 88.47 Neigh | 0.0031438 | 0.0031438 | 0.0031438 | 0.0 | 0.32 Comm | 0.026033 | 0.026033 | 0.026033 | 0.0 | 2.61 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.10 Other | | 0.08468 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 45162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45162 -395.12 -395.12 1.9939956 -4.4652519 -3.330891 13.77813 -395.12 0 45200 -395.12 -395.12 -0.28315056 -0.33934527 -0.23085349 -0.27925292 -395.12 0 45300 -395.12 -395.12 0.3502986 0.3817205 0.056561288 0.61261401 -395.12 0 45400 -395.12 -395.12 0.036660228 0.013225238 0.047048212 0.049707235 -395.12 0 45500 -395.12 -395.12 0.032254348 0.085205436 0.017673315 -0.0061157069 -395.12 0 45600 -395.12 -395.12 0.0014814704 0.0023728582 0.0016102493 0.00046130386 -395.12 0 45700 -395.12 -395.12 0.0011841384 0.0011534579 0.00028940438 0.0021095528 -395.12 0 45800 -395.12 -395.12 0.00063437265 0.00047584366 6.3578334e-05 0.001363696 -395.12 0 Loop time of 0.701546 on 1 procs for 638 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.120000757 -395.1200021 -395.1200021 Force two-norm initial, final = 0.0179603 1.76605e-06 Force max component initial, final = 0.0165529 1.63831e-06 Final line search alpha, max atom move = 1 1.63831e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62655 | 0.62655 | 0.62655 | 0.0 | 89.31 Neigh | 0.0021718 | 0.0021718 | 0.0021718 | 0.0 | 0.31 Comm | 0.01711 | 0.01711 | 0.01711 | 0.0 | 2.44 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.02 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.09 Other | | 0.05498 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 45800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45800 -395.11753 -395.11753 0.32036973 -5.0990443 -5.7996327 11.859786 -395.11753 0 45900 -395.11753 -395.11753 -0.020771444 -0.038328118 0.033829571 -0.057815785 -395.11753 0 45995 -395.11753 -395.11753 -0.058157658 -0.086087996 -0.09172142 0.0033364426 -395.11753 0 Loop time of 0.25012 on 1 procs for 195 steps with 116 atoms 81.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.117528781 -395.117529852 -395.117529852 Force two-norm initial, final = 0.0171119 0.000169701 Force max component initial, final = 0.0142483 0.000110195 Final line search alpha, max atom move = 1 0.000110195 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22674 | 0.22674 | 0.22674 | 0.0 | 90.65 Neigh | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.28 Comm | 0.0053706 | 0.0053706 | 0.0053706 | 0.0 | 2.15 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.09 Other | | 0.01708 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45995 -395.11558 -395.11558 -1.3500083 -5.9038479 -8.2840152 10.137838 -395.11558 0 46000 -395.11558 -395.11558 -1.8611713 -1.9339277 -6.49508 2.8454937 -395.11558 0 46100 -395.11558 -395.11558 -0.19965207 -0.24168343 -0.16895439 -0.18831838 -395.11558 0 46200 -395.11558 -395.11558 0.052870382 0.035519288 0.078761519 0.044330339 -395.11558 0 46300 -395.11558 -395.11558 0.021769916 0.042786295 0.025783401 -0.003259949 -395.11558 0 46400 -395.11558 -395.11558 0.0080403687 0.019954588 -0.013644761 0.017811279 -395.11558 0 46500 -395.11558 -395.11558 0.0079344076 0.0081806358 0.0096517478 0.0059708392 -395.11558 0 46600 -395.11558 -395.11558 0.0063592923 0.00061321791 0.0092814688 0.00918319 -395.11558 0 46700 -395.11558 -395.11558 2.7549062e-05 5.1612947e-05 -6.7733508e-06 3.780759e-05 -395.11558 0 46716 -395.11558 -395.11558 -0.0002189961 -0.00022926043 -0.00020699175 -0.00022073611 -395.11558 0 Loop time of 1.0393 on 1 procs for 721 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115577115 -395.115578112 -395.115578112 Force two-norm initial, final = 0.0173835 5.29461e-07 Force max component initial, final = 0.0121796 2.75435e-07 Final line search alpha, max atom move = 1 2.75435e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91648 | 0.91648 | 0.91648 | 0.0 | 88.18 Neigh | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.10 Comm | 0.031913 | 0.031913 | 0.031913 | 0.0 | 3.07 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.02 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.07 Other | | 0.08896 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46716 -395.11414 -395.11414 -3.1938242 -6.514727 -10.784478 7.7177325 -395.11414 0 46800 -395.11414 -395.11414 0.0040697169 -0.0075283029 0.019031004 0.00070644906 -395.11414 0 46900 -395.11414 -395.11414 0.0058471912 0.0095455623 0.0033251292 0.0046708822 -395.11414 0 47000 -395.11414 -395.11414 -0.013331437 -0.0039296809 -0.031103041 -0.00496159 -395.11414 0 47100 -395.11414 -395.11414 -0.00095691666 -0.0017783155 0.0012143133 -0.0023067478 -395.11414 0 47200 -395.11414 -395.11414 -3.2506428e-07 -3.122648e-07 -3.3473442e-07 -3.2819361e-07 -395.11414 0 47254 -395.11414 -395.11414 4.9804406e-09 6.6107477e-10 -1.1521777e-09 1.5432425e-08 -395.11414 0 Loop time of 0.680409 on 1 procs for 538 steps with 116 atoms 71.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.114142274 -395.11414326 -395.11414326 Force two-norm initial, final = 0.0179478 2.9843e-11 Force max component initial, final = 0.0129564 1.85401e-11 Final line search alpha, max atom move = 1 1.85401e-11 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61422 | 0.61422 | 0.61422 | 0.0 | 90.27 Neigh | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.11 Comm | 0.012637 | 0.012637 | 0.012637 | 0.0 | 1.86 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.02 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.07 Other | | 0.05218 | | | 7.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 47254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47254 -395.11322 -395.11322 -5.0149256 -7.3198074 -13.268784 5.5438148 -395.11322 0 47300 -395.11322 -395.11322 0.086163051 0.14794046 0.061037553 0.049511144 -395.11322 0 47400 -395.11322 -395.11322 0.069959093 0.05608126 0.10435211 0.049443911 -395.11322 0 47500 -395.11322 -395.11322 0.050598858 0.055905047 0.061965523 0.033926005 -395.11322 0 47600 -395.11322 -395.11322 0.02633018 0.033536522 0.026168798 0.019285219 -395.11322 0 47700 -395.11322 -395.11322 -0.017933392 -0.039951615 0.012206365 -0.026054927 -395.11322 0 47800 -395.11322 -395.11322 -0.0071268843 -0.015277648 -0.0015362878 -0.0045667165 -395.11322 0 47900 -395.11322 -395.11322 -0.011642242 -0.019767703 -0.0022499331 -0.012909089 -395.11322 0 47930 -395.11322 -395.11322 -0.049078145 0.021691983 -0.09570054 -0.073225877 -395.11322 0 Loop time of 0.6344 on 1 procs for 676 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 = -395.11321797 -395.113219197 -395.113219197 Force two-norm initial, final = 0.0196485 0.000149262 Force max component initial, final = 0.015941 0.000114974 Final line search alpha, max atom move = 1 0.000114974 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56624 | 0.56624 | 0.56624 | 0.0 | 89.26 Neigh | 0.0020821 | 0.0020821 | 0.0020821 | 0.0 | 0.33 Comm | 0.015883 | 0.015883 | 0.015883 | 0.0 | 2.50 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.10 Other | | 0.04942 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 47930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47930 -395.1128 -395.1128 -6.7645807 -8.1563038 -15.714274 3.5768356 -395.1128 0 48000 -395.1128 -395.1128 -0.056676628 -0.13648184 0.0023674892 -0.035915529 -395.1128 0 48100 -395.1128 -395.1128 -0.21524069 -0.2288571 -0.29847138 -0.1183936 -395.1128 0 48200 -395.1128 -395.1128 -0.054940484 -0.082231171 0.0092556588 -0.09184594 -395.1128 0 48300 -395.1128 -395.1128 0.042890341 0.026800708 0.071014814 0.0308555 -395.1128 0 48400 -395.1128 -395.1128 -0.00013976877 -0.0001507439 0.00019179052 -0.00046035293 -395.1128 0 48500 -395.1128 -395.1128 -0.00027202724 -0.00025248462 -0.00020435262 -0.00035924447 -395.1128 0 48600 -395.1128 -395.1128 -1.7109644e-06 8.9101846e-06 -9.8252506e-06 -4.2178272e-06 -395.1128 0 48700 -395.1128 -395.1128 4.2063545e-07 5.0425197e-07 4.558909e-07 3.0176349e-07 -395.1128 0 48800 -395.1128 -395.1128 1.0568115e-09 2.4555848e-09 2.7484888e-09 -2.0336391e-09 -395.1128 0 48809 -395.1128 -395.1128 -4.3347796e-09 -5.0668953e-09 -3.85434e-09 -4.0831037e-09 -395.1128 0 Loop time of 1.04833 on 1 procs for 879 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112795891 -395.112797489 -395.112797489 Force two-norm initial, final = 0.0220172 9.82527e-12 Force max component initial, final = 0.0188788 6.08725e-12 Final line search alpha, max atom move = 1 6.08725e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94354 | 0.94354 | 0.94354 | 0.0 | 90.00 Neigh | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.20 Comm | 0.021263 | 0.021263 | 0.021263 | 0.0 | 2.03 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.02 Modify | 0.00088739 | 0.00088739 | 0.00088739 | 0.0 | 0.08 Other | | 0.08033 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 48809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48809 -395.11287 -395.11287 -8.5531337 -9.1669682 -17.993082 1.5006491 -395.11287 0 48900 -395.11287 -395.11287 0.66677618 0.543365 0.81798461 0.63897893 -395.11287 0 49000 -395.11287 -395.11287 -0.13032814 -0.037193619 -0.18024171 -0.17354909 -395.11287 0 49100 -395.11287 -395.11287 0.080854513 0.11088254 0.083060399 0.048620594 -395.11287 0 49200 -395.11287 -395.11287 0.0028436748 -0.003537676 -0.0020113912 0.014080092 -395.11287 0 49300 -395.11287 -395.11287 0.0020757827 0.0022024939 0.001424233 0.0026006213 -395.11287 0 49400 -395.11287 -395.11287 7.0803363e-07 -1.8405278e-09 -1.4450735e-05 1.6576677e-05 -395.11287 0 49500 -395.11287 -395.11287 1.039076e-07 -5.0928187e-07 1.7319043e-07 6.4781424e-07 -395.11287 0 49600 -395.11287 -395.11287 5.1811422e-08 3.8467013e-08 3.8294446e-08 7.8672807e-08 -395.11287 0 49700 -395.11287 -395.11287 -2.2476347e-10 -1.5193969e-09 -5.0483748e-10 1.349944e-09 -395.11287 0 49727 -395.11287 -395.11287 1.3748404e-09 3.940633e-09 3.4097142e-10 -1.5708318e-10 -395.11287 0 Loop time of 0.949531 on 1 procs for 918 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112865351 -395.112867503 -395.112867503 Force two-norm initial, final = 0.0247096 4.82675e-12 Force max component initial, final = 0.0216163 4.73411e-12 Final line search alpha, max atom move = 1 4.73411e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82492 | 0.82492 | 0.82492 | 0.0 | 86.88 Neigh | 0.0014343 | 0.0014343 | 0.0014343 | 0.0 | 0.15 Comm | 0.022314 | 0.022314 | 0.022314 | 0.0 | 2.35 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.02 Modify | 0.00082088 | 0.00082088 | 0.00082088 | 0.0 | 0.09 Other | | 0.09986 | | | 10.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 49727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49727 -395.11341 -395.11341 -10.336075 -10.222783 -20.258007 -0.5274356 -395.11341 0 49800 -395.11342 -395.11342 0.65951432 0.2995042 0.45967842 1.2193603 -395.11342 0 49900 -395.11342 -395.11342 -0.06129834 -0.042968489 -0.076563011 -0.06436352 -395.11342 0 50000 -395.11342 -395.11342 0.0030377688 0.0029410941 0.022700025 -0.016527813 -395.11342 0 50049 -395.11342 -395.11342 0.0093954701 -0.0060777708 0.020076665 0.014187516 -395.11342 0 Loop time of 0.291592 on 1 procs for 322 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 = -395.113413625 -395.113416535 -395.113416535 Force two-norm initial, final = 0.0277164 3.2381e-05 Force max component initial, final = 0.0243369 2.4119e-05 Final line search alpha, max atom move = 1 2.4119e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25828 | 0.25828 | 0.25828 | 0.0 | 88.58 Neigh | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.53 Comm | 0.0077906 | 0.0077906 | 0.0077906 | 0.0 | 2.67 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.02 Modify | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.11 Other | | 0.02359 | | | 8.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 50049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50049 -395.11443 -395.11443 -12.273956 -11.4274 -22.551791 -2.8426786 -395.11443 0 50100 -395.11443 -395.11443 -0.20467129 0.21061629 -0.6384198 -0.18621035 -395.11443 0 50200 -395.11443 -395.11443 0.39272087 0.59061841 0.51036251 0.077181675 -395.11443 0 50300 -395.11443 -395.11443 0.059548034 0.10511611 0.045320576 0.028207415 -395.11443 0 50400 -395.11443 -395.11443 0.035003348 0.040359638 0.021561622 0.043088784 -395.11443 0 50500 -395.11443 -395.11443 -0.034639062 0.025024449 -0.046238595 -0.08270304 -395.11443 0 50600 -395.11443 -395.11443 -0.0007544397 -0.001649508 -0.0021879746 0.0015741635 -395.11443 0 50700 -395.11443 -395.11443 -0.00087612001 -0.00081450263 -0.0014034552 -0.00041040226 -395.11443 0 50800 -395.11443 -395.11443 0.00059861451 0.00067396672 0.00067321056 0.00044866624 -395.11443 0 50900 -395.11443 -395.11443 1.0908539e-06 6.4417991e-07 6.2015201e-07 2.0082299e-06 -395.11443 0 51000 -395.11443 -395.11443 4.9802138e-08 2.1718309e-08 2.0377485e-07 -7.6086748e-08 -395.11443 0 51098 -395.11443 -395.11443 1.5883246e-08 6.8169192e-08 1.4169494e-08 -3.4688947e-08 -395.11443 0 Loop time of 0.990685 on 1 procs for 1049 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 = -395.11442608 -395.114429994 -395.114429994 Force two-norm initial, final = 0.0310859 9.76698e-11 Force max component initial, final = 0.027092 8.18922e-11 Final line search alpha, max atom move = 1 8.18922e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87115 | 0.87115 | 0.87115 | 0.0 | 87.93 Neigh | 0.0021107 | 0.0021107 | 0.0021107 | 0.0 | 0.21 Comm | 0.025119 | 0.025119 | 0.025119 | 0.0 | 2.54 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.10 Other | | 0.09115 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 51098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51098 -395.11589 -395.11589 -14.39826 -12.753262 -24.894626 -5.5468912 -395.11589 0 51100 -395.11589 -395.11589 -2.2731395 -1.7567964 -1.2255309 -3.8370912 -395.11589 0 51200 -395.11589 -395.11589 -0.077520288 -0.085453365 0.01974201 -0.16684951 -395.11589 0 51300 -395.11589 -395.11589 0.0094687079 0.011440101 0.012274102 0.0046919203 -395.11589 0 51400 -395.11589 -395.11589 0.0062673461 0.0057075216 0.0076437573 0.0054507595 -395.11589 0 51500 -395.11589 -395.11589 0.00016881109 0.00054902396 -0.00067261776 0.00063002707 -395.11589 0 51600 -395.11589 -395.11589 1.0691306e-05 -2.0561088e-05 -2.8082037e-05 8.0717042e-05 -395.11589 0 51700 -395.11589 -395.11589 -3.0614944e-09 -1.8561167e-08 -6.3223952e-09 1.5699079e-08 -395.11589 0 51800 -395.11589 -395.11589 -4.4488567e-09 -3.5641271e-09 -2.69821e-09 -7.0842331e-09 -395.11589 0 51813 -395.11589 -395.11589 -9.2926432e-10 -1.4763181e-09 -2.4241003e-10 -1.0690648e-09 -395.11589 0 Loop time of 1.03379 on 1 procs for 715 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.115886381 -395.11589159 -395.11589159 Force two-norm initial, final = 0.0348625 2.85646e-12 Force max component initial, final = 0.0299058 1.77347e-12 Final line search alpha, max atom move = 1 1.77347e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95999 | 0.95999 | 0.95999 | 0.0 | 92.86 Neigh | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.14 Comm | 0.017554 | 0.017554 | 0.017554 | 0.0 | 1.70 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.07 Other | | 0.05388 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 51813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51813 -395.11778 -395.11778 -16.578648 -14.243813 -27.15139 -8.3407416 -395.11778 0 51900 -395.11778 -395.11778 0.088057097 0.024400615 0.18507907 0.054691607 -395.11778 0 51970 -395.11778 -395.11778 -0.0072283846 0.024832728 0.023460175 -0.069978057 -395.11778 0 Loop time of 0.271912 on 1 procs for 157 steps with 116 atoms 51.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.117776787 -395.117783628 -395.117783628 Force two-norm initial, final = 0.0388628 0.000105872 Force max component initial, final = 0.032616 8.40594e-05 Final line search alpha, max atom move = 1 8.40594e-05 Iterations, force evaluations = 157 314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2228 | 0.2228 | 0.2228 | 0.0 | 81.94 Neigh | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.78 Comm | 0.0037715 | 0.0037715 | 0.0037715 | 0.0 | 1.39 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.05 Other | | 0.04307 | | | 15.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 51970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51970 -395.12008 -395.12008 -18.822206 -15.876229 -29.313968 -11.27642 -395.12008 0 52000 -395.12009 -395.12009 -0.34039242 -0.34224588 -0.31257704 -0.36635434 -395.12009 0 52100 -395.12009 -395.12009 -0.36562903 -0.50751314 -0.36887456 -0.22049938 -395.12009 0 52200 -395.12009 -395.12009 0.32494003 0.31274181 0.23994238 0.4221359 -395.12009 0 52300 -395.12009 -395.12009 -0.049843445 0.0014496505 0.011331918 -0.1623119 -395.12009 0 52400 -395.12009 -395.12009 -0.016454022 -0.023049217 -0.013724627 -0.012588222 -395.12009 0 52500 -395.12009 -395.12009 -0.00099374059 -0.00016469844 -0.0015868926 -0.0012296308 -395.12009 0 52600 -395.12009 -395.12009 -4.029998e-05 -3.4126945e-05 -7.903579e-05 -7.7372067e-06 -395.12009 0 52700 -395.12009 -395.12009 1.8310052e-08 -1.8634847e-06 -7.8403069e-07 2.7024455e-06 -395.12009 0 52800 -395.12009 -395.12009 -1.2887527e-08 3.3679791e-08 -3.7564403e-08 -3.4777969e-08 -395.12009 0 52826 -395.12009 -395.12009 -2.9184315e-08 -1.6121634e-08 -3.8719745e-08 -3.2711565e-08 -395.12009 0 Loop time of 1.66895 on 1 procs for 856 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12007845 -395.120087321 -395.120087321 Force two-norm initial, final = 0.0430515 6.43248e-11 Force max component initial, final = 0.0352128 4.65107e-11 Final line search alpha, max atom move = 1 4.65107e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4454 | 1.4454 | 1.4454 | 0.0 | 86.61 Neigh | 0.0023301 | 0.0023301 | 0.0023301 | 0.0 | 0.14 Comm | 0.062024 | 0.062024 | 0.062024 | 0.0 | 3.72 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.05 Other | | 0.1581 | | | 9.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 52826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52826 -395.12277 -395.12277 -21.013015 -17.7193 -31.360944 -13.9588 -395.12277 0 52900 -395.12278 -395.12278 -1.0778802 -1.0641354 -1.3998034 -0.76970191 -395.12278 0 53000 -395.12278 -395.12278 0.15202325 0.12694388 0.15115404 0.17797184 -395.12278 0 53100 -395.12278 -395.12278 -0.094693767 -0.26618167 -0.071039052 0.053139422 -395.12278 0 53200 -395.12278 -395.12278 -0.0030907573 -0.0036919773 -0.010949988 0.0053696933 -395.12278 0 53300 -395.12278 -395.12278 -0.0071576031 0.00076771759 -0.01700906 -0.0052314665 -395.12278 0 53400 -395.12278 -395.12278 -0.016678247 -0.024906358 -0.015214035 -0.0099143483 -395.12278 0 53500 -395.12278 -395.12278 -0.0073972937 -0.0057514597 -0.010673179 -0.0057672425 -395.12278 0 53600 -395.12278 -395.12278 4.4010984e-05 -0.00019154238 -0.00011545914 0.00043903447 -395.12278 0 53700 -395.12278 -395.12278 1.7368354e-05 1.075808e-05 4.9164405e-05 -7.8174222e-06 -395.12278 0 53800 -395.12278 -395.12278 1.2699277e-05 5.0765277e-05 2.5225581e-05 -3.7893026e-05 -395.12278 0 53900 -395.12278 -395.12278 -8.5497181e-07 1.3867888e-05 5.5414921e-06 -2.1974296e-05 -395.12278 0 54000 -395.12278 -395.12278 -1.7338769e-08 -1.0371152e-08 -1.7886672e-08 -2.3758482e-08 -395.12278 0 54100 -395.12278 -395.12278 4.3225704e-09 3.1808099e-09 4.1057111e-09 5.6811901e-09 -395.12278 0 54148 -395.12278 -395.12278 2.9198687e-10 -1.015177e-10 -7.8503196e-11 1.0559815e-09 -395.12278 0 Loop time of 2.56155 on 1 procs for 1322 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.122772196 -395.122783086 -395.122783086 Force two-norm initial, final = 0.0472554 2.25214e-12 Force max component initial, final = 0.0376704 1.26839e-12 Final line search alpha, max atom move = 1 1.26839e-12 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2442 | 2.2442 | 2.2442 | 0.0 | 87.61 Neigh | 0.0014699 | 0.0014699 | 0.0014699 | 0.0 | 0.06 Comm | 0.069713 | 0.069713 | 0.069713 | 0.0 | 2.72 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0013006 | 0.0013006 | 0.0013006 | 0.0 | 0.05 Other | | 0.2446 | | | 9.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 54148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54148 -395.12584 -395.12584 -23.308217 -19.691413 -33.312437 -16.9208 -395.12584 0 54200 -395.12585 -395.12585 1.712111 1.2744911 2.0956967 1.7661453 -395.12585 0 54300 -395.12585 -395.12585 0.04926637 0.046827846 0.033836832 0.067134432 -395.12585 0 54400 -395.12585 -395.12585 -0.072972362 -0.097996958 -0.072154974 -0.048765153 -395.12585 0 54500 -395.12585 -395.12585 0.00040991012 0.0031451509 0.0018926553 -0.0038080758 -395.12585 0 54600 -395.12585 -395.12585 -5.6569178e-05 -0.00011387478 -0.00013832942 8.249666e-05 -395.12585 0 54700 -395.12585 -395.12585 9.4460589e-08 1.1084547e-07 6.5827844e-08 1.0670846e-07 -395.12585 0 54800 -395.12585 -395.12585 4.2139812e-10 2.2885058e-09 6.1430654e-10 -1.638618e-09 -395.12585 0 54884 -395.12585 -395.12585 2.984755e-09 1.043686e-09 4.6346863e-09 3.2758928e-09 -395.12585 0 Loop time of 1.02252 on 1 procs for 736 steps with 116 atoms 65.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.125837862 -395.125850979 -395.125850979 Force two-norm initial, final = 0.0516642 8.173e-12 Force max component initial, final = 0.040013 5.56681e-12 Final line search alpha, max atom move = 1 5.56681e-12 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86636 | 0.86636 | 0.86636 | 0.0 | 84.73 Neigh | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.14 Comm | 0.025824 | 0.025824 | 0.025824 | 0.0 | 2.53 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.07 Other | | 0.1281 | | | 12.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 54884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54884 -395.12926 -395.12926 -25.711982 -21.781835 -35.220508 -20.133604 -395.12926 0 54900 -395.12927 -395.12927 9.7528538 14.492286 3.0014036 11.764872 -395.12927 0 55000 -395.12927 -395.12927 0.51482576 0.51465986 0.4123405 0.61747693 -395.12927 0 55100 -395.12927 -395.12927 0.0077599753 0.1082322 -0.021445687 -0.063506592 -395.12927 0 55200 -395.12927 -395.12927 0.12970658 0.017328418 0.13434875 0.23744258 -395.12927 0 55300 -395.12927 -395.12927 0.0049128816 0.041453552 -0.014925796 -0.011789111 -395.12927 0 55400 -395.12927 -395.12927 -0.00026457734 0.00010559708 -0.00050448195 -0.00039484714 -395.12927 0 55500 -395.12927 -395.12927 0.00027804821 0.00023236793 0.00027680018 0.00032497652 -395.12927 0 55600 -395.12927 -395.12927 6.0765855e-05 0.00013047004 7.0916609e-05 -1.9089087e-05 -395.12927 0 55700 -395.12927 -395.12927 2.6499987e-07 5.829844e-08 7.7118886e-07 -3.4487699e-08 -395.12927 0 55800 -395.12927 -395.12927 3.0368869e-08 2.7714927e-08 3.7450073e-08 2.5941608e-08 -395.12927 0 55823 -395.12927 -395.12927 -2.6611345e-09 -2.7655324e-09 -1.8477673e-09 -3.3701037e-09 -395.12927 0 Loop time of 0.987732 on 1 procs for 939 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.129255276 -395.129271344 -395.129271344 Force two-norm initial, final = 0.0563363 6.03135e-12 Force max component initial, final = 0.0423031 4.04766e-12 Final line search alpha, max atom move = 1 4.04766e-12 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84883 | 0.84883 | 0.84883 | 0.0 | 85.94 Neigh | 0.0039208 | 0.0039208 | 0.0039208 | 0.0 | 0.40 Comm | 0.05015 | 0.05015 | 0.05015 | 0.0 | 5.08 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.02 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.08 Other | | 0.08383 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 55823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55823 -395.13301 -395.13301 -27.979821 -24.020477 -36.882062 -23.036926 -395.13301 0 55900 -395.13303 -395.13303 -0.16705131 -0.65971806 0.08991539 0.068648732 -395.13303 0 56000 -395.13303 -395.13303 -0.23278929 -0.23613647 -0.32577007 -0.13646134 -395.13303 0 56100 -395.13303 -395.13303 0.42061581 0.40239931 0.30877996 0.55066815 -395.13303 0 56200 -395.13303 -395.13303 -0.0019644597 -0.0027043207 -0.00060504327 -0.0025840153 -395.13303 0 56300 -395.13303 -395.13303 4.1552363e-06 4.1849181e-06 4.0456595e-06 4.2351313e-06 -395.13303 0 56378 -395.13303 -395.13303 7.4167634e-08 7.1182421e-08 7.4749717e-08 7.6570762e-08 -395.13303 0 Loop time of 0.53902 on 1 procs for 555 steps with 116 atoms 94.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.133006278 -395.133025405 -395.133025405 Force two-norm initial, final = 0.0607703 1.77516e-10 Force max component initial, final = 0.0442967 9.19609e-11 Final line search alpha, max atom move = 1 9.19609e-11 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47853 | 0.47853 | 0.47853 | 0.0 | 88.78 Neigh | 0.0033915 | 0.0033915 | 0.0033915 | 0.0 | 0.63 Comm | 0.013624 | 0.013624 | 0.013624 | 0.0 | 2.53 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.02 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.10 Other | | 0.04286 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 56378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56378 -395.13707 -395.13707 -30.676331 -26.437607 -38.694957 -26.896428 -395.13707 0 56400 -395.13709 -395.13709 1.1645798 -0.10435952 2.0218258 1.5762732 -395.13709 0 56500 -395.1371 -395.1371 0.72134873 0.91188849 0.10521746 1.1469402 -395.1371 0 56600 -395.1371 -395.1371 0.0953508 0.19896955 0.34949124 -0.26240839 -395.1371 0 56700 -395.1371 -395.1371 -0.45734555 -0.38992728 -0.45291767 -0.52919171 -395.1371 0 56800 -395.1371 -395.1371 -0.075719037 -0.033137099 -0.076104309 -0.1179157 -395.1371 0 56900 -395.1371 -395.1371 -0.0012305913 -0.0055415631 -0.0068240246 0.0086738139 -395.1371 0 57000 -395.1371 -395.1371 0.00013166474 -0.00047318196 0.00083080299 3.737319e-05 -395.1371 0 57056 -395.1371 -395.1371 5.5718381e-08 -9.4318192e-07 1.6541298e-06 -5.4379278e-07 -395.1371 0 Loop time of 0.603509 on 1 procs for 678 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 = -395.137072561 -395.137095628 -395.137095628 Force two-norm initial, final = 0.066124 2.707e-09 Force max component initial, final = 0.0464718 1.98651e-09 Final line search alpha, max atom move = 1 1.98651e-09 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53631 | 0.53631 | 0.53631 | 0.0 | 88.86 Neigh | 0.0027857 | 0.0027857 | 0.0027857 | 0.0 | 0.46 Comm | 0.015569 | 0.015569 | 0.015569 | 0.0 | 2.58 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.03 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.09 Other | | 0.04812 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 57056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57056 -395.14144 -395.14144 -33.31353 -29.07335 -40.271676 -30.595563 -395.14144 0 57100 -395.14147 -395.14147 -1.0574212 -2.3674553 0.5282076 -1.333016 -395.14147 0 57200 -395.14147 -395.14147 -0.091227888 -0.0052005787 -0.061711286 -0.2067718 -395.14147 0 57300 -395.14147 -395.14147 -0.036191926 -0.22200131 -0.089246501 0.20267204 -395.14147 0 57400 -395.14147 -395.14147 0.31976027 0.20502033 0.30482945 0.44943102 -395.14147 0 57500 -395.14147 -395.14147 0.034362595 0.027544183 0.085447651 -0.0099040502 -395.14147 0 57600 -395.14147 -395.14147 0.018363525 0.016603167 0.03699553 0.0014918767 -395.14147 0 57700 -395.14147 -395.14147 0.014708058 0.045285186 -0.017919919 0.016758907 -395.14147 0 57717 -395.14147 -395.14147 -0.0077263854 -0.0057470086 -0.012444131 -0.0049880163 -395.14147 0 Loop time of 0.712429 on 1 procs for 661 steps with 116 atoms 84.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.141438959 -395.141466791 -395.141466791 Force two-norm initial, final = 0.0713993 1.93009e-05 Force max component initial, final = 0.0483629 1.49438e-05 Final line search alpha, max atom move = 1 1.49438e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62896 | 0.62896 | 0.62896 | 0.0 | 88.28 Neigh | 0.0049982 | 0.0049982 | 0.0049982 | 0.0 | 0.70 Comm | 0.028151 | 0.028151 | 0.028151 | 0.0 | 3.95 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.02 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.08 Other | | 0.04957 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 57717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57717 -395.14609 -395.14609 -36.052377 -31.93217 -41.701217 -34.523743 -395.14609 0 57800 -395.14613 -395.14613 1.104919 1.069436 1.2867828 0.95853827 -395.14613 0 57900 -395.14613 -395.14613 0.10735857 0.052359533 0.11346721 0.15624896 -395.14613 0 58000 -395.14613 -395.14613 0.051290121 -0.016276305 0.09790335 0.072243316 -395.14613 0 58100 -395.14613 -395.14613 0.11134113 0.11168386 0.17625577 0.046083768 -395.14613 0 58200 -395.14613 -395.14613 0.03406094 0.051401561 0.013310348 0.037470911 -395.14613 0 58300 -395.14613 -395.14613 0.009018818 0.024589389 0.015919184 -0.013452118 -395.14613 0 58400 -395.14613 -395.14613 0.0014014574 0.008900325 -0.009435073 0.0047391203 -395.14613 0 58500 -395.14613 -395.14613 -0.0026879632 -0.0034252542 -0.0022754296 -0.0023632058 -395.14613 0 58600 -395.14613 -395.14613 -0.0003369439 -0.00029006722 -0.00032011043 -0.00040065405 -395.14613 0 58700 -395.14613 -395.14613 -2.4026961e-05 -3.7964558e-05 -4.3346369e-05 9.2300442e-06 -395.14613 0 58800 -395.14613 -395.14613 -6.0224878e-07 -6.7826407e-07 -6.2240087e-07 -5.0608142e-07 -395.14613 0 58900 -395.14613 -395.14613 1.0003115e-08 -5.8491144e-09 2.3057103e-08 1.2801356e-08 -395.14613 0 58989 -395.14613 -395.14613 1.9908053e-09 2.9390868e-09 3.3052678e-09 -2.7193892e-10 -395.14613 0 Loop time of 1.2268 on 1 procs for 1272 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.146093594 -395.146126515 -395.146126515 Force two-norm initial, final = 0.0769418 5.65813e-12 Force max component initial, final = 0.0500768 3.96894e-12 Final line search alpha, max atom move = 1 3.96894e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0872 | 1.0872 | 1.0872 | 0.0 | 88.62 Neigh | 0.0039437 | 0.0039437 | 0.0039437 | 0.0 | 0.32 Comm | 0.041802 | 0.041802 | 0.041802 | 0.0 | 3.41 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.02 Modify | 0.0011585 | 0.0011585 | 0.0011585 | 0.0 | 0.09 Other | | 0.09246 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 58989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58989 -395.15103 -395.15103 -38.970754 -34.929035 -43.024418 -38.958809 -395.15103 0 59000 -395.15106 -395.15106 1.4175221 12.732819 -17.380328 8.9000757 -395.15106 0 59100 -395.15107 -395.15107 0.054978504 0.13719964 0.40439285 -0.37665697 -395.15107 0 59200 -395.15107 -395.15107 -0.045843494 -0.29962505 0.25334585 -0.091251277 -395.15107 0 59300 -395.15107 -395.15107 -0.01876665 -0.015004303 0.0092736325 -0.050569278 -395.15107 0 59400 -395.15107 -395.15107 -0.0055330833 -0.030057536 -0.015870424 0.02932871 -395.15107 0 59500 -395.15107 -395.15107 -0.0014778321 0.00027246066 -0.0062617723 0.0015558154 -395.15107 0 59600 -395.15107 -395.15107 -0.00045293792 -0.00033521468 -0.00047920064 -0.00054439843 -395.15107 0 59700 -395.15107 -395.15107 1.8549734e-06 -9.8095869e-06 1.4828627e-05 5.4588001e-07 -395.15107 0 59800 -395.15107 -395.15107 -1.3481878e-07 -1.3666358e-07 -6.4294912e-08 -2.0349784e-07 -395.15107 0 59900 -395.15107 -395.15107 -5.8692454e-09 -4.9731925e-09 -3.4341554e-09 -9.2003884e-09 -395.15107 0 59934 -395.15107 -395.15107 -7.1973852e-09 -8.1614243e-09 -1.1778722e-08 -1.6520092e-09 -395.15107 0 Loop time of 1.25579 on 1 procs for 945 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.151026785 -395.151066292 -395.151066292 Force two-norm initial, final = 0.0829534 1.84746e-11 Force max component initial, final = 0.0516625 1.41428e-11 Final line search alpha, max atom move = 1 1.41428e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1095 | 1.1095 | 1.1095 | 0.0 | 88.35 Neigh | 0.0055027 | 0.0055027 | 0.0055027 | 0.0 | 0.44 Comm | 0.039209 | 0.039209 | 0.039209 | 0.0 | 3.12 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.02 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.07 Other | | 0.1004 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 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 : 59934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59934 -395.15624 -395.15624 -42.034476 -38.152573 -44.24089 -43.709963 -395.15624 0 60000 -395.15628 -395.15628 0.073818141 0.90752375 -1.1473359 0.46126662 -395.15628 0 60100 -395.15628 -395.15628 -0.25205704 -0.017777696 -0.6499054 -0.088488043 -395.15628 0 60200 -395.15628 -395.15628 -0.063960361 -0.038501887 -0.1384166 -0.014962592 -395.15628 0 60300 -395.15628 -395.15628 -0.09742284 -0.1037669 -0.11414909 -0.074352536 -395.15628 0 60400 -395.15628 -395.15628 0.002117024 0.031355592 -0.029767839 0.0047633192 -395.15628 0 60500 -395.15628 -395.15628 -0.003720433 -0.013035394 -0.013511904 0.015386 -395.15628 0 60600 -395.15628 -395.15628 -0.020684973 -0.053784039 -0.019663444 0.011392564 -395.15628 0 60700 -395.15628 -395.15628 0.0094647972 0.010151249 -0.00050889553 0.018752038 -395.15628 0 60800 -395.15628 -395.15628 0.00031488078 0.00059689585 0.00015751266 0.00019023385 -395.15628 0 60900 -395.15628 -395.15628 -2.242518e-05 3.5448502e-05 -0.00010337719 6.5314939e-07 -395.15628 0 60908 -395.15628 -395.15628 8.8859258e-05 0.00013235602 4.3131086e-05 9.1090663e-05 -395.15628 0 Loop time of 1.2121 on 1 procs for 974 steps with 116 atoms 81.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.156236015 -395.15628302 -395.15628302 Force two-norm initial, final = 0.0893822 2.01861e-07 Force max component initial, final = 0.0531197 1.58912e-07 Final line search alpha, max atom move = 1 1.58912e-07 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0948 | 1.0948 | 1.0948 | 0.0 | 90.33 Neigh | 0.006134 | 0.006134 | 0.006134 | 0.0 | 0.51 Comm | 0.026646 | 0.026646 | 0.026646 | 0.0 | 2.20 Output | 0.00022554 | 0.00022554 | 0.00022554 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.08 Other | | 0.08326 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 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 : 60908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60908 -395.16172 -395.16172 -44.553764 -40.789179 -45.227427 -47.644687 -395.16172 0 61000 -395.16177 -395.16177 0.7971947 1.9522374 0.12692156 0.31242516 -395.16177 0 61100 -395.16177 -395.16177 -0.066449469 -0.48996257 -0.2436773 0.53429146 -395.16177 0 61200 -395.16177 -395.16177 -0.023773157 -0.00090448848 -0.029167187 -0.041247797 -395.16177 0 61300 -395.16177 -395.16177 -0.0025568986 -0.0035654498 -0.0042962551 0.00019100904 -395.16177 0 61400 -395.16177 -395.16177 6.7382775e-07 -3.8245053e-08 3.2143237e-07 1.7382959e-06 -395.16177 0 61500 -395.16177 -395.16177 -1.7357025e-10 2.2343301e-08 -1.3851163e-09 -2.1478895e-08 -395.16177 0 61600 -395.16177 -395.16177 -2.8699081e-09 -5.2501115e-09 -2.5985304e-09 -7.6108257e-10 -395.16177 0 61700 -395.16177 -395.16177 2.908685e-09 -5.146926e-10 2.7419172e-09 6.4988306e-09 -395.16177 0 61783 -395.16177 -395.16177 -2.5151022e-09 -3.7770062e-09 -1.6660685e-09 -2.1022318e-09 -395.16177 0 Loop time of 0.982427 on 1 procs for 875 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161719577 -395.16177327 -395.16177327 Force two-norm initial, final = 0.0947319 5.6387e-12 Force max component initial, final = 0.0572025 4.53449e-12 Final line search alpha, max atom move = 1 4.53449e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86806 | 0.86806 | 0.86806 | 0.0 | 88.36 Neigh | 0.0064921 | 0.0064921 | 0.0064921 | 0.0 | 0.66 Comm | 0.032273 | 0.032273 | 0.032273 | 0.0 | 3.29 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.09 Other | | 0.07451 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 61783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61783 -395.16746 -395.16746 -46.473488 -42.48704 -46.194338 -50.739085 -395.16746 0 61800 -395.16751 -395.16751 7.607808 13.538495 8.0339328 1.2509958 -395.16751 0 61900 -395.16752 -395.16752 0.12407528 0.034533857 0.16655081 0.17114118 -395.16752 0 62000 -395.16752 -395.16752 0.22633207 0.37370886 0.20944818 0.095839182 -395.16752 0 62100 -395.16752 -395.16752 0.097469134 0.080569808 0.015845277 0.19599232 -395.16752 0 62200 -395.16752 -395.16752 0.088421099 -0.029900322 0.20701576 0.08814786 -395.16752 0 62300 -395.16752 -395.16752 0.028532671 -0.0092354083 0.063350151 0.031483269 -395.16752 0 62400 -395.16752 -395.16752 0.015314737 0.032082649 -0.0047508955 0.018612457 -395.16752 0 62500 -395.16752 -395.16752 0.00084530697 -0.00094419609 -0.00031509263 0.0037952096 -395.16752 0 62600 -395.16752 -395.16752 -0.0014779125 0.0041382233 -0.0037891859 -0.0047827751 -395.16752 0 62700 -395.16752 -395.16752 -0.000410379 -0.0068338351 0.0061729314 -0.0005702333 -395.16752 0 62800 -395.16752 -395.16752 0.00024708309 -0.00099495775 0.00046338943 0.0012728176 -395.16752 0 62900 -395.16752 -395.16752 -8.323059e-06 -0.00017327786 0.00010602157 4.2287111e-05 -395.16752 0 63000 -395.16752 -395.16752 -2.3945428e-07 5.8795214e-08 -8.3981034e-07 6.2652301e-08 -395.16752 0 63100 -395.16752 -395.16752 -5.5808348e-08 7.429551e-07 -6.7544769e-07 -2.3493246e-07 -395.16752 0 63200 -395.16752 -395.16752 5.7636265e-09 -8.0294994e-09 4.002108e-08 -1.4700701e-08 -395.16752 0 63300 -395.16752 -395.16752 -9.8373444e-10 -3.1442707e-09 -1.8047543e-09 1.9978217e-09 -395.16752 0 63317 -395.16752 -395.16752 2.0805688e-09 1.7632659e-09 2.0769834e-09 2.401457e-09 -395.16752 0 Loop time of 1.80684 on 1 procs for 1534 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.16746464 -395.167521915 -395.167521915 Force two-norm initial, final = 0.0988568 4.91102e-12 Force max component initial, final = 0.060913 2.88287e-12 Final line search alpha, max atom move = 1 2.88287e-12 Iterations, force evaluations = 1534 3068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5987 | 1.5987 | 1.5987 | 0.0 | 88.48 Neigh | 0.010242 | 0.010242 | 0.010242 | 0.0 | 0.57 Comm | 0.054962 | 0.054962 | 0.054962 | 0.0 | 3.04 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.02 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.09 Other | | 0.141 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 63317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63317 -395.17345 -395.17345 -47.776362 -43.590693 -46.916574 -52.821818 -395.17345 0 63400 -395.1735 -395.1735 0.19262242 0.36205339 -0.46529244 0.68110631 -395.1735 0 63500 -395.1735 -395.1735 -0.17581517 -0.55259958 -0.10733584 0.13248989 -395.1735 0 63600 -395.1735 -395.1735 -0.22184662 -0.024027309 -0.1004025 -0.54111004 -395.1735 0 63700 -395.1735 -395.1735 -0.010628086 -0.00099425147 -0.0032092136 -0.027680793 -395.1735 0 63800 -395.1735 -395.1735 0.0036535641 0.0028680756 0.0062316056 0.001861011 -395.1735 0 63900 -395.1735 -395.1735 0.0051717523 -0.0030935492 0.013640955 0.0049678512 -395.1735 0 64000 -395.1735 -395.1735 0.0017389912 0.0019704763 0.001786922 0.0014595755 -395.1735 0 64100 -395.1735 -395.1735 -1.6456687e-05 -1.5605945e-05 -2.1694667e-05 -1.2069448e-05 -395.1735 0 64104 -395.1735 -395.1735 -1.5664818e-05 -4.0960344e-05 7.7921232e-06 -1.3826233e-05 -395.1735 0 Loop time of 0.795156 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 = -395.17344522 -395.173504483 -395.173504483 Force two-norm initial, final = 0.101653 7.20393e-08 Force max component initial, final = 0.0634084 4.91673e-08 Final line search alpha, max atom move = 1 4.91673e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69328 | 0.69328 | 0.69328 | 0.0 | 87.19 Neigh | 0.013206 | 0.013206 | 0.013206 | 0.0 | 1.66 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 2.71 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.03 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.10 Other | | 0.06617 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 26 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 : 64104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64104 -395.17963 -395.17963 -48.607317 -44.01131 -47.569809 -54.240832 -395.17963 0 64200 -395.17969 -395.17969 0.10385324 0.22477058 0.25722356 -0.17043444 -395.17969 0 64300 -395.17969 -395.17969 -0.24313008 -0.26361198 -0.15053406 -0.3152442 -395.17969 0 64400 -395.17969 -395.17969 -0.36752423 -0.29010218 -0.23969449 -0.57277603 -395.17969 0 64500 -395.17969 -395.17969 0.144816 0.093524077 -0.044149982 0.3850739 -395.17969 0 64600 -395.17969 -395.17969 0.064947278 0.12626854 -0.05068755 0.11926084 -395.17969 0 64700 -395.17969 -395.17969 0.016751683 0.022614982 -0.0029569396 0.030597007 -395.17969 0 64800 -395.17969 -395.17969 0.023665195 0.024888181 0.0016093563 0.044498048 -395.17969 0 64900 -395.17969 -395.17969 -0.009098873 -0.0095900559 -0.0069107512 -0.010795812 -395.17969 0 64997 -395.17969 -395.17969 -6.7050278e-06 7.1316856e-05 -2.1537285e-05 -6.9894654e-05 -395.17969 0 Loop time of 1.03651 on 1 procs for 893 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.179629679 -395.179690022 -395.179690022 Force two-norm initial, final = 0.10346 1.25846e-07 Force max component initial, final = 0.0651067 8.55993e-08 Final line search alpha, max atom move = 1 8.55993e-08 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91773 | 0.91773 | 0.91773 | 0.0 | 88.54 Neigh | 0.013237 | 0.013237 | 0.013237 | 0.0 | 1.28 Comm | 0.024998 | 0.024998 | 0.024998 | 0.0 | 2.41 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.02 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.09 Other | | 0.07943 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 64997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64997 -395.18598 -395.18598 -48.128794 -43.070377 -47.903435 -53.412569 -395.18598 0 65000 -395.18598 -395.18598 -25.36356 -61.137633 -30.933946 15.9809 -395.18598 0 65100 -395.18603 -395.18603 0.17945168 -0.096067151 0.11159552 0.52282668 -395.18603 0 65200 -395.18603 -395.18603 -0.28993082 -0.51056639 -0.53037791 0.17115184 -395.18603 0 65300 -395.18603 -395.18603 -0.049809142 -0.019180637 -0.10894977 -0.021297015 -395.18603 0 65371 -395.18603 -395.18603 -0.062799112 -0.073276825 -0.069886948 -0.045233564 -395.18603 0 Loop time of 0.421033 on 1 procs for 374 steps with 116 atoms 89.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.185976678 -395.186033203 -395.186033203 Force two-norm initial, final = 0.102384 0.00013469 Force max component initial, final = 0.0641075 8.79448e-05 Final line search alpha, max atom move = 1 8.79448e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35505 | 0.35505 | 0.35505 | 0.0 | 84.33 Neigh | 0.011386 | 0.011386 | 0.011386 | 0.0 | 2.70 Comm | 0.023534 | 0.023534 | 0.023534 | 0.0 | 5.59 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.02 Modify | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.08 Other | | 0.03063 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 65371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65371 -395.19242 -395.19242 -47.127967 -41.474818 -48.192486 -51.716597 -395.19242 0 65400 -395.19247 -395.19247 7.6553115 6.9774806 6.0168324 9.9716215 -395.19247 0 65500 -395.19248 -395.19248 0.0045119139 0.034366898 -0.17683582 0.15600466 -395.19248 0 65600 -395.19248 -395.19248 -0.0029492598 -0.001388066 -0.0032934616 -0.0041662518 -395.19248 0 65700 -395.19248 -395.19248 -0.00091958328 -0.0033812092 -0.0018333191 0.0024557785 -395.19248 0 65800 -395.19248 -395.19248 0.0011548348 0.00059538265 0.0010328094 0.0018363122 -395.19248 0 65841 -395.19248 -395.19248 -3.8109739e-05 -9.7573826e-05 2.6999371e-05 -4.3754761e-05 -395.19248 0 Loop time of 0.446027 on 1 procs for 470 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 = -395.192423907 -395.192475108 -395.192475108 Force two-norm initial, final = 0.100195 2.92946e-07 Force max component initial, final = 0.0620672 1.17096e-07 Final line search alpha, max atom move = 1 1.17096e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3888 | 0.3888 | 0.3888 | 0.0 | 87.17 Neigh | 0.009141 | 0.009141 | 0.009141 | 0.0 | 2.05 Comm | 0.011978 | 0.011978 | 0.011978 | 0.0 | 2.69 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.02 Modify | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.10 Other | | 0.03557 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 65841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65841 -395.19891 -395.19891 -45.510422 -39.21188 -48.148235 -49.171153 -395.19891 0 65900 -395.19895 -395.19895 -1.4551225 1.4231294 -5.0909305 -0.69756636 -395.19895 0 66000 -395.19895 -395.19895 0.12707978 0.012800303 0.38571512 -0.017276087 -395.19895 0 66100 -395.19895 -395.19895 0.13404309 0.43651477 -0.17318985 0.13880434 -395.19895 0 66200 -395.19895 -395.19895 0.01747005 0.037621172 0.02546854 -0.010679563 -395.19895 0 66300 -395.19895 -395.19895 -0.0051333201 0.013257526 -0.0086863148 -0.019971171 -395.19895 0 66400 -395.19895 -395.19895 0.026036362 0.035494405 0.034498801 0.0081158797 -395.19895 0 66500 -395.19895 -395.19895 0.00061950885 0.010295924 -0.0019917678 -0.0064456299 -395.19895 0 66600 -395.19895 -395.19895 8.7107513e-06 9.2826836e-05 2.7867458e-05 -9.4562041e-05 -395.19895 0 66700 -395.19895 -395.19895 -1.5879149e-06 -2.4238941e-06 -4.1666433e-06 1.8267926e-06 -395.19895 0 66800 -395.19895 -395.19895 -6.5492814e-08 -6.0345208e-08 -8.5168972e-08 -5.0964261e-08 -395.19895 0 66871 -395.19895 -395.19895 4.5692554e-09 4.9642431e-10 4.7420298e-09 8.469312e-09 -395.19895 0 Loop time of 1.35276 on 1 procs for 1030 steps with 116 atoms 76.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.198905339 -395.198950292 -395.198950292 Force two-norm initial, final = 0.0967504 1.20253e-11 Force max component initial, final = 0.059008 1.01632e-11 Final line search alpha, max atom move = 1 1.01632e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2147 | 1.2147 | 1.2147 | 0.0 | 89.79 Neigh | 0.0089459 | 0.0089459 | 0.0089459 | 0.0 | 0.66 Comm | 0.026945 | 0.026945 | 0.026945 | 0.0 | 1.99 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.02 Modify | 0.0010903 | 0.0010903 | 0.0010903 | 0.0 | 0.08 Other | | 0.1009 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 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 : 66871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66871 -395.20535 -395.20535 -43.58644 -36.895599 -47.799835 -46.063885 -395.20535 0 66900 -395.20539 -395.20539 -4.4641083 -7.8938685 -4.3012686 -1.197188 -395.20539 0 67000 -395.20539 -395.20539 0.25118746 0.41492401 0.25866732 0.079971038 -395.20539 0 67100 -395.20539 -395.20539 0.15131343 0.32606351 0.025839732 0.10203704 -395.20539 0 67200 -395.20539 -395.20539 0.14810587 0.22292942 -0.070692544 0.29208075 -395.20539 0 67300 -395.20539 -395.20539 0.014594141 0.025525904 0.016612458 0.0016440617 -395.20539 0 67303 -395.20539 -395.20539 -0.041275284 -0.097310842 -0.05156225 0.025047241 -395.20539 0 Loop time of 0.552069 on 1 procs for 432 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.205354615 -395.205392984 -395.205392984 Force two-norm initial, final = 0.0926673 0.000139759 Force max component initial, final = 0.0573583 0.000116764 Final line search alpha, max atom move = 1 0.000116764 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49553 | 0.49553 | 0.49553 | 0.0 | 89.76 Neigh | 0.0060642 | 0.0060642 | 0.0060642 | 0.0 | 1.10 Comm | 0.011987 | 0.011987 | 0.011987 | 0.0 | 2.17 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.02 Modify | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.09 Other | | 0.0379 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 67303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67303 -395.21171 -395.21171 -41.677701 -34.585489 -47.336093 -43.111522 -395.21171 0 67400 -395.21174 -395.21174 -5.4233741 -1.5335089 -7.5433218 -7.1932916 -395.21174 0 67500 -395.21174 -395.21174 0.20692486 0.19585545 0.23931583 0.1856033 -395.21174 0 67600 -395.21174 -395.21174 0.0012122484 -0.00010918258 0.00062206803 0.0031238599 -395.21174 0 67700 -395.21174 -395.21174 0.0094747087 0.0080557146 0.0094330742 0.010935337 -395.21174 0 67800 -395.21174 -395.21174 2.1067562e-05 1.6484985e-05 4.4675413e-06 4.2250161e-05 -395.21174 0 67900 -395.21174 -395.21174 8.4835631e-09 -1.549193e-08 -1.1046537e-08 5.1989155e-08 -395.21174 0 68000 -395.21174 -395.21174 8.4410194e-09 -5.5195178e-09 1.663096e-08 1.4211616e-08 -395.21174 0 68011 -395.21174 -395.21174 6.1191579e-10 8.5321144e-09 1.7996568e-09 -8.4960238e-09 -395.21174 0 Loop time of 0.745735 on 1 procs for 708 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 = -395.211708492 -395.211740925 -395.211740925 Force two-norm initial, final = 0.0886954 1.51249e-11 Force max component initial, final = 0.0567982 1.02371e-11 Final line search alpha, max atom move = 1 1.02371e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65594 | 0.65594 | 0.65594 | 0.0 | 87.96 Neigh | 0.005904 | 0.005904 | 0.005904 | 0.0 | 0.79 Comm | 0.019631 | 0.019631 | 0.019631 | 0.0 | 2.63 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.02 Modify | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.10 Other | | 0.06335 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 68011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68011 -395.21791 -395.21791 -39.397627 -32.081877 -46.288703 -39.822302 -395.21791 0 68100 -395.21794 -395.21794 -0.033764331 -0.14481643 0.11407039 -0.070546949 -395.21794 0 68200 -395.21794 -395.21794 -0.38181535 -0.33938151 -0.39110654 -0.41495801 -395.21794 0 68300 -395.21794 -395.21794 -0.018753062 -0.018792218 -0.018802186 -0.018664782 -395.21794 0 68400 -395.21794 -395.21794 -0.0087892335 -0.016165334 -0.0054185114 -0.0047838555 -395.21794 0 68500 -395.21794 -395.21794 -8.996898e-06 -5.8765764e-06 -7.7139886e-05 5.6025768e-05 -395.21794 0 68600 -395.21794 -395.21794 -3.4597711e-06 -3.0134596e-06 -3.4166512e-06 -3.9492025e-06 -395.21794 0 68698 -395.21794 -395.21794 -2.6989378e-07 1.7484481e-07 -2.6639278e-06 1.6794017e-06 -395.21794 0 Loop time of 0.881746 on 1 procs for 687 steps with 116 atoms 82.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.217911196 -395.21793836 -395.21793836 Force two-norm initial, final = 0.0839858 3.81285e-09 Force max component initial, final = 0.0555381 3.19613e-09 Final line search alpha, max atom move = 1 3.19613e-09 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76507 | 0.76507 | 0.76507 | 0.0 | 86.77 Neigh | 0.0023046 | 0.0023046 | 0.0023046 | 0.0 | 0.26 Comm | 0.019058 | 0.019058 | 0.019058 | 0.0 | 2.16 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.08 Other | | 0.09447 | | | 10.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 68698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68698 -395.22391 -395.22391 -37.079105 -29.640515 -44.945246 -36.651553 -395.22391 0 68700 -395.22392 -395.22392 9.0192281 2.0457353 15.499948 9.5120006 -395.22392 0 68800 -395.22394 -395.22394 1.7619234 1.7213035 1.5335758 2.0308908 -395.22394 0 68900 -395.22394 -395.22394 0.028769129 0.067984522 0.081335116 -0.063012252 -395.22394 0 69000 -395.22394 -395.22394 -0.00088137031 0.00046953297 0.00030195262 -0.0034155965 -395.22394 0 69100 -395.22394 -395.22394 0.00010584674 9.1381664e-05 8.6038873e-05 0.00014011969 -395.22394 0 69200 -395.22394 -395.22394 1.3348097e-08 1.8751938e-07 -1.010121e-07 -4.6462987e-08 -395.22394 0 69291 -395.22394 -395.22394 3.5258661e-09 -5.3793066e-09 -5.0320186e-09 2.0988924e-08 -395.22394 0 Loop time of 0.774731 on 1 procs for 593 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.223914441 -395.223937035 -395.223937035 Force two-norm initial, final = 0.0792209 2.70946e-11 Force max component initial, final = 0.0539231 2.51806e-11 Final line search alpha, max atom move = 1 2.51806e-11 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67384 | 0.67384 | 0.67384 | 0.0 | 86.98 Neigh | 0.0034976 | 0.0034976 | 0.0034976 | 0.0 | 0.45 Comm | 0.030966 | 0.030966 | 0.030966 | 0.0 | 4.00 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.02 Modify | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.08 Other | | 0.06568 | | | 8.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 69291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69291 -395.22968 -395.22968 -34.914277 -27.2169 -43.59248 -33.933451 -395.22968 0 69300 -395.22969 -395.22969 19.600013 12.904381 27.690735 18.204923 -395.22969 0 69400 -395.2297 -395.2297 0.45192868 0.59560881 0.5612719 0.19890533 -395.2297 0 69500 -395.2297 -395.2297 0.20850823 0.051903282 0.40471323 0.16890819 -395.2297 0 69600 -395.2297 -395.2297 0.12630444 0.025973646 0.016003218 0.33693645 -395.2297 0 69700 -395.2297 -395.2297 -0.085086723 -0.21814338 -0.29487845 0.25776167 -395.2297 0 69800 -395.2297 -395.2297 0.019379712 0.021606165 0.01870537 0.017827601 -395.2297 0 69801 -395.2297 -395.2297 -0.00043185105 0.0049775993 0.0028816691 -0.0091548216 -395.2297 0 Loop time of 0.507174 on 1 procs for 510 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 = -395.229677839 -395.229696648 -395.229696648 Force two-norm initial, final = 0.0748449 1.32092e-05 Force max component initial, final = 0.0522974 1.09826e-05 Final line search alpha, max atom move = 1 1.09826e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44947 | 0.44947 | 0.44947 | 0.0 | 88.62 Neigh | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 0.30 Comm | 0.013204 | 0.013204 | 0.013204 | 0.0 | 2.60 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.03 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.10 Other | | 0.04238 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 69801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69801 -395.23517 -395.23517 -32.52248 -25.025683 -41.728704 -30.813054 -395.23517 0 69900 -395.23518 -395.23518 -0.092538648 -0.14639878 -0.099587983 -0.031629186 -395.23518 0 70000 -395.23518 -395.23518 0.17579522 0.28863938 0.20941108 0.029335198 -395.23518 0 70100 -395.23518 -395.23518 0.044027151 0.039471782 0.042139779 0.050469893 -395.23518 0 70200 -395.23518 -395.23518 0.00169112 0.0027877664 -0.00034185958 0.0026274532 -395.23518 0 70300 -395.23518 -395.23518 4.2486594e-05 5.2908033e-05 5.1053651e-05 2.3498097e-05 -395.23518 0 70400 -395.23518 -395.23518 1.83226e-09 4.4315278e-09 -1.277915e-08 1.3844402e-08 -395.23518 0 70500 -395.23518 -395.23518 -7.3795087e-09 -1.4067804e-08 -2.4387187e-08 1.6316465e-08 -395.23518 0 70600 -395.23518 -395.23518 -7.7994364e-11 -5.3167992e-09 -2.6207035e-09 7.7035196e-09 -395.23518 0 70650 -395.23518 -395.23518 -4.9768445e-09 -7.7771761e-09 -3.2464635e-09 -3.906894e-09 -395.23518 0 Loop time of 1.29482 on 1 procs for 849 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.235168657 -395.235184231 -395.235184231 Force two-norm initial, final = 0.069923 1.1175e-11 Force max component initial, final = 0.050059 9.32934e-12 Final line search alpha, max atom move = 1 9.32934e-12 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1113 | 1.1113 | 1.1113 | 0.0 | 85.83 Neigh | 0.003442 | 0.003442 | 0.003442 | 0.0 | 0.27 Comm | 0.048316 | 0.048316 | 0.048316 | 0.0 | 3.73 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.07 Other | | 0.1307 | | | 10.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 70650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70650 -395.24036 -395.24036 -30.443902 -22.819669 -39.974316 -28.537721 -395.24036 0 70700 -395.24037 -395.24037 -0.029568211 0.67665186 -1.059942 0.29458555 -395.24037 0 70800 -395.24037 -395.24037 0.25972112 0.26020916 0.25128633 0.26766788 -395.24037 0 70900 -395.24037 -395.24037 0.021832588 -0.091154268 0.03833496 0.11831707 -395.24037 0 71000 -395.24037 -395.24037 0.029766485 0.063579099 0.01116842 0.014551935 -395.24037 0 71100 -395.24037 -395.24037 0.0013723424 -0.00055534945 0.0015424687 0.0031299079 -395.24037 0 71200 -395.24037 -395.24037 8.8673697e-05 0.00012693443 -4.2046357e-05 0.00018113301 -395.24037 0 71300 -395.24037 -395.24037 9.9877235e-06 1.3326064e-05 2.9538327e-05 -1.290122e-05 -395.24037 0 71400 -395.24037 -395.24037 1.6990882e-07 1.7320255e-07 1.8175106e-07 1.5477283e-07 -395.24037 0 71500 -395.24037 -395.24037 2.0071605e-08 2.7424852e-08 1.39684e-08 1.8821562e-08 -395.24037 0 Loop time of 1.63221 on 1 procs for 850 steps with 116 atoms 52.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.240360594 -395.240373626 -395.240373626 Force two-norm initial, final = 0.0657109 5.98878e-11 Force max component initial, final = 0.0479521 3.28968e-11 Final line search alpha, max atom move = 1 3.28968e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.447 | 1.447 | 1.447 | 0.0 | 88.65 Neigh | 0.0038812 | 0.0038812 | 0.0038812 | 0.0 | 0.24 Comm | 0.037341 | 0.037341 | 0.037341 | 0.0 | 2.29 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.06 Other | | 0.1429 | | | 8.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 71500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71500 -395.24523 -395.24523 -28.441202 -20.866707 -38.030451 -26.426449 -395.24523 0 71600 -395.24524 -395.24524 -0.74451076 -0.49343701 -0.57393567 -1.1661596 -395.24524 0 71700 -395.24524 -395.24524 -0.18090435 -0.3874818 -0.14914489 -0.006086347 -395.24524 0 71800 -395.24524 -395.24524 -0.42378465 -0.71408062 -0.24350434 -0.31376899 -395.24524 0 71900 -395.24524 -395.24524 -0.022485179 -0.11406628 0.046833706 -0.00022296448 -395.24524 0 72000 -395.24525 -395.24525 -0.13721233 -0.17450315 -0.21759171 -0.019542134 -395.24525 0 72100 -395.24525 -395.24525 -0.092452883 -0.14913888 -0.1277579 -0.00046187226 -395.24525 0 72200 -395.24525 -395.24525 -0.029554518 -0.018895329 -0.031205657 -0.038562567 -395.24525 0 72300 -395.24525 -395.24525 -0.0056903847 -0.003099249 -0.0076657784 -0.0063061268 -395.24525 0 72400 -395.24525 -395.24525 -0.0053270804 -0.0061008711 -0.0050385752 -0.0048417949 -395.24525 0 72500 -395.24525 -395.24525 -0.0022783383 -0.0018146345 -0.0020244128 -0.0029959677 -395.24525 0 72600 -395.24525 -395.24525 1.0265184e-06 1.0745824e-05 -1.4572486e-06 -6.2090206e-06 -395.24525 0 72700 -395.24525 -395.24525 -8.3947822e-07 -1.2166308e-06 -2.1882588e-07 -1.082978e-06 -395.24525 0 72800 -395.24525 -395.24525 3.3205179e-08 4.7252774e-08 5.2277517e-08 8.5245176e-11 -395.24525 0 72849 -395.24525 -395.24525 -7.5495007e-09 -3.0726427e-09 -2.7147713e-08 7.5718534e-09 -395.24525 0 Loop time of 2.20217 on 1 procs for 1349 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.245233965 -395.245245016 -395.245245016 Force two-norm initial, final = 0.0615981 3.41573e-11 Force max component initial, final = 0.0456184 3.25639e-11 Final line search alpha, max atom move = 1 3.25639e-11 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9773 | 1.9773 | 1.9773 | 0.0 | 89.79 Neigh | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.03 Comm | 0.070917 | 0.070917 | 0.070917 | 0.0 | 3.22 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.01 Modify | 0.0015051 | 0.0015051 | 0.0015051 | 0.0 | 0.07 Other | | 0.1514 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 72849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72849 -395.24977 -395.24977 -26.277304 -18.820199 -36.077974 -23.93374 -395.24977 0 72900 -395.24978 -395.24978 -0.95571566 -2.4178169 -0.66041234 0.21108227 -395.24978 0 73000 -395.24978 -395.24978 -0.21761325 -0.055425898 -0.24577912 -0.35163474 -395.24978 0 73100 -395.24978 -395.24978 -0.1461386 -0.21367153 0.00072090445 -0.22546517 -395.24978 0 73200 -395.24978 -395.24978 -0.12978418 -0.13995854 -0.065762282 -0.18363172 -395.24978 0 73300 -395.24978 -395.24978 -0.00064796704 -0.0099163673 0.033418836 -0.02544637 -395.24978 0 73400 -395.24978 -395.24978 -0.0064924782 -0.030301181 0.014926206 -0.0041024598 -395.24978 0 73500 -395.24978 -395.24978 0.00080705158 -0.011422495 -0.0018289234 0.015672573 -395.24978 0 73600 -395.24978 -395.24978 0.00010852207 -0.00012405108 0.00025553933 0.00019407796 -395.24978 0 73700 -395.24978 -395.24978 -9.6334983e-06 -6.8732325e-05 6.624573e-05 -2.64139e-05 -395.24978 0 73800 -395.24978 -395.24978 1.1415735e-07 -1.7449839e-07 8.9800944e-09 5.0799033e-07 -395.24978 0 73900 -395.24978 -395.24978 -5.1787708e-10 1.4678085e-09 -1.0419934e-09 -1.9794463e-09 -395.24978 0 73919 -395.24978 -395.24978 -2.8144573e-10 2.8581055e-09 -1.5517841e-09 -2.1506586e-09 -395.24978 0 Loop time of 2.1344 on 1 procs for 1070 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.249774179 -395.249783408 -395.249783408 Force two-norm initial, final = 0.057204 4.88552e-12 Force max component initial, final = 0.0432746 3.4281e-12 Final line search alpha, max atom move = 1 3.4281e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9554 | 1.9554 | 1.9554 | 0.0 | 91.62 Neigh | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.05 Comm | 0.07635 | 0.07635 | 0.07635 | 0.0 | 3.58 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0011277 | 0.0011277 | 0.0011277 | 0.0 | 0.05 Other | | 0.1001 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 73919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73919 -395.25397 -395.25397 -24.599854 -17.09831 -34.333997 -22.367254 -395.25397 0 74000 -395.25398 -395.25398 -0.34132646 0.97657451 -1.3023474 -0.69820651 -395.25398 0 74100 -395.25398 -395.25398 -0.2746502 -0.10003752 -0.55117065 -0.17274243 -395.25398 0 74200 -395.25398 -395.25398 0.24963891 0.44685375 0.31971107 -0.017648095 -395.25398 0 74300 -395.25398 -395.25398 0.38369161 0.55107951 0.31972762 0.2802677 -395.25398 0 74400 -395.25398 -395.25398 0.00023130937 0.0011262081 0.0022323886 -0.0026646686 -395.25398 0 74500 -395.25398 -395.25398 6.9706881e-05 4.7384334e-05 8.4764827e-05 7.6971484e-05 -395.25398 0 74600 -395.25398 -395.25398 4.002714e-08 4.204558e-08 -3.6516955e-07 4.4320539e-07 -395.25398 0 74695 -395.25398 -395.25398 -1.0467308e-09 -5.8293698e-09 3.2229494e-09 -5.337721e-10 -395.25398 0 Loop time of 1.11138 on 1 procs for 776 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.253969808 -395.253977772 -395.253977772 Force two-norm initial, final = 0.053783 2.17797e-11 Force max component initial, final = 0.0411812 6.99167e-12 Final line search alpha, max atom move = 1 6.99167e-12 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96595 | 0.96595 | 0.96595 | 0.0 | 86.91 Neigh | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.06 Comm | 0.05067 | 0.05067 | 0.05067 | 0.0 | 4.56 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.07 Other | | 0.09316 | | | 8.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 74695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74695 -395.25781 -395.25781 -22.95863 -15.340848 -32.671969 -20.863073 -395.25781 0 74700 -395.25782 -395.25782 -4.927686 -5.7183719 -7.1918529 -1.8728331 -395.25782 0 74800 -395.25782 -395.25782 -0.2547805 -0.1526807 -0.23549902 -0.3761618 -395.25782 0 74900 -395.25782 -395.25782 -0.38792574 -0.27550907 -0.38283979 -0.50542835 -395.25782 0 75000 -395.25782 -395.25782 0.0056570653 0.0062715982 0.0020313417 0.0086682561 -395.25782 0 75100 -395.25782 -395.25782 0.00018682371 0.00037284722 -0.00032432731 0.00051195122 -395.25782 0 75200 -395.25782 -395.25782 0.00015558784 3.3915609e-05 0.00013768197 0.00029516593 -395.25782 0 75300 -395.25782 -395.25782 1.8593766e-07 3.0400476e-06 -2.4337661e-06 -4.8468514e-08 -395.25782 0 75400 -395.25782 -395.25782 -5.0364251e-08 -3.7347303e-08 -5.0183856e-08 -6.3561595e-08 -395.25782 0 75500 -395.25782 -395.25782 1.7098034e-08 1.7137471e-08 1.8579182e-08 1.5577449e-08 -395.25782 0 75539 -395.25782 -395.25782 -2.9016989e-09 -3.6177883e-09 -7.342823e-09 2.2555147e-09 -395.25782 0 Loop time of 0.942665 on 1 procs for 844 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257813257 -395.257820193 -395.257820193 Force two-norm initial, final = 0.0504856 1.04252e-11 Force max component initial, final = 0.0391863 8.80683e-12 Final line search alpha, max atom move = 1 8.80683e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80916 | 0.80916 | 0.80916 | 0.0 | 85.84 Neigh | 0.001982 | 0.001982 | 0.001982 | 0.0 | 0.21 Comm | 0.021715 | 0.021715 | 0.021715 | 0.0 | 2.30 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.02 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.09 Other | | 0.1087 | | | 11.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 75539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75539 -395.2613 -395.2613 -21.42097 -13.587089 -31.076092 -19.599728 -395.2613 0 75600 -395.26131 -395.26131 0.89670757 -0.21911923 1.3939549 1.5152871 -395.26131 0 75700 -395.26131 -395.26131 0.012718989 0.044028569 -0.037027515 0.031155912 -395.26131 0 75800 -395.26131 -395.26131 0.036025009 -0.022495276 0.058289382 0.072280921 -395.26131 0 75900 -395.26131 -395.26131 -0.0062369602 -0.0073738734 -0.020975939 0.0096389319 -395.26131 0 76000 -395.26131 -395.26131 -6.2157696e-05 4.1450491e-05 -0.00014203685 -8.5886732e-05 -395.26131 0 76100 -395.26131 -395.26131 -9.8709038e-07 2.6335738e-06 -3.3290379e-06 -2.265807e-06 -395.26131 0 76200 -395.26131 -395.26131 1.1999016e-08 2.0330037e-08 -7.3612049e-09 2.3028216e-08 -395.26131 0 76285 -395.26131 -395.26131 1.5610431e-10 -5.0688054e-09 2.1693497e-09 3.3677687e-09 -395.26131 0 Loop time of 0.894445 on 1 procs for 746 steps with 116 atoms 83.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.261299398 -395.261305593 -395.261305593 Force two-norm initial, final = 0.0474335 8.48174e-12 Force max component initial, final = 0.0372711 6.07905e-12 Final line search alpha, max atom move = 1 6.07905e-12 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77184 | 0.77184 | 0.77184 | 0.0 | 86.29 Neigh | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.11 Comm | 0.043829 | 0.043829 | 0.043829 | 0.0 | 4.90 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.02 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.09 Other | | 0.07687 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 76285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76285 -395.26443 -395.26443 -19.647265 -11.671944 -29.332106 -17.937746 -395.26443 0 76300 -395.26443 -395.26443 2.6164738 1.7953174 3.2088364 2.8452677 -395.26443 0 76400 -395.26443 -395.26443 -0.020693963 -0.0082932237 -0.015105488 -0.038683178 -395.26443 0 76500 -395.26443 -395.26443 -0.010188891 -0.012622757 -0.01135612 -0.0065877969 -395.26443 0 76588 -395.26443 -395.26443 -0.018628358 -0.015223533 -0.019233015 -0.021428526 -395.26443 0 Loop time of 0.301847 on 1 procs for 303 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.264425457 -395.264430685 -395.264430685 Force two-norm initial, final = 0.0439546 4.09662e-05 Force max component initial, final = 0.0351783 2.56989e-05 Final line search alpha, max atom move = 1 2.56989e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26785 | 0.26785 | 0.26785 | 0.0 | 88.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078778 | 0.0078778 | 0.0078778 | 0.0 | 2.61 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.02 Modify | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.10 Other | | 0.02574 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76588 -395.26719 -395.26719 -17.859887 -9.5640025 -27.665428 -16.350231 -395.26719 0 76600 -395.26719 -395.26719 1.0568341 1.1470228 1.0265866 0.99689277 -395.26719 0 76700 -395.26719 -395.26719 -0.16540993 -0.15395396 -0.17970905 -0.16256679 -395.26719 0 76800 -395.26719 -395.26719 -0.0014791388 -0.00083976335 -0.0064048064 0.0028071533 -395.26719 0 76900 -395.26719 -395.26719 1.9083227e-05 -0.00012266253 0.00015925499 2.0657216e-05 -395.26719 0 77000 -395.26719 -395.26719 -0.00011436793 -0.00013309554 -0.00011804393 -9.1964325e-05 -395.26719 0 77100 -395.26719 -395.26719 -9.2349519e-06 -5.915017e-06 -1.1734961e-05 -1.0054878e-05 -395.26719 0 77200 -395.26719 -395.26719 -7.5671597e-08 1.5730663e-08 -2.0096221e-07 -4.1783241e-08 -395.26719 0 77300 -395.26719 -395.26719 -5.4880808e-09 -6.9646799e-09 -1.0917083e-08 1.4175206e-09 -395.26719 0 77327 -395.26719 -395.26719 -5.1005371e-10 -3.1719404e-09 -1.1049975e-09 2.7467768e-09 -395.26719 0 Loop time of 0.915135 on 1 procs for 739 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.267188966 -395.267193397 -395.267193397 Force two-norm initial, final = 0.0405747 5.39211e-12 Force max component initial, final = 0.0331785 3.80391e-12 Final line search alpha, max atom move = 1 3.80391e-12 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81174 | 0.81174 | 0.81174 | 0.0 | 88.70 Neigh | 0.00080872 | 0.00080872 | 0.00080872 | 0.0 | 0.09 Comm | 0.019863 | 0.019863 | 0.019863 | 0.0 | 2.17 Output | 0.016347 | 0.016347 | 0.016347 | 0.0 | 1.79 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.09 Other | | 0.06559 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 77327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77327 -395.26959 -395.26959 -16.074653 -7.2124195 -26.101636 -14.909904 -395.26959 0 77400 -395.26959 -395.26959 -0.063920194 -0.050743633 -0.1007019 -0.040315049 -395.26959 0 77500 -395.26959 -395.26959 -0.22495785 -0.23727059 -0.24167439 -0.19592856 -395.26959 0 77600 -395.26959 -395.26959 -0.0017860097 0.00085009973 -0.0015338858 -0.0046742431 -395.26959 0 77700 -395.26959 -395.26959 3.5787956e-05 -0.00023749363 -0.0034180833 0.0037629408 -395.26959 0 77800 -395.26959 -395.26959 -0.00022682695 -0.00016158884 -0.00035039896 -0.00016849304 -395.26959 0 77900 -395.26959 -395.26959 -6.6281523e-09 -4.4833454e-07 2.9957567e-07 1.2887442e-07 -395.26959 0 77978 -395.26959 -395.26959 -3.6187594e-09 -5.4201425e-09 -5.3260152e-09 -1.1012033e-10 -395.26959 0 Loop time of 0.659327 on 1 procs for 651 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 = -395.269588889 -395.269592676 -395.269592676 Force two-norm initial, final = 0.0374073 1.79504e-11 Force max component initial, final = 0.0313023 6.49987e-12 Final line search alpha, max atom move = 1 6.49987e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58366 | 0.58366 | 0.58366 | 0.0 | 88.52 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.11 Comm | 0.017434 | 0.017434 | 0.017434 | 0.0 | 2.64 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.02 Modify | 0.00065279 | 0.00065279 | 0.00065279 | 0.0 | 0.10 Other | | 0.05675 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 77978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77978 -395.27162 -395.27162 -14.059153 -4.5983216 -24.41459 -13.164549 -395.27162 0 78000 -395.27163 -395.27163 0.23056172 0.55683597 -0.34149761 0.4763468 -395.27163 0 78100 -395.27163 -395.27163 0.11361633 -0.058279667 0.17602878 0.22309989 -395.27163 0 78200 -395.27163 -395.27163 -0.030334661 -0.034391105 -0.025795144 -0.030817735 -395.27163 0 78300 -395.27163 -395.27163 -0.027462863 -0.039364103 -0.014093687 -0.028930799 -395.27163 0 78400 -395.27163 -395.27163 -0.0021404064 -0.0031808059 0.026178518 -0.029418931 -395.27163 0 78500 -395.27163 -395.27163 -7.4935337e-05 -6.1176643e-05 -7.7896847e-05 -8.5732521e-05 -395.27163 0 78593 -395.27163 -395.27163 0.00018018874 0.00015747666 0.00024744668 0.00013564288 -395.27163 0 Loop time of 0.75024 on 1 procs for 615 steps with 116 atoms 81.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.271624616 -395.271627632 -395.271627632 Force two-norm initial, final = 0.0340096 3.88334e-07 Force max component initial, final = 0.0292784 2.96743e-07 Final line search alpha, max atom move = 1 2.96743e-07 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68135 | 0.68135 | 0.68135 | 0.0 | 90.82 Neigh | 0.00071716 | 0.00071716 | 0.00071716 | 0.0 | 0.10 Comm | 0.016144 | 0.016144 | 0.016144 | 0.0 | 2.15 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.02 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.08 Other | | 0.05131 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 78593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78593 -395.27329 -395.27329 -11.914875 -1.5853943 -22.811787 -11.347444 -395.27329 0 78600 -395.2733 -395.2733 -0.6528905 -0.87550842 -0.38930404 -0.69385904 -395.2733 0 78700 -395.2733 -395.2733 -0.13977587 0.038664052 -0.25472276 -0.20326891 -395.2733 0 78765 -395.2733 -395.2733 0.001323556 0.016926101 0.02006933 -0.033024764 -395.2733 0 Loop time of 0.172847 on 1 procs for 172 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 = -395.273294814 -395.273297282 -395.273297282 Force two-norm initial, final = 0.0308611 6.13162e-05 Force max component initial, final = 0.0273557 3.96025e-05 Final line search alpha, max atom move = 1 3.96025e-05 Iterations, force evaluations = 172 344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1525 | 0.1525 | 0.1525 | 0.0 | 88.23 Neigh | 0.001178 | 0.001178 | 0.001178 | 0.0 | 0.68 Comm | 0.00455 | 0.00455 | 0.00455 | 0.0 | 2.63 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.02 Modify | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.09 Other | | 0.01441 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15667 ave 15667 max 15667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15667 Ave neighs/atom = 135.06 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 : 78765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78765 -395.2746 -395.2746 -9.4430204 1.7219634 -21.00191 -9.0491147 -395.2746 0 78800 -395.2746 -395.2746 -1.3444535 -1.2854152 -1.3753938 -1.3725515 -395.2746 0 78900 -395.2746 -395.2746 -0.20949081 -0.017133689 -0.19853588 -0.41280287 -395.2746 0 79000 -395.2746 -395.2746 0.0075940737 0.012089207 -0.0012617926 0.011954806 -395.2746 0 79100 -395.2746 -395.2746 4.3079267e-06 -3.050803e-05 2.2730548e-05 2.0701262e-05 -395.2746 0 79200 -395.2746 -395.2746 -7.1360655e-08 1.6358206e-07 -4.4258338e-07 6.4919351e-08 -395.2746 0 79300 -395.2746 -395.2746 -1.1520505e-09 -9.5222706e-10 -2.554872e-09 5.0947447e-11 -395.2746 0 79363 -395.2746 -395.2746 -2.4020016e-09 -2.7458335e-09 -2.8471034e-09 -1.6130679e-09 -395.2746 0 Loop time of 0.696133 on 1 procs for 598 steps with 116 atoms 83.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.274598461 -395.274600285 -395.274600285 Force two-norm initial, final = 0.027686 5.19322e-12 Force max component initial, final = 0.0251848 3.41419e-12 Final line search alpha, max atom move = 1 3.41419e-12 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63109 | 0.63109 | 0.63109 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015472 | 0.015472 | 0.015472 | 0.0 | 2.22 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.02 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.08 Other | | 0.04888 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79363 -395.27553 -395.27553 -6.9535351 5.2561407 -19.345394 -6.7713518 -395.27553 0 79400 -395.27553 -395.27553 0.065460837 0.51225087 0.060121148 -0.37598951 -395.27553 0 79500 -395.27553 -395.27553 0.51088426 0.95641478 0.46061611 0.1156219 -395.27553 0 79600 -395.27553 -395.27553 0.041938369 0.062282919 0.064775777 -0.0012435884 -395.27553 0 79700 -395.27553 -395.27553 0.0089391093 0.016475212 0.018178857 -0.0078367414 -395.27553 0 79800 -395.27553 -395.27553 -0.011103247 -0.014000014 -0.014370536 -0.0049391907 -395.27553 0 79900 -395.27553 -395.27553 0.00020565563 -0.0080743915 0.0028174695 0.0058738889 -395.27553 0 80000 -395.27553 -395.27553 0.00014998218 0.002514805 7.5017744e-05 -0.0021398762 -395.27553 0 80100 -395.27553 -395.27553 0.0014236147 0.0015563566 0.0010979854 0.001616502 -395.27553 0 80200 -395.27553 -395.27553 0.00010453356 0.00015024973 1.7391883e-05 0.00014595908 -395.27553 0 80300 -395.27553 -395.27553 5.7951122e-07 6.3883234e-07 6.3575063e-07 4.6395069e-07 -395.27553 0 80400 -395.27553 -395.27553 8.1015718e-09 6.6163086e-09 -1.6672874e-08 3.4361281e-08 -395.27553 0 80477 -395.27553 -395.27553 -3.3007814e-09 -4.210893e-09 -3.1518865e-09 -2.5395646e-09 -395.27553 0 Loop time of 1.54291 on 1 procs for 1114 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.275533399 -395.275534721 -395.275534721 Force two-norm initial, final = 0.0255088 7.05512e-12 Force max component initial, final = 0.0231981 5.04936e-12 Final line search alpha, max atom move = 1 5.04936e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4112 | 1.4112 | 1.4112 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043253 | 0.043253 | 0.043253 | 0.0 | 2.80 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.01 Modify | 0.0010676 | 0.0010676 | 0.0010676 | 0.0 | 0.07 Other | | 0.08713 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80477 -395.2761 -395.2761 -4.2371088 9.0634259 -17.590949 -4.1838035 -395.2761 0 80500 -395.2761 -395.2761 2.4064483 2.0444406 3.2224361 1.9524682 -395.2761 0 80600 -395.2761 -395.2761 -0.050896759 0.088863618 -0.054245384 -0.18730851 -395.2761 0 80700 -395.2761 -395.2761 -0.0041780069 -0.013103911 -0.00032987206 0.00089976206 -395.2761 0 80800 -395.2761 -395.2761 -0.000813168 -0.0026348393 -0.0010793982 0.0012747336 -395.2761 0 80900 -395.2761 -395.2761 -5.7515048e-05 -0.00011797182 -4.1977405e-05 -1.259592e-05 -395.2761 0 81000 -395.2761 -395.2761 -4.8814553e-08 2.8849836e-06 -2.239097e-06 -7.9233027e-07 -395.2761 0 81100 -395.2761 -395.2761 2.2508219e-07 2.3492657e-07 2.8718201e-07 1.5313799e-07 -395.2761 0 81200 -395.2761 -395.2761 -1.2911342e-09 -6.846318e-09 -4.3815852e-09 7.3545006e-09 -395.2761 0 81255 -395.2761 -395.2761 6.758561e-09 8.1139493e-09 4.6356992e-09 7.5260345e-09 -395.2761 0 Loop time of 1.46699 on 1 procs for 778 steps with 116 atoms 51.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.276096992 -395.276098002 -395.276098002 Force two-norm initial, final = 0.0243442 1.60937e-11 Force max component initial, final = 0.021094 9.72949e-12 Final line search alpha, max atom move = 1 9.72949e-12 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3187 | 1.3187 | 1.3187 | 0.0 | 89.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030666 | 0.030666 | 0.030666 | 0.0 | 2.09 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.05 Other | | 0.1167 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81255 -395.27629 -395.27629 -1.364983 13.194361 -15.955811 -1.3334988 -395.27629 0 81300 -395.27629 -395.27629 -0.89769649 -0.72606971 -0.72592788 -1.2410919 -395.27629 0 81400 -395.27629 -395.27629 0.088362312 0.054615563 -0.043743506 0.25421488 -395.27629 0 81500 -395.27629 -395.27629 -0.0741881 -0.073114344 -0.078293678 -0.071156279 -395.27629 0 81600 -395.27629 -395.27629 -0.020890014 -0.10249409 0.017348984 0.022475062 -395.27629 0 81700 -395.27629 -395.27629 -0.012786526 -0.0045231277 -0.027114323 -0.0067221272 -395.27629 0 81800 -395.27629 -395.27629 -0.0073552808 -0.0051825676 -0.0053167524 -0.011566522 -395.27629 0 81853 -395.27629 -395.27629 0.0099924627 0.016123656 0.0058062215 0.0080475102 -395.27629 0 Loop time of 0.547473 on 1 procs for 598 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 = -395.276285775 -395.276286725 -395.276286725 Force two-norm initial, final = 0.0249473 2.36123e-05 Force max component initial, final = 0.0191331 1.93339e-05 Final line search alpha, max atom move = 1 1.93339e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4888 | 0.4888 | 0.4888 | 0.0 | 89.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01426 | 0.01426 | 0.01426 | 0.0 | 2.60 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00059867 | 0.00059867 | 0.00059867 | 0.0 | 0.11 Other | | 0.0437 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81853 -395.27606 -395.27606 1.5428915 -10.508489 13.343616 1.793548 -395.27606 0 81900 -395.27606 -395.27606 0.18524606 0.19999887 -0.40742756 0.76316687 -395.27606 0 82000 -395.27606 -395.27606 -0.11389061 -0.068851934 -0.023345834 -0.24947406 -395.27606 0 82100 -395.27606 -395.27606 -0.038861677 -0.094076338 -0.02444353 0.001934838 -395.27606 0 82200 -395.27606 -395.27606 0.002252029 -0.0071339451 -0.021047246 0.034937278 -395.27606 0 82300 -395.27606 -395.27606 0.00045418161 -4.5184533e-05 0.0018257539 -0.00041802459 -395.27606 0 82400 -395.27606 -395.27606 0.00025702344 0.00026154772 0.00023451237 0.00027501023 -395.27606 0 82500 -395.27606 -395.27606 0.00012163228 0.00055820129 -0.00035995881 0.00016665436 -395.27606 0 82600 -395.27606 -395.27606 2.8355383e-06 3.6308375e-06 4.6216656e-06 2.5411193e-07 -395.27606 0 82696 -395.27606 -395.27606 -1.7769524e-08 4.0456171e-09 -2.0196283e-08 -3.7157905e-08 -395.27606 0 Loop time of 0.925877 on 1 procs for 843 steps with 116 atoms 86.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.27605906 -395.276060314 -395.276060314 Force two-norm initial, final = 0.0206224 5.42671e-11 Force max component initial, final = 0.0160007 4.45571e-11 Final line search alpha, max atom move = 1 4.45571e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83877 | 0.83877 | 0.83877 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020807 | 0.020807 | 0.020807 | 0.0 | 2.25 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.09 Other | | 0.06527 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82696 -395.27537 -395.27537 5.1754864 -5.8573643 15.38329 6.000534 -395.27537 0 82700 -395.27537 -395.27537 -0.98797907 -6.4682861 3.2749163 0.22943264 -395.27537 0 82800 -395.27537 -395.27537 -0.098036177 -0.20977713 -0.049226679 -0.035104726 -395.27537 0 82900 -395.27537 -395.27537 -0.012715877 -0.019741727 -0.015629234 -0.0027766706 -395.27537 0 82978 -395.27537 -395.27537 -0.0043108234 0.0099321819 0.011911881 -0.034776533 -395.27537 0 Loop time of 0.255706 on 1 procs for 282 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 = -395.275371978 -395.275373442 -395.275373442 Force two-norm initial, final = 0.0211909 4.60975e-05 Force max component initial, final = 0.0184466 4.17017e-05 Final line search alpha, max atom move = 1 4.17017e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22832 | 0.22832 | 0.22832 | 0.0 | 89.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066268 | 0.0066268 | 0.0066268 | 0.0 | 2.59 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.02 Modify | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.10 Other | | 0.02044 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82978 -395.27423 -395.27423 8.6996242 -1.3540506 17.409528 10.043396 -395.27423 0 83000 -395.27423 -395.27423 0.4530791 -0.37779734 0.37619698 1.3608377 -395.27423 0 83100 -395.27423 -395.27423 0.78330193 1.9038756 -0.0033372212 0.44936742 -395.27423 0 83200 -395.27423 -395.27423 -0.14063469 -0.13058056 -0.14672422 -0.1445993 -395.27423 0 83300 -395.27423 -395.27423 -0.015954202 -0.032925323 -0.01963821 0.0047009269 -395.27423 0 83336 -395.27423 -395.27423 -0.055642299 -0.066588283 -0.043208458 -0.057130155 -395.27423 0 Loop time of 0.320867 on 1 procs for 358 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.274227478 -395.27422961 -395.27422961 Force two-norm initial, final = 0.0244036 0.000119943 Force max component initial, final = 0.0208765 7.98507e-05 Final line search alpha, max atom move = 1 7.98507e-05 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28616 | 0.28616 | 0.28616 | 0.0 | 89.18 Neigh | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.29 Comm | 0.0082636 | 0.0082636 | 0.0082636 | 0.0 | 2.58 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.02 Modify | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.10 Other | | 0.02511 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 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 : 83336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83336 -395.27263 -395.27263 11.68575 2.5470894 19.267251 13.24291 -395.27263 0 83400 -395.27263 -395.27263 0.60422935 0.57981656 0.78886834 0.44400315 -395.27263 0 83500 -395.27263 -395.27263 0.078849692 0.096316 0.033383946 0.10684913 -395.27263 0 83600 -395.27263 -395.27263 0.031795826 0.030445482 0.030624335 0.034317661 -395.27263 0 83700 -395.27263 -395.27263 -0.0015836273 -0.0034938229 0.0023496703 -0.0036067293 -395.27263 0 83800 -395.27263 -395.27263 0.00017419179 -0.00026265144 0.0005096449 0.00027558192 -395.27263 0 83900 -395.27263 -395.27263 5.3163458e-07 3.2256692e-06 1.4553654e-06 -3.0861309e-06 -395.27263 0 84000 -395.27263 -395.27263 1.3783802e-07 2.2786015e-06 1.8262832e-07 -2.0477158e-06 -395.27263 0 84100 -395.27263 -395.27263 -4.0027094e-09 -6.0046576e-09 -2.6331927e-08 2.0328456e-08 -395.27263 0 84173 -395.27263 -395.27263 9.9209702e-10 2.223172e-09 1.1193975e-09 -3.6627848e-10 -395.27263 0 Loop time of 0.795093 on 1 procs for 837 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 = -395.272628567 -395.272631398 -395.272631398 Force two-norm initial, final = 0.0285025 5.62622e-12 Force max component initial, final = 0.0231044 2.666e-12 Final line search alpha, max atom move = 1 2.666e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7103 | 0.7103 | 0.7103 | 0.0 | 89.34 Neigh | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.09 Comm | 0.019821 | 0.019821 | 0.019821 | 0.0 | 2.49 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.02 Modify | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.10 Other | | 0.06334 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15674 ave 15674 max 15674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15674 Ave neighs/atom = 135.121 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 : 84173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84173 -395.27058 -395.27058 14.752372 6.3715347 21.306858 16.578724 -395.27058 0 84200 -395.27058 -395.27058 -0.56439054 0.52033077 -1.6475816 -0.56592081 -395.27058 0 84300 -395.27058 -395.27058 -0.1269863 -0.015654072 0.046090206 -0.41139503 -395.27058 0 84400 -395.27058 -395.27058 -0.1408235 -0.062544342 -0.24063839 -0.11928775 -395.27058 0 84500 -395.27058 -395.27058 -0.039153912 -0.023878607 -0.019295463 -0.074287667 -395.27058 0 84600 -395.27058 -395.27058 0.00051586278 0.0026878462 0.00044661792 -0.0015868758 -395.27058 0 84700 -395.27058 -395.27058 0.00019979962 5.5401993e-05 0.00036272734 0.00018126952 -395.27058 0 84800 -395.27058 -395.27058 1.7723727e-05 1.7576312e-05 1.7093813e-05 1.8501057e-05 -395.27058 0 84830 -395.27058 -395.27058 5.6701158e-06 1.0536904e-05 7.3127469e-06 -8.3930353e-07 -395.27058 0 Loop time of 0.613611 on 1 procs for 657 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 = -395.270577178 -395.270580987 -395.270580987 Force two-norm initial, final = 0.0336205 2.0615e-08 Force max component initial, final = 0.0255506 1.26359e-08 Final line search alpha, max atom move = 1 1.26359e-08 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54716 | 0.54716 | 0.54716 | 0.0 | 89.17 Neigh | 0.00072098 | 0.00072098 | 0.00072098 | 0.0 | 0.12 Comm | 0.015867 | 0.015867 | 0.015867 | 0.0 | 2.59 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.02 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.10 Other | | 0.0491 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15675 ave 15675 max 15675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15675 Ave neighs/atom = 135.129 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84830 -395.26807 -395.26807 17.642893 9.758648 23.34924 19.820792 -395.26807 0 84900 -395.26808 -395.26808 -1.6086669 -1.2429258 -0.904708 -2.6783669 -395.26808 0 85000 -395.26808 -395.26808 0.014395732 -0.076268689 -0.012090063 0.13154595 -395.26808 0 85100 -395.26808 -395.26808 -0.02272467 -0.011195699 -0.023072737 -0.033905572 -395.26808 0 85200 -395.26808 -395.26808 0.010606682 0.005415625 0.020698919 0.0057055006 -395.26808 0 85234 -395.26808 -395.26808 0.0041213995 0.011456486 0.0046463461 -0.0037386337 -395.26808 0 Loop time of 0.374776 on 1 procs for 404 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 = -395.268074763 -395.268079654 -395.268079654 Force two-norm initial, final = 0.0389653 1.72795e-05 Force max component initial, final = 0.0280004 1.3739e-05 Final line search alpha, max atom move = 1 1.3739e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33325 | 0.33325 | 0.33325 | 0.0 | 88.92 Neigh | 0.0014441 | 0.0014441 | 0.0014441 | 0.0 | 0.39 Comm | 0.0096223 | 0.0096223 | 0.0096223 | 0.0 | 2.57 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.02 Modify | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.10 Other | | 0.03 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85234 -395.26512 -395.26512 20.046842 12.662586 25.217122 22.260817 -395.26512 0 85300 -395.26513 -395.26513 0.3624663 0.15583547 0.72936979 0.20219363 -395.26513 0 85400 -395.26513 -395.26513 -0.52495613 -0.74413611 -0.5535147 -0.27721757 -395.26513 0 85500 -395.26513 -395.26513 0.29338427 0.32819021 0.31341351 0.23854908 -395.26513 0 85600 -395.26513 -395.26513 -0.018599318 -0.0073243102 -0.020073185 -0.028400458 -395.26513 0 85639 -395.26513 -395.26513 0.0028580924 0.0059435021 -0.0048898397 0.007520615 -395.26513 0 Loop time of 0.379005 on 1 procs for 405 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 = -395.265122037 -395.265128037 -395.265128037 Force two-norm initial, final = 0.0435536 1.58463e-05 Force max component initial, final = 0.0302411 9.01907e-06 Final line search alpha, max atom move = 1 9.01907e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33624 | 0.33624 | 0.33624 | 0.0 | 88.72 Neigh | 0.002423 | 0.002423 | 0.002423 | 0.0 | 0.64 Comm | 0.0098753 | 0.0098753 | 0.0098753 | 0.0 | 2.61 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.10 Other | | 0.03 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 85639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85639 -395.26172 -395.26172 22.30015 15.192884 27.062058 24.645508 -395.26172 0 85700 -395.26173 -395.26173 -0.24480747 1.310633 -0.79845871 -1.2465967 -395.26173 0 85800 -395.26173 -395.26173 -0.22266085 0.10411246 -0.38463414 -0.38746088 -395.26173 0 85900 -395.26173 -395.26173 -0.019115739 -0.029491688 -0.014635069 -0.013220461 -395.26173 0 86000 -395.26173 -395.26173 -0.00023223066 0.00029962898 -0.00020436567 -0.00079195529 -395.26173 0 86029 -395.26173 -395.26173 0.00097988467 -0.0016323068 -0.0017974804 0.0063694413 -395.26173 0 Loop time of 0.454102 on 1 procs for 390 steps with 116 atoms 77.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.261719177 -395.261726225 -395.261726225 Force two-norm initial, final = 0.0480199 8.4949e-06 Force max component initial, final = 0.0324545 7.63875e-06 Final line search alpha, max atom move = 1 7.63875e-06 Iterations, force evaluations = 390 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41417 | 0.41417 | 0.41417 | 0.0 | 91.21 Neigh | 0.0028734 | 0.0028734 | 0.0028734 | 0.0 | 0.63 Comm | 0.0089593 | 0.0089593 | 0.0089593 | 0.0 | 1.97 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.02 Modify | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.08 Other | | 0.02766 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 86029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86029 -395.25787 -395.25787 24.391042 17.349082 28.965628 26.858417 -395.25787 0 86100 -395.25787 -395.25787 -0.17202983 -0.087093804 -0.34533533 -0.083660349 -395.25787 0 86200 -395.25787 -395.25787 -0.043935755 0.064757076 -0.39466028 0.19809594 -395.25787 0 86300 -395.25787 -395.25787 -0.011086115 -0.0097764584 -0.01650201 -0.0069798758 -395.25787 0 86400 -395.25787 -395.25787 -4.8062855e-05 4.1653417e-05 7.0190377e-06 -0.00019286102 -395.25787 0 86500 -395.25787 -395.25787 -1.7274758e-06 -3.1808698e-07 1.555103e-05 -2.041537e-05 -395.25787 0 86600 -395.25787 -395.25787 3.4141902e-08 -2.8892979e-08 2.0204869e-07 -7.0730005e-08 -395.25787 0 86700 -395.25787 -395.25787 -2.1891181e-09 -3.4254878e-09 -5.0232558e-09 1.8813893e-09 -395.25787 0 86800 -395.25787 -395.25787 2.560733e-10 8.0559671e-10 9.7854109e-11 -1.3523093e-10 -395.25787 0 86825 -395.25787 -395.25787 -3.5001542e-09 3.4327417e-10 -3.0281093e-09 -7.8156276e-09 -395.25787 0 Loop time of 1.16825 on 1 procs for 796 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.257866104 -395.257874326 -395.257874326 Force two-norm initial, final = 0.0522733 1.0178e-11 Force max component initial, final = 0.0347384 9.37344e-12 Final line search alpha, max atom move = 1 9.37344e-12 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0245 | 1.0245 | 1.0245 | 0.0 | 87.70 Neigh | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.15 Comm | 0.035035 | 0.035035 | 0.035035 | 0.0 | 3.00 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.01 Modify | 0.00086737 | 0.00086737 | 0.00086737 | 0.0 | 0.07 Other | | 0.1059 | | | 9.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86825 -395.25356 -395.25356 26.281254 19.289435 30.769921 28.784407 -395.25356 0 86900 -395.25357 -395.25357 -0.30290785 0.39241767 0.31957095 -1.6207122 -395.25357 0 87000 -395.25357 -395.25357 -0.19448278 -0.0056542236 0.044652758 -0.62244687 -395.25357 0 87100 -395.25357 -395.25357 -0.01323193 -0.045522952 0.019105728 -0.013278568 -395.25357 0 87200 -395.25357 -395.25357 -0.0031350199 -0.031850966 0.018506336 0.0039395703 -395.25357 0 87300 -395.25357 -395.25357 3.6096834e-06 3.5084128e-05 6.9653141e-05 -9.3908219e-05 -395.25357 0 87400 -395.25357 -395.25357 -2.5317293e-06 -3.278339e-06 -3.2023282e-06 -1.1145207e-06 -395.25357 0 87500 -395.25357 -395.25357 3.7591914e-09 -7.3904044e-09 2.6872091e-08 -8.2041128e-09 -395.25357 0 87600 -395.25357 -395.25357 3.0730343e-08 2.4631917e-08 2.3003827e-08 4.4555286e-08 -395.25357 0 87656 -395.25357 -395.25357 1.7447511e-09 -6.0720965e-11 3.164168e-09 2.1308062e-09 -395.25357 0 Loop time of 0.904961 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 = -395.253563314 -395.253572594 -395.253572594 Force two-norm initial, final = 0.0561404 5.75428e-12 Force max component initial, final = 0.0369035 3.79496e-12 Final line search alpha, max atom move = 1 3.79496e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80012 | 0.80012 | 0.80012 | 0.0 | 88.42 Neigh | 0.0021617 | 0.0021617 | 0.0021617 | 0.0 | 0.24 Comm | 0.023685 | 0.023685 | 0.023685 | 0.0 | 2.62 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.02 Modify | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.11 Other | | 0.07784 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87656 -395.24881 -395.24881 28.074798 20.906242 32.658647 30.659505 -395.24881 0 87700 -395.24882 -395.24882 0.27122441 0.16525076 0.18368909 0.46473337 -395.24882 0 87800 -395.24882 -395.24882 -0.016986194 -0.0071421846 -0.034765759 -0.0090506389 -395.24882 0 87900 -395.24882 -395.24882 -0.041875202 -0.0034753109 -0.10985563 -0.01229466 -395.24882 0 88000 -395.24882 -395.24882 -0.033983789 0.0027982261 -0.036623265 -0.06812633 -395.24882 0 88100 -395.24882 -395.24882 -0.0069004655 -0.0030397381 -0.017472505 -0.00018915312 -395.24882 0 88200 -395.24882 -395.24882 -0.0028430306 -0.00058392257 -0.0042159164 -0.0037292528 -395.24882 0 88300 -395.24882 -395.24882 -0.00067208036 0.00049009847 -0.0009448292 -0.0015615104 -395.24882 0 88400 -395.24882 -395.24882 -2.0213018e-05 -0.0003357913 0.00029690295 -2.1750708e-05 -395.24882 0 88451 -395.24882 -395.24882 6.5747024e-07 5.9603243e-07 7.5878548e-07 6.1759282e-07 -395.24882 0 Loop time of 0.918445 on 1 procs for 795 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 = -395.248812022 -395.248822519 -395.248822519 Force two-norm initial, final = 0.0598887 3.04375e-09 Force max component initial, final = 0.0391701 9.10087e-10 Final line search alpha, max atom move = 1 9.10087e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81341 | 0.81341 | 0.81341 | 0.0 | 88.56 Neigh | 0.0032043 | 0.0032043 | 0.0032043 | 0.0 | 0.35 Comm | 0.023413 | 0.023413 | 0.023413 | 0.0 | 2.55 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.02 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.10 Other | | 0.07734 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 88451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88451 -395.24361 -395.24361 30.054369 22.562898 34.638439 32.961768 -395.24361 0 88500 -395.24363 -395.24363 -0.1085278 0.88038751 -1.2253457 0.019374816 -395.24363 0 88600 -395.24363 -395.24363 0.11854551 0.1189351 -0.21128313 0.44798455 -395.24363 0 88700 -395.24363 -395.24363 0.023110798 0.089084568 0.21239854 -0.23215071 -395.24363 0 88800 -395.24363 -395.24363 -0.023562166 0.0022269082 0.015535479 -0.088448886 -395.24363 0 88900 -395.24363 -395.24363 0.0056398916 0.015522506 0.013905715 -0.012508546 -395.24363 0 89000 -395.24363 -395.24363 -0.0082165622 -0.0093255352 -0.0080747304 -0.007249421 -395.24363 0 89100 -395.24363 -395.24363 -0.00040076121 0.00048569344 0.0027124751 -0.0044004522 -395.24363 0 89200 -395.24363 -395.24363 -0.00078147367 -0.00089393903 -0.0010134233 -0.00043705868 -395.24363 0 89230 -395.24363 -395.24363 -0.00012301886 -0.0036485164 0.0012292108 0.002050249 -395.24363 0 Loop time of 1.05211 on 1 procs for 779 steps with 116 atoms 84.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.243614842 -395.243626775 -395.243626775 Force two-norm initial, final = 0.0640723 5.25719e-06 Force max component initial, final = 0.0415462 4.37629e-06 Final line search alpha, max atom move = 1 4.37629e-06 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93365 | 0.93365 | 0.93365 | 0.0 | 88.74 Neigh | 0.005132 | 0.005132 | 0.005132 | 0.0 | 0.49 Comm | 0.035618 | 0.035618 | 0.035618 | 0.0 | 3.39 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.02 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.09 Other | | 0.07659 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 89230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89230 -395.23798 -395.23798 31.617969 23.928505 36.445677 34.479725 -395.23798 0 89300 -395.23799 -395.23799 -0.86432625 -0.39154158 -1.2223155 -0.97912164 -395.23799 0 89400 -395.23799 -395.23799 -0.19132965 0.076485262 -0.38834847 -0.26212575 -395.23799 0 89500 -395.23799 -395.23799 -0.0989431 -0.15836264 -0.15706276 0.018596099 -395.23799 0 89600 -395.23799 -395.23799 0.086171573 0.18773441 0.097968321 -0.027188012 -395.23799 0 89700 -395.23799 -395.23799 0.048056875 0.073799572 0.095355584 -0.02498453 -395.23799 0 89800 -395.23799 -395.23799 0.017279634 0.014491683 0.010485899 0.026861319 -395.23799 0 89845 -395.23799 -395.23799 -0.0064613521 -0.0058512683 0.012865071 -0.026397859 -395.23799 0 Loop time of 1.2509 on 1 procs for 615 steps with 116 atoms 48.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.237977137 -395.237990258 -395.237990258 Force two-norm initial, final = 0.0673614 3.91608e-05 Force max component initial, final = 0.0437156 3.16643e-05 Final line search alpha, max atom move = 1 3.16643e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1067 | 1.1067 | 1.1067 | 0.0 | 88.47 Neigh | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.15 Comm | 0.06654 | 0.06654 | 0.06654 | 0.0 | 5.32 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00066233 | 0.00066233 | 0.00066233 | 0.0 | 0.05 Other | | 0.07499 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89845 -395.23191 -395.23191 33.428672 25.371452 38.456565 36.457997 -395.23191 0 89900 -395.23192 -395.23192 -1.0314512 -1.8610011 0.039975877 -1.2733284 -395.23192 0 90000 -395.23192 -395.23192 0.13828496 0.099278437 0.13695456 0.1786219 -395.23192 0 90100 -395.23192 -395.23192 0.010513357 0.029981644 0.011232881 -0.0096744539 -395.23192 0 90200 -395.23192 -395.23192 0.0070093429 0.0071865432 0.006825386 0.0070160995 -395.23192 0 90300 -395.23192 -395.23192 1.585792e-06 -8.6582757e-05 7.266056e-05 1.8679573e-05 -395.23192 0 90400 -395.23192 -395.23192 9.3599141e-07 1.0542527e-06 9.3222209e-07 8.2149946e-07 -395.23192 0 90500 -395.23192 -395.23192 -2.050718e-09 4.0443722e-09 -9.4887011e-09 -7.0782504e-10 -395.23192 0 90515 -395.23192 -395.23192 -1.1148192e-09 -3.7048176e-10 -2.1055264e-09 -8.6844938e-10 -395.23192 0 Loop time of 1.3883 on 1 procs for 670 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.231905631 -395.231920708 -395.231920708 Force two-norm initial, final = 0.0712185 4.34704e-12 Force max component initial, final = 0.0461295 2.52568e-12 Final line search alpha, max atom move = 1 2.52568e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2097 | 1.2097 | 1.2097 | 0.0 | 87.14 Neigh | 0.016838 | 0.016838 | 0.016838 | 0.0 | 1.21 Comm | 0.017884 | 0.017884 | 0.017884 | 0.0 | 1.29 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.05 Other | | 0.143 | | | 10.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 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 : 90515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90515 -395.22541 -395.22541 35.362351 26.88002 40.483109 38.723923 -395.22541 0 90600 -395.22543 -395.22543 -0.478766 0.22481009 -0.12446379 -1.5366443 -395.22543 0 90700 -395.22543 -395.22543 -0.45946954 -0.76683602 -0.47943113 -0.13214147 -395.22543 0 90800 -395.22543 -395.22543 -0.20436427 -0.069034441 -0.5408069 -0.0032514588 -395.22543 0 90900 -395.22543 -395.22543 0.03959411 -0.49406142 0.27114691 0.34169684 -395.22543 0 91000 -395.22543 -395.22543 2.3808068e-05 0.0036747998 -0.00040391705 -0.0031994586 -395.22543 0 91078 -395.22543 -395.22543 -0.00012112154 0.00041835991 0.001555054 -0.0023367785 -395.22543 0 Loop time of 0.573666 on 1 procs for 563 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 = -395.225412329 -395.225429414 -395.225429414 Force two-norm initial, final = 0.0753511 3.42976e-06 Force max component initial, final = 0.0485625 2.80321e-06 Final line search alpha, max atom move = 1 2.80321e-06 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50846 | 0.50846 | 0.50846 | 0.0 | 88.63 Neigh | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.25 Comm | 0.014877 | 0.014877 | 0.014877 | 0.0 | 2.59 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.02 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.10 Other | | 0.04822 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3642 ave 3642 max 3642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15691 ave 15691 max 15691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15691 Ave neighs/atom = 135.267 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91078 -395.21851 -395.21851 37.276776 28.454113 42.303797 41.072419 -395.21851 0 91100 -395.21853 -395.21853 3.239882 2.490474 4.2391205 2.9900513 -395.21853 0 91200 -395.21853 -395.21853 -0.091051336 0.029916054 -0.15668591 -0.14638415 -395.21853 0 91300 -395.21853 -395.21853 -0.061000185 0.0060445223 -0.046043431 -0.14300165 -395.21853 0 91400 -395.21853 -395.21853 -0.066521635 -0.0328583 -0.049715114 -0.11699149 -395.21853 0 91500 -395.21853 -395.21853 -0.016882415 -0.019833435 -0.015148986 -0.015664824 -395.21853 0 91600 -395.21853 -395.21853 -0.0017751227 0.00045721034 0.00030865153 -0.0060912298 -395.21853 0 91700 -395.21853 -395.21853 -0.00011728841 -0.00014181453 -0.00032983598 0.00011978529 -395.21853 0 91800 -395.21853 -395.21853 -1.5835534e-05 0.00063842664 -0.00054231378 -0.00014361947 -395.21853 0 91900 -395.21853 -395.21853 -4.1518096e-10 -1.2322601e-09 -2.0789989e-09 2.0657161e-09 -395.21853 0 91978 -395.21853 -395.21853 -9.5314766e-09 -1.3458567e-08 -2.4089321e-09 -1.2726931e-08 -395.21853 0 Loop time of 0.889433 on 1 procs for 900 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 = -395.218513381 -395.218532922 -395.218532922 Force two-norm initial, final = 0.0794316 2.50759e-11 Force max component initial, final = 0.0507489 1.6146e-11 Final line search alpha, max atom move = 1 1.6146e-11 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78844 | 0.78844 | 0.78844 | 0.0 | 88.65 Neigh | 0.0021636 | 0.0021636 | 0.0021636 | 0.0 | 0.24 Comm | 0.023002 | 0.023002 | 0.023002 | 0.0 | 2.59 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.0031414 | 0.0031414 | 0.0031414 | 0.0 | 0.35 Other | | 0.07249 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15683 ave 15683 max 15683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15683 Ave neighs/atom = 135.198 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 : 91978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91978 -395.21123 -395.21123 39.15499 29.870371 43.991155 43.603445 -395.21123 0 92000 -395.21125 -395.21125 -3.834805 -11.663853 6.3478082 -6.1883705 -395.21125 0 92100 -395.21125 -395.21125 0.67208127 0.47394393 0.35487521 1.1874247 -395.21125 0 92200 -395.21125 -395.21125 0.16825899 0.26359364 0.28634537 -0.045162035 -395.21125 0 92300 -395.21125 -395.21125 0.14472268 0.34064647 0.15520708 -0.0616855 -395.21125 0 92400 -395.21125 -395.21125 0.0040651024 0.0076054895 -0.0019131099 0.0065029274 -395.21125 0 92500 -395.21125 -395.21125 0.0021543532 -0.0020821952 0.0024351607 0.006110094 -395.21125 0 92600 -395.21125 -395.21125 -0.00060266306 -0.00069844225 -5.7262152e-05 -0.0010522848 -395.21125 0 92700 -395.21125 -395.21125 -5.0261958e-08 -1.2345119e-06 1.2711206e-06 -1.8739458e-07 -395.21125 0 92738 -395.21125 -395.21125 -2.6331487e-07 -2.4665081e-07 -3.0953611e-07 -2.3375768e-07 -395.21125 0 Loop time of 0.853778 on 1 procs for 760 steps with 116 atoms 90.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.211231782 -395.211254176 -395.211254176 Force two-norm initial, final = 0.0834822 1.23031e-09 Force max component initial, final = 0.0527757 3.75055e-10 Final line search alpha, max atom move = 1 3.75055e-10 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76623 | 0.76623 | 0.76623 | 0.0 | 89.75 Neigh | 0.0028627 | 0.0028627 | 0.0028627 | 0.0 | 0.34 Comm | 0.020227 | 0.020227 | 0.020227 | 0.0 | 2.37 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.02 Modify | 0.00088 | 0.00088 | 0.00088 | 0.0 | 0.10 Other | | 0.06339 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 92738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92738 -395.2036 -395.2036 41.110735 31.381093 45.53941 46.411701 -395.2036 0 92800 -395.20362 -395.20362 0.84196787 0.58202701 1.4891847 0.45469195 -395.20362 0 92900 -395.20362 -395.20362 0.080942386 0.067334463 0.10828866 0.067204036 -395.20362 0 93000 -395.20362 -395.20362 0.024772944 0.10208227 -0.034939944 0.0071765023 -395.20362 0 93100 -395.20362 -395.20362 0.010553089 0.11676718 -0.048545332 -0.03656258 -395.20362 0 93200 -395.20362 -395.20362 0.030437385 0.022918823 0.043573958 0.024819374 -395.20362 0 93300 -395.20362 -395.20362 0.0098393835 0.018280904 0.014991081 -0.0037538347 -395.20362 0 93400 -395.20362 -395.20362 0.0009119805 0.0007502301 0.0010518832 0.00093382818 -395.20362 0 93500 -395.20362 -395.20362 -0.00011787927 -0.00016184924 -4.018893e-05 -0.00015159965 -395.20362 0 93600 -395.20362 -395.20362 -1.9118275e-06 -2.8656916e-06 -2.3089016e-06 -5.608895e-07 -395.20362 0 93700 -395.20362 -395.20362 -2.2383532e-08 -3.5393008e-08 -2.0103317e-08 -1.1654272e-08 -395.20362 0 93754 -395.20362 -395.20362 5.4390508e-09 4.2831619e-09 6.7928029e-09 5.2411875e-09 -395.20362 0 Loop time of 1.04065 on 1 procs for 1016 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 = -395.203596911 -395.203622884 -395.203622884 Force two-norm initial, final = 0.0877162 1.16588e-11 Force max component initial, final = 0.0556824 8.1499e-12 Final line search alpha, max atom move = 1 8.1499e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91427 | 0.91427 | 0.91427 | 0.0 | 87.86 Neigh | 0.0040541 | 0.0040541 | 0.0040541 | 0.0 | 0.39 Comm | 0.027428 | 0.027428 | 0.027428 | 0.0 | 2.64 Output | 0.00021148 | 0.00021148 | 0.00021148 | 0.0 | 0.02 Modify | 0.0010409 | 0.0010409 | 0.0010409 | 0.0 | 0.10 Other | | 0.09364 | | | 9.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 93754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93754 -395.19565 -395.19565 42.884651 32.856124 46.677862 49.119968 -395.19565 0 93800 -395.19568 -395.19568 -1.8054017 -0.081060537 -2.9044596 -2.4306849 -395.19568 0 93900 -395.19568 -395.19568 0.053275077 0.29400608 -0.015898881 -0.11828197 -395.19568 0 94000 -395.19568 -395.19568 -0.018592681 0.022904647 -0.059566648 -0.019116041 -395.19568 0 94100 -395.19568 -395.19568 0.018790597 0.0090108019 0.039755353 0.0076056353 -395.19568 0 94200 -395.19568 -395.19568 -7.8014392e-06 -2.4757731e-05 2.604835e-05 -2.4694936e-05 -395.19568 0 94300 -395.19568 -395.19568 1.6585332e-07 1.5793551e-06 -5.697023e-07 -5.1209289e-07 -395.19568 0 94400 -395.19568 -395.19568 9.9972641e-09 8.2845798e-09 1.990229e-08 1.8049225e-09 -395.19568 0 94500 -395.19568 -395.19568 -2.6544229e-11 6.8537643e-10 3.5907462e-10 -1.1240837e-09 -395.19568 0 94578 -395.19568 -395.19568 -8.2748186e-10 -7.8076667e-10 -6.6469334e-10 -1.0369856e-09 -395.19568 0 Loop time of 0.872792 on 1 procs for 824 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 = -395.195646369 -395.1956764 -395.1956764 Force two-norm initial, final = 0.0915624 2.36288e-12 Force max component initial, final = 0.0589348 1.24423e-12 Final line search alpha, max atom move = 1 1.24423e-12 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77715 | 0.77715 | 0.77715 | 0.0 | 89.04 Neigh | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.25 Comm | 0.022088 | 0.022088 | 0.022088 | 0.0 | 2.53 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.02 Modify | 0.00088048 | 0.00088048 | 0.00088048 | 0.0 | 0.10 Other | | 0.07036 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 94578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94578 -395.18743 -395.18743 44.552185 34.227871 47.469664 51.959019 -395.18743 0 94600 -395.18746 -395.18746 -1.325917 2.0147075 -2.3968356 -3.5956229 -395.18746 0 94700 -395.18746 -395.18746 0.33465761 0.39115628 0.48258233 0.13023422 -395.18746 0 94800 -395.18746 -395.18746 -0.029317018 0.23441563 -0.23788646 -0.084480219 -395.18746 0 94900 -395.18746 -395.18746 0.045341713 -0.053164876 -0.11560821 0.30479823 -395.18746 0 95000 -395.18746 -395.18746 0.012141792 0.014328006 0.021739582 0.00035778845 -395.18746 0 95100 -395.18746 -395.18746 0.031929574 0.033430967 0.025374289 0.036983464 -395.18746 0 95200 -395.18746 -395.18746 0.0064832416 0.012526564 -0.0090833048 0.016006466 -395.18746 0 95300 -395.18746 -395.18746 0.014266256 0.010270019 0.0093350859 0.023193663 -395.18746 0 95400 -395.18746 -395.18746 1.8632545e-05 2.2870977e-05 -7.6661464e-06 4.0692805e-05 -395.18746 0 95470 -395.18746 -395.18746 4.219122e-07 -9.1833021e-06 -1.5098608e-05 2.5547647e-05 -395.18746 0 Loop time of 0.886147 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.187426074 -395.187460672 -395.187460672 Force two-norm initial, final = 0.0952393 3.91474e-08 Force max component initial, final = 0.0623447 3.0655e-08 Final line search alpha, max atom move = 1 3.0655e-08 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78165 | 0.78165 | 0.78165 | 0.0 | 88.21 Neigh | 0.00792 | 0.00792 | 0.00792 | 0.0 | 0.89 Comm | 0.023066 | 0.023066 | 0.023066 | 0.0 | 2.60 Output | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.02 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.11 Other | | 0.07236 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3643 ave 3643 max 3643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 95470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95470 -395.17899 -395.17899 46.155776 35.727912 47.884214 54.855204 -395.17899 0 95500 -395.17903 -395.17903 0.41571289 0.085516435 1.5297177 -0.36809545 -395.17903 0 95600 -395.17903 -395.17903 0.14910191 -0.029735958 -0.2900955 0.76713718 -395.17903 0 95700 -395.17903 -395.17903 0.049467366 0.15801662 -0.0041584382 -0.0054560868 -395.17903 0 95800 -395.17903 -395.17903 0.06606836 0.046611489 0.10306478 0.048528813 -395.17903 0 95900 -395.17903 -395.17903 0.0096133538 0.0060473888 0.013293906 0.0094987662 -395.17903 0 96000 -395.17903 -395.17903 0.0033905297 0.0017254011 0.0048684219 0.0035777661 -395.17903 0 96100 -395.17903 -395.17903 0.00056037895 -0.0001469724 -7.3820153e-05 0.0019019294 -395.17903 0 96200 -395.17903 -395.17903 -8.2488976e-05 -0.00036806094 -0.0010332441 0.0011538381 -395.17903 0 96300 -395.17903 -395.17903 5.4004611e-07 3.9258074e-07 8.6054459e-07 3.6701299e-07 -395.17903 0 96400 -395.17903 -395.17903 1.0004233e-08 6.1483933e-09 9.6520847e-09 1.4212222e-08 -395.17903 0 96443 -395.17903 -395.17903 3.98928e-10 -3.8884445e-10 2.0198404e-10 1.3836444e-09 -395.17903 0 Loop time of 1.12307 on 1 procs for 973 steps with 116 atoms 90.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.178989591 -395.179029749 -395.179029749 Force two-norm initial, final = 0.0988023 2.87126e-12 Force max component initial, final = 0.0658236 1.66036e-12 Final line search alpha, max atom move = 1 1.66036e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98887 | 0.98887 | 0.98887 | 0.0 | 88.05 Neigh | 0.0049877 | 0.0049877 | 0.0049877 | 0.0 | 0.44 Comm | 0.042518 | 0.042518 | 0.042518 | 0.0 | 3.79 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.02 Modify | 0.0010774 | 0.0010774 | 0.0010774 | 0.0 | 0.10 Other | | 0.08538 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 96443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96443 -395.1704 -395.1704 47.654153 37.152108 48.062161 57.748188 -395.1704 0 96500 -395.17044 -395.17044 0.40291096 2.9025301 -1.2358523 -0.45794495 -395.17044 0 96600 -395.17044 -395.17044 -0.0082764343 -0.051287724 -0.096482589 0.12294101 -395.17044 0 96700 -395.17044 -395.17044 0.059282314 0.13804385 0.15824976 -0.11844668 -395.17044 0 96800 -395.17044 -395.17044 0.020419503 0.016700161 0.032082879 0.012475468 -395.17044 0 96900 -395.17044 -395.17044 0.010507548 0.008556714 0.012630904 0.010335025 -395.17044 0 97000 -395.17044 -395.17044 0.00078001381 0.00061788629 0.001011993 0.00071016211 -395.17044 0 97100 -395.17044 -395.17044 0.00045177619 0.00086194877 0.00015062725 0.00034275255 -395.17044 0 97200 -395.17044 -395.17044 0.00014464922 0.00014989554 0.00014116583 0.00014288629 -395.17044 0 97300 -395.17044 -395.17044 2.4370928e-08 -2.7360033e-08 -1.5845693e-08 1.1631851e-07 -395.17044 0 97368 -395.17044 -395.17044 -1.1884967e-08 -8.6722817e-09 -1.8918445e-08 -8.0641748e-09 -395.17044 0 Loop time of 1.38169 on 1 procs for 925 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.170398806 -395.170444777 -395.170444777 Force two-norm initial, final = 0.102205 2.72281e-11 Force max component initial, final = 0.0692994 2.27038e-11 Final line search alpha, max atom move = 1 2.27038e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2311 | 1.2311 | 1.2311 | 0.0 | 89.10 Neigh | 0.021743 | 0.021743 | 0.021743 | 0.0 | 1.57 Comm | 0.024048 | 0.024048 | 0.024048 | 0.0 | 1.74 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.07 Other | | 0.1037 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 Neighbor list builds = 12 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 : 97368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97368 -395.16172 -395.16172 49.067164 38.665207 47.949402 60.586884 -395.16172 0 97400 -395.16177 -395.16177 -5.9787354 -2.8573222 -10.563529 -4.5153545 -395.16177 0 97500 -395.16177 -395.16177 -0.28021687 -1.0051548 -0.67692593 0.84143009 -395.16177 0 97600 -395.16177 -395.16177 -0.16136734 -0.066975015 -0.11987867 -0.29724834 -395.16177 0 97700 -395.16177 -395.16177 0.19874896 0.21935925 0.16200518 0.21488244 -395.16177 0 97776 -395.16177 -395.16177 -4.4962558e-05 -0.0013861327 0.0002404981 0.001010747 -395.16177 0 Loop time of 0.40185 on 1 procs for 408 steps with 116 atoms 92.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.161720055 -395.161772261 -395.161772261 Force two-norm initial, final = 0.105463 2.98658e-06 Force max component initial, final = 0.0727107 1.6636e-06 Final line search alpha, max atom move = 1 1.6636e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35316 | 0.35316 | 0.35316 | 0.0 | 87.88 Neigh | 0.0092573 | 0.0092573 | 0.0092573 | 0.0 | 2.30 Comm | 0.01002 | 0.01002 | 0.01002 | 0.0 | 2.49 Output | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 | 0.0 | 0.02 Modify | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.11 Other | | 0.02889 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 97776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97776 -395.15302 -395.15302 50.184548 40.040954 47.596329 62.916361 -395.15302 0 97800 -395.15307 -395.15307 -1.7124035 -3.7295985 0.60544023 -2.0130522 -395.15307 0 97900 -395.15308 -395.15308 0.75187901 1.172969 0.83627094 0.24639705 -395.15308 0 98000 -395.15308 -395.15308 0.059640936 0.054254862 0.18095279 -0.056284841 -395.15308 0 98100 -395.15308 -395.15308 0.0053215647 -0.0052952932 -0.0023277418 0.023587729 -395.15308 0 98200 -395.15308 -395.15308 -6.621557e-05 0.00034173252 -0.00028207113 -0.0002583081 -395.15308 0 98300 -395.15308 -395.15308 -2.9770319e-06 -8.2856119e-06 8.176315e-06 -8.8217987e-06 -395.15308 0 98400 -395.15308 -395.15308 -2.6711858e-07 2.271095e-07 -5.2577802e-07 -5.0268723e-07 -395.15308 0 98500 -395.15308 -395.15308 1.9922006e-08 2.7818552e-08 1.2670293e-08 1.9277174e-08 -395.15308 0 98600 -395.15308 -395.15308 -3.2090142e-09 -3.5741126e-09 -2.277152e-09 -3.775778e-09 -395.15308 0 98639 -395.15308 -395.15308 -1.5880666e-09 -2.0696695e-09 -1.2440218e-09 -1.4505086e-09 -395.15308 0 Loop time of 1.77506 on 1 procs for 863 steps with 116 atoms 49.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.153022514 -395.153080687 -395.153080687 Force two-norm initial, final = 0.108083 4.0675e-12 Force max component initial, final = 0.0755115 2.48413e-12 Final line search alpha, max atom move = 1 2.48413e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5659 | 1.5659 | 1.5659 | 0.0 | 88.22 Neigh | 0.011338 | 0.011338 | 0.011338 | 0.0 | 0.64 Comm | 0.037555 | 0.037555 | 0.037555 | 0.0 | 2.12 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00088596 | 0.00088596 | 0.00088596 | 0.0 | 0.05 Other | | 0.1592 | | | 8.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15680 ave 15680 max 15680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15680 Ave neighs/atom = 135.172 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 : 98639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98639 -395.14437 -395.14437 50.721155 40.881995 47.045993 64.235477 -395.14437 0 98700 -395.14443 -395.14443 -0.033374601 0.1114544 0.81537395 -1.0269522 -395.14443 0 98800 -395.14444 -395.14444 0.17203596 0.3381714 0.076226181 0.10171031 -395.14444 0 98900 -395.14444 -395.14444 0.1509276 0.35991083 -0.20850102 0.30137298 -395.14444 0 99000 -395.14444 -395.14444 1.1952482 1.6022398 1.1599552 0.82354953 -395.14444 0 99100 -395.14444 -395.14444 -0.009552797 -0.039434861 0.014311219 -0.0035347489 -395.14444 0 99200 -395.14444 -395.14444 -0.00011917251 -0.00034905059 1.8648596e-05 -2.7115536e-05 -395.14444 0 99300 -395.14444 -395.14444 -1.7853325e-06 -1.3226418e-05 2.4246354e-05 -1.6375934e-05 -395.14444 0 99400 -395.14444 -395.14444 -7.9156486e-08 -4.5387818e-07 -2.8105283e-07 4.9746156e-07 -395.14444 0 99434 -395.14444 -395.14444 -4.0856776e-09 -6.8882705e-09 -9.2990596e-09 3.9302972e-09 -395.14444 0 Loop time of 1.20627 on 1 procs for 795 steps with 116 atoms 64.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.14437289 -395.144435806 -395.144435806 Force two-norm initial, final = 0.109419 3.03607e-11 Force max component initial, final = 0.0771003 1.11622e-11 Final line search alpha, max atom move = 1 1.11622e-11 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0515 | 1.0515 | 1.0515 | 0.0 | 87.17 Neigh | 0.022247 | 0.022247 | 0.022247 | 0.0 | 1.84 Comm | 0.052677 | 0.052677 | 0.052677 | 0.0 | 4.37 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.06 Other | | 0.07892 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 22 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 : 99434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99434 -395.13583 -395.13583 50.563232 40.938488 46.36485 64.386357 -395.13583 0 99500 -395.13589 -395.13589 0.38189199 0.63760131 0.0033350379 0.50473963 -395.13589 0 99600 -395.13589 -395.13589 -0.11889637 0.023102109 -0.12454258 -0.25524864 -395.13589 0 99700 -395.13589 -395.13589 -0.053103937 -0.087402105 0.028188859 -0.10009856 -395.13589 0 99800 -395.13589 -395.13589 -0.043177029 -0.060734177 0.019033631 -0.087830541 -395.13589 0 99900 -395.13589 -395.13589 -0.028045657 -0.048408565 -0.017545307 -0.018183099 -395.13589 0 100000 -395.13589 -395.13589 -0.034166451 0.042544592 -0.079053357 -0.06599059 -395.13589 0 100100 -395.13589 -395.13589 -0.018165457 -0.012716065 -0.02287547 -0.018904835 -395.13589 0 100200 -395.13589 -395.13589 0.00074420787 0.00091887333 0.00055822524 0.00075552504 -395.13589 0 100300 -395.13589 -395.13589 -1.1211892e-06 2.7367978e-07 -5.8628139e-07 -3.050966e-06 -395.13589 0 100400 -395.13589 -395.13589 -3.6285406e-08 2.3144771e-07 1.1668832e-08 -3.5197276e-07 -395.13589 0 100500 -395.13589 -395.13589 -1.0813751e-08 -2.3569692e-09 -2.8300778e-08 -1.7835047e-09 -395.13589 0 100516 -395.13589 -395.13589 -2.2678334e-09 -1.2903709e-09 -3.0693759e-09 -2.4437534e-09 -395.13589 0 Loop time of 1.35348 on 1 procs for 1082 steps with 116 atoms 80.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.13582904 -395.135893955 -395.135893955 Force two-norm initial, final = 0.109201 7.31231e-12 Force max component initial, final = 0.0772871 3.68462e-12 Final line search alpha, max atom move = 1 3.68462e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1939 | 1.1939 | 1.1939 | 0.0 | 88.21 Neigh | 0.01047 | 0.01047 | 0.01047 | 0.0 | 0.77 Comm | 0.045754 | 0.045754 | 0.045754 | 0.0 | 3.38 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.02 Modify | 0.012868 | 0.012868 | 0.012868 | 0.0 | 0.95 Other | | 0.09023 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 28 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 : 100516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100516 -395.12743 -395.12743 49.58535 39.844055 45.646961 63.265034 -395.12743 0 100600 -395.1275 -395.1275 -0.89135298 -2.5547459 0.66674365 -0.78605669 -395.1275 0 100700 -395.1275 -395.1275 0.052237572 -0.20960415 0.37192821 -0.005611339 -395.1275 0 100800 -395.1275 -395.1275 0.033586244 0.042033434 0.098731455 -0.040006156 -395.1275 0 100900 -395.1275 -395.1275 0.0098352148 0.0077615232 0.012675839 0.009068282 -395.1275 0 101000 -395.1275 -395.1275 0.00013622592 8.0360838e-05 0.00016251052 0.0001658064 -395.1275 0 101100 -395.1275 -395.1275 -3.1989421e-05 -6.1885814e-05 -3.3197965e-05 -8.8448249e-07 -395.1275 0 101200 -395.1275 -395.1275 -9.0345923e-08 -6.466855e-08 -4.1365185e-07 2.0728263e-07 -395.1275 0 101300 -395.1275 -395.1275 -1.0204259e-10 -3.7313002e-08 7.1323571e-08 -3.4316697e-08 -395.1275 0 101400 -395.1275 -395.1275 4.1693213e-10 3.9135281e-10 -4.3229643e-10 1.29174e-09 -395.1275 0 101450 -395.1275 -395.1275 1.2079034e-09 1.8121888e-09 1.1995374e-09 6.1198393e-10 -395.1275 0 Loop time of 1.08007 on 1 procs for 934 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.127432307 -395.127495895 -395.127495895 Force two-norm initial, final = 0.107185 2.81703e-12 Force max component initial, final = 0.0759469 2.17557e-12 Final line search alpha, max atom move = 1 2.17557e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97668 | 0.97668 | 0.97668 | 0.0 | 90.43 Neigh | 0.0098999 | 0.0098999 | 0.0098999 | 0.0 | 0.92 Comm | 0.023216 | 0.023216 | 0.023216 | 0.0 | 2.15 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.02 Modify | 0.00083542 | 0.00083542 | 0.00083542 | 0.0 | 0.08 Other | | 0.06926 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 24 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 : 101450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101450 -395.11921 -395.11921 47.786849 38.180073 44.545021 60.635453 -395.11921 0 101500 -395.11927 -395.11927 0.1910007 -0.17343059 -0.023630009 0.77006271 -395.11927 0 101600 -395.11927 -395.11927 -0.056069471 -0.006919559 0.30684066 -0.46812951 -395.11927 0 101700 -395.11927 -395.11927 0.14065363 0.13142663 0.20366502 0.08686925 -395.11927 0 101800 -395.11927 -395.11927 0.011422809 -0.003159793 0.11322044 -0.075792217 -395.11927 0 101900 -395.11927 -395.11927 -0.010501431 -0.0059502412 -0.01210182 -0.013452232 -395.11927 0 102000 -395.11927 -395.11927 -9.7142306e-06 -1.1753549e-05 -1.7253018e-05 -1.3612393e-07 -395.11927 0 102100 -395.11927 -395.11927 -1.7525684e-07 -1.5463567e-06 -1.6498568e-07 1.1855719e-06 -395.11927 0 102200 -395.11927 -395.11927 -1.2142669e-07 -4.9490244e-07 1.5222559e-07 -2.1603207e-08 -395.11927 0 102218 -395.11927 -395.11927 -6.9128244e-09 -1.3131971e-07 5.9142345e-08 5.1438888e-08 -395.11927 0 Loop time of 0.804107 on 1 procs for 768 steps with 116 atoms 87.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.119211041 -395.11927144 -395.11927144 Force two-norm initial, final = 0.103258 1.87021e-10 Force max component initial, final = 0.0727957 1.57664e-10 Final line search alpha, max atom move = 1 1.57664e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71972 | 0.71972 | 0.71972 | 0.0 | 89.51 Neigh | 0.0089109 | 0.0089109 | 0.0089109 | 0.0 | 1.11 Comm | 0.018787 | 0.018787 | 0.018787 | 0.0 | 2.34 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.02 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.09 Other | | 0.0558 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102218 -395.11119 -395.11119 45.724416 36.054122 43.429539 57.689588 -395.11119 0 102300 -395.11124 -395.11124 -1.4108931 -0.54834997 -1.9398212 -1.7445083 -395.11124 0 102400 -395.11124 -395.11124 0.27398435 -0.097298339 0.4795326 0.4397188 -395.11124 0 102500 -395.11124 -395.11124 0.26792245 0.18718251 0.43585264 0.18073218 -395.11124 0 102600 -395.11124 -395.11124 -0.057785608 -0.052850292 -0.082104919 -0.038401611 -395.11124 0 102700 -395.11124 -395.11124 -0.023357746 0.026876157 -0.0090237281 -0.087925666 -395.11124 0 102800 -395.11124 -395.11124 -0.089546275 -0.13221741 -0.06160771 -0.074813708 -395.11124 0 102815 -395.11124 -395.11124 0.0087038442 -0.010379789 0.0036542048 0.032837117 -395.11124 0 Loop time of 0.726301 on 1 procs for 597 steps with 116 atoms 77.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.111188526 -395.111244819 -395.111244819 Force two-norm initial, final = 0.0987982 4.27191e-05 Force max component initial, final = 0.0692641 3.94265e-05 Final line search alpha, max atom move = 1 3.94265e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60025 | 0.60025 | 0.60025 | 0.0 | 82.64 Neigh | 0.023481 | 0.023481 | 0.023481 | 0.0 | 3.23 Comm | 0.014896 | 0.014896 | 0.014896 | 0.0 | 2.05 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.08 Other | | 0.08695 | | | 11.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 102815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102815 -395.10338 -395.10338 42.76099 32.954731 42.10081 53.227428 -395.10338 0 102900 -395.10343 -395.10343 -1.7263753 -1.4102517 -2.976187 -0.79268717 -395.10343 0 103000 -395.10343 -395.10343 0.036349661 0.015113402 0.045845891 0.04808969 -395.10343 0 103100 -395.10343 -395.10343 0.01037509 0.0026913281 0.015239833 0.013194109 -395.10343 0 103200 -395.10343 -395.10343 -0.0018882737 0.01324366 -0.006984597 -0.011923884 -395.10343 0 103300 -395.10343 -395.10343 -0.00034835275 -0.000550352 -0.00030556517 -0.00018914107 -395.10343 0 103400 -395.10343 -395.10343 -7.831072e-07 -7.0320906e-07 -1.0523933e-06 -5.9371926e-07 -395.10343 0 103500 -395.10343 -395.10343 -1.122396e-07 -5.4038299e-07 5.9966467e-07 -3.9600047e-07 -395.10343 0 103600 -395.10343 -395.10343 1.5194928e-08 1.276666e-08 1.0885621e-08 2.1932503e-08 -395.10343 0 103700 -395.10343 -395.10343 -2.273803e-09 -3.1488604e-09 -3.0556759e-09 -6.1687284e-10 -395.10343 0 103757 -395.10343 -395.10343 5.9670043e-10 -2.4281014e-10 1.0218299e-09 1.0110815e-09 -395.10343 0 Loop time of 1.62917 on 1 procs for 942 steps with 116 atoms 53.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.103379891 -395.103428651 -395.103428651 Force two-norm initial, final = 0.0923307 1.97419e-12 Force max component initial, final = 0.0639112 1.227e-12 Final line search alpha, max atom move = 1 1.227e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.44 | 1.44 | 1.44 | 0.0 | 88.39 Neigh | 0.043293 | 0.043293 | 0.043293 | 0.0 | 2.66 Comm | 0.02262 | 0.02262 | 0.02262 | 0.0 | 1.39 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.1222 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 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 : 103757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103757 -395.09579 -395.09579 39.82648 29.502469 40.934756 49.042216 -395.09579 0 103800 -395.09582 -395.09582 3.8186993 1.9041427 5.2819178 4.2700374 -395.09582 0 103900 -395.09583 -395.09583 -0.11406225 -0.15276391 -0.21719005 0.027767217 -395.09583 0 104000 -395.09583 -395.09583 0.18329622 0.26155714 0.1965375 0.091794012 -395.09583 0 104100 -395.09583 -395.09583 -0.0047252355 0.033550005 -0.0006786508 -0.047047061 -395.09583 0 104154 -395.09583 -395.09583 0.00043646588 0.00083305395 -0.006675851 0.0071521947 -395.09583 0 Loop time of 0.387737 on 1 procs for 397 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 = -395.09578501 -395.09582674 -395.09582674 Force two-norm initial, final = 0.0860975 1.19848e-05 Force max component initial, final = 0.0588899 8.58859e-06 Final line search alpha, max atom move = 1 8.58859e-06 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33747 | 0.33747 | 0.33747 | 0.0 | 87.04 Neigh | 0.0080678 | 0.0080678 | 0.0080678 | 0.0 | 2.08 Comm | 0.010461 | 0.010461 | 0.010461 | 0.0 | 2.70 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.03 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.09 Other | | 0.03128 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 104154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104154 -395.08841 -395.08841 36.847765 26.312799 39.450904 44.779591 -395.08841 0 104200 -395.08844 -395.08844 2.0668294 2.317541 1.6620059 2.2209412 -395.08844 0 104300 -395.08845 -395.08845 -0.57219274 -0.019193306 -0.94383299 -0.75355193 -395.08845 0 104400 -395.08845 -395.08845 -1.2117887 -1.7260323 -1.154918 -0.75441591 -395.08845 0 104500 -395.08845 -395.08845 -0.14130886 -0.56457292 0.17543065 -0.034784319 -395.08845 0 104600 -395.08845 -395.08845 -0.13156347 -0.24422812 -0.21389036 0.063428071 -395.08845 0 104700 -395.08845 -395.08845 -0.0457489 -0.057100167 -0.097080395 0.016933863 -395.08845 0 104800 -395.08845 -395.08845 -0.023043953 -0.023622163 -0.050554495 0.005044798 -395.08845 0 104900 -395.08845 -395.08845 0.00068231439 -0.00090451629 0.00016272964 0.0027887298 -395.08845 0 105000 -395.08845 -395.08845 0.00010863872 -0.00037091951 0.00024620577 0.0004506299 -395.08845 0 105100 -395.08845 -395.08845 -2.663341e-06 -4.3418437e-05 2.6477807e-05 8.9506074e-06 -395.08845 0 105200 -395.08845 -395.08845 -9.3284925e-09 7.3290434e-08 -1.2509653e-07 2.3820619e-08 -395.08845 0 105300 -395.08845 -395.08845 7.5519973e-09 1.0879431e-08 -1.0369085e-08 2.2145646e-08 -395.08845 0 105356 -395.08845 -395.08845 2.1187801e-09 2.9874311e-09 2.2342804e-09 1.1346288e-09 -395.08845 0 Loop time of 1.12355 on 1 procs for 1202 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.088410242 -395.088445831 -395.088445831 Force two-norm initial, final = 0.0797836 4.90456e-12 Force max component initial, final = 0.0537747 3.5877e-12 Final line search alpha, max atom move = 1 3.5877e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99095 | 0.99095 | 0.99095 | 0.0 | 88.20 Neigh | 0.011614 | 0.011614 | 0.011614 | 0.0 | 1.03 Comm | 0.030005 | 0.030005 | 0.030005 | 0.0 | 2.67 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.02 Modify | 0.0011387 | 0.0011387 | 0.0011387 | 0.0 | 0.10 Other | | 0.0896 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 26 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 : 105356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105356 -395.08127 -395.08127 34.163601 23.394095 37.977296 41.119412 -395.08127 0 105400 -395.0813 -395.0813 0.48319378 0.99331226 0.41499407 0.041275019 -395.0813 0 105500 -395.0813 -395.0813 0.12242516 0.12052724 0.20195294 0.044795299 -395.0813 0 105600 -395.0813 -395.0813 0.15915599 0.37104931 -0.062058451 0.16847712 -395.0813 0 105700 -395.0813 -395.0813 0.040703403 0.0068251293 0.10594364 0.0093414391 -395.0813 0 105800 -395.0813 -395.0813 -0.011880384 0.041255883 -0.014772004 -0.062125032 -395.0813 0 105900 -395.0813 -395.0813 -0.015249419 -0.020230091 -0.018560103 -0.0069580631 -395.0813 0 106000 -395.0813 -395.0813 -0.0013548065 0.00039042568 -0.0015905478 -0.0028642975 -395.0813 0 106100 -395.0813 -395.0813 7.7953208e-05 8.1658411e-05 8.5864382e-05 6.6336831e-05 -395.0813 0 106200 -395.0813 -395.0813 2.7058765e-07 2.0229055e-07 3.3438653e-07 2.7508586e-07 -395.0813 0 106300 -395.0813 -395.0813 8.5194326e-09 4.5089664e-09 -4.9878309e-09 2.6037162e-08 -395.0813 0 106344 -395.0813 -395.0813 -2.6389825e-09 -5.2779189e-09 -7.6764989e-09 5.0374703e-09 -395.0813 0 Loop time of 0.972512 on 1 procs for 988 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 = -395.081267425 -395.08129771 -395.08129771 Force two-norm initial, final = 0.0742003 1.27908e-11 Force max component initial, final = 0.0493821 9.2194e-12 Final line search alpha, max atom move = 1 9.2194e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86561 | 0.86561 | 0.86561 | 0.0 | 89.01 Neigh | 0.0042889 | 0.0042889 | 0.0042889 | 0.0 | 0.44 Comm | 0.024815 | 0.024815 | 0.024815 | 0.0 | 2.55 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.02 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.10 Other | | 0.07664 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 106344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106344 -395.07437 -395.07437 31.573454 20.692732 36.327544 37.700086 -395.07437 0 106400 -395.0744 -395.0744 -0.25795124 -0.64725366 -0.25347554 0.12687547 -395.0744 0 106500 -395.0744 -395.0744 0.11016689 0.079832804 0.081105566 0.1695623 -395.0744 0 106600 -395.0744 -395.0744 -0.079565074 -0.03472638 -0.043828795 -0.16014005 -395.0744 0 106700 -395.0744 -395.0744 2.176315e-05 -0.0049473319 -0.0008786823 0.0058913036 -395.0744 0 106800 -395.0744 -395.0744 7.6363945e-05 -3.7985815e-05 -2.5022949e-05 0.0002921006 -395.0744 0 106878 -395.0744 -395.0744 -2.2503342e-07 -3.3636475e-07 -1.6719712e-07 -1.7153837e-07 -395.0744 0 Loop time of 0.518939 on 1 procs for 534 steps with 116 atoms 94.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.074371989 -395.074397962 -395.074397962 Force two-norm initial, final = 0.0688448 1.51082e-09 Force max component initial, final = 0.0452782 4.03995e-10 Final line search alpha, max atom move = 1 4.03995e-10 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45658 | 0.45658 | 0.45658 | 0.0 | 87.98 Neigh | 0.0017271 | 0.0017271 | 0.0017271 | 0.0 | 0.33 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 3.99 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.10 Other | | 0.03931 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 106878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106878 -395.06774 -395.06774 29.02103 18.223085 34.548469 34.291536 -395.06774 0 106900 -395.06776 -395.06776 -0.30416126 -1.188378 0.49497997 -0.21908576 -395.06776 0 107000 -395.06777 -395.06777 0.26974986 0.60026894 -0.20114678 0.41012741 -395.06777 0 107100 -395.06777 -395.06777 0.013031982 0.018544767 -0.00030731916 0.020858499 -395.06777 0 107200 -395.06777 -395.06777 0.012806043 0.012636065 0.0055538154 0.020228248 -395.06777 0 107300 -395.06777 -395.06777 -0.0016937939 -0.029695026 0.029296431 -0.0046827873 -395.06777 0 107400 -395.06777 -395.06777 -0.00049832692 0.0012772445 -0.005227235 0.0024550097 -395.06777 0 107500 -395.06777 -395.06777 0.00093574611 0.002416222 -0.00070176338 0.0010927797 -395.06777 0 107600 -395.06777 -395.06777 -0.0018453828 -0.0094315581 0.0035169431 0.0003784665 -395.06777 0 107700 -395.06777 -395.06777 -7.3255891e-05 -5.5006727e-05 -9.504881e-05 -6.9712136e-05 -395.06777 0 107800 -395.06777 -395.06777 -1.1019409e-07 -1.3711937e-07 -7.4847479e-08 -1.1861544e-07 -395.06777 0 107900 -395.06777 -395.06777 1.3383336e-09 -1.9435644e-08 8.1219025e-09 1.5328742e-08 -395.06777 0 107971 -395.06777 -395.06777 2.2256496e-09 -7.5461422e-10 2.2393315e-09 5.1922315e-09 -395.06777 0 Loop time of 1.15054 on 1 procs for 1093 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.067743033 -395.067765163 -395.067765163 Force two-norm initial, final = 0.0635568 7.62532e-12 Force max component initial, final = 0.0414951 6.23638e-12 Final line search alpha, max atom move = 1 6.23638e-12 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0029 | 1.0029 | 1.0029 | 0.0 | 87.17 Neigh | 0.005116 | 0.005116 | 0.005116 | 0.0 | 0.44 Comm | 0.042635 | 0.042635 | 0.042635 | 0.0 | 3.71 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.02 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.09 Other | | 0.09855 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107971 -395.0614 -395.0614 26.536563 15.951589 32.641094 31.017005 -395.0614 0 108000 -395.06142 -395.06142 4.5059669 5.1891558 3.7700733 4.5586715 -395.06142 0 108100 -395.06142 -395.06142 0.23919324 -0.27533215 0.25096808 0.7419438 -395.06142 0 108200 -395.06142 -395.06142 -0.0083019075 -0.0061129659 -0.0084796152 -0.010313141 -395.06142 0 108300 -395.06142 -395.06142 -0.00013318902 0.00017609901 0.00050864509 -0.0010843112 -395.06142 0 108400 -395.06142 -395.06142 -6.508607e-05 -0.00017148076 -6.1432075e-05 3.7654624e-05 -395.06142 0 108500 -395.06142 -395.06142 -5.3469189e-09 -1.3822046e-07 1.862791e-07 -6.4099394e-08 -395.06142 0 108600 -395.06142 -395.06142 1.3805595e-09 1.5776678e-09 1.3456474e-10 2.4294461e-09 -395.06142 0 108629 -395.06142 -395.06142 -1.9319454e-09 -3.7101451e-09 -2.2150969e-09 1.2940575e-10 -395.06142 0 Loop time of 0.631509 on 1 procs for 658 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 = -395.061400835 -395.061419612 -395.061419612 Force two-norm initial, final = 0.0584041 5.32546e-12 Force max component initial, final = 0.0392061 4.45653e-12 Final line search alpha, max atom move = 1 4.45653e-12 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56 | 0.56 | 0.56 | 0.0 | 88.68 Neigh | 0.0021801 | 0.0021801 | 0.0021801 | 0.0 | 0.35 Comm | 0.016651 | 0.016651 | 0.016651 | 0.0 | 2.64 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00065756 | 0.00065756 | 0.00065756 | 0.0 | 0.10 Other | | 0.05187 | | | 8.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 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 : 108629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108629 -395.05537 -395.05537 24.448663 13.893711 30.867116 28.585163 -395.05537 0 108700 -395.05538 -395.05538 0.064695019 0.10753106 -0.084093437 0.17064743 -395.05538 0 108800 -395.05538 -395.05538 -0.024854939 -0.018111207 -0.0080384814 -0.04841513 -395.05538 0 108900 -395.05538 -395.05538 -0.00098522603 -0.013840159 -0.029956473 0.040840954 -395.05538 0 109000 -395.05538 -395.05538 -0.0071348988 -0.013656208 -0.0045495063 -0.0031989822 -395.05538 0 109100 -395.05538 -395.05538 0.0021130635 0.001965336 -0.0033147211 0.0076885757 -395.05538 0 Loop time of 0.808097 on 1 procs for 471 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.055366775 -395.055383067 -395.055383067 Force two-norm initial, final = 0.0541814 1.04074e-05 Force max component initial, final = 0.0370769 9.23555e-06 Final line search alpha, max atom move = 1 9.23555e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72799 | 0.72799 | 0.72799 | 0.0 | 90.09 Neigh | 0.0051918 | 0.0051918 | 0.0051918 | 0.0 | 0.64 Comm | 0.012578 | 0.012578 | 0.012578 | 0.0 | 1.56 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.06 Other | | 0.06176 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 109100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109100 -395.04966 -395.04966 22.289548 12.012992 28.902632 25.95302 -395.04966 0 109200 -395.04968 -395.04968 0.040453453 0.014123313 0.090046124 0.017190922 -395.04968 0 109300 -395.04968 -395.04968 0.081967918 0.14735977 0.010198943 0.088345037 -395.04968 0 109400 -395.04968 -395.04968 0.093829784 0.13389765 0.15188932 -0.0042976241 -395.04968 0 109500 -395.04968 -395.04968 0.005695362 0.049004818 0.01652203 -0.048440763 -395.04968 0 109600 -395.04968 -395.04968 0.00095545087 -0.00064471683 -0.0067928845 0.010303954 -395.04968 0 109700 -395.04968 -395.04968 -0.0013786311 -0.0029551825 5.0595542e-06 -0.0011857703 -395.04968 0 109800 -395.04968 -395.04968 -0.00068628989 -0.0032541677 0.0023974195 -0.0012021215 -395.04968 0 109900 -395.04968 -395.04968 1.6638323e-06 1.6477611e-05 -1.749877e-05 6.0126554e-06 -395.04968 0 110000 -395.04968 -395.04968 -2.8647593e-09 2.789767e-08 -1.8635254e-08 -1.7856695e-08 -395.04968 0 110100 -395.04968 -395.04968 4.0073176e-09 2.7696755e-09 5.701907e-09 3.5503703e-09 -395.04968 0 110143 -395.04968 -395.04968 -2.8736047e-09 -2.7554342e-09 -3.4525648e-09 -2.4128153e-09 -395.04968 0 Loop time of 1.25686 on 1 procs for 1043 steps with 116 atoms 83.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.049664374 -395.049678081 -395.049678081 Force two-norm initial, final = 0.0497334 6.28554e-12 Force max component initial, final = 0.0347186 4.1474e-12 Final line search alpha, max atom move = 1 4.1474e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1368 | 1.1368 | 1.1368 | 0.0 | 90.45 Neigh | 0.002686 | 0.002686 | 0.002686 | 0.0 | 0.21 Comm | 0.027724 | 0.027724 | 0.027724 | 0.0 | 2.21 Output | 0.0002203 | 0.0002203 | 0.0002203 | 0.0 | 0.02 Modify | 0.001056 | 0.001056 | 0.001056 | 0.0 | 0.08 Other | | 0.08833 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 110143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110143 -395.04432 -395.04432 19.982772 10.325315 26.701864 22.921135 -395.04432 0 110200 -395.04433 -395.04433 -0.21829584 -0.19118926 -0.49550583 0.031807576 -395.04433 0 110300 -395.04433 -395.04433 -0.076207323 -0.1897577 0.30063398 -0.33949825 -395.04433 0 110400 -395.04433 -395.04433 -0.016775084 0.0065575372 0.0017741356 -0.058656925 -395.04433 0 110500 -395.04433 -395.04433 -0.017716593 0.011334374 -0.031837944 -0.032646209 -395.04433 0 110600 -395.04433 -395.04433 6.2141735e-05 0.0012240554 9.8471422e-05 -0.0011361016 -395.04433 0 110700 -395.04433 -395.04433 -3.5484367e-05 0.00020804673 -0.00011290193 -0.0002015979 -395.04433 0 110800 -395.04433 -395.04433 -5.2082554e-05 3.6537431e-05 -6.1520599e-05 -0.00013126449 -395.04433 0 110900 -395.04433 -395.04433 -1.0846591e-06 -1.088093e-06 -1.1227856e-06 -1.0430987e-06 -395.04433 0 111000 -395.04433 -395.04433 -2.5658346e-09 -3.2823911e-09 -4.4604539e-10 -3.9690671e-09 -395.04433 0 111003 -395.04433 -395.04433 1.0164869e-08 -4.6611495e-09 1.9526192e-08 1.5629564e-08 -395.04433 0 Loop time of 1.32374 on 1 procs for 860 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.044315832 -395.044327203 -395.044327203 Force two-norm initial, final = 0.0448546 3.10709e-11 Force max component initial, final = 0.0320762 2.34567e-11 Final line search alpha, max atom move = 1 2.34567e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 88.88 Neigh | 0.0042298 | 0.0042298 | 0.0042298 | 0.0 | 0.32 Comm | 0.038841 | 0.038841 | 0.038841 | 0.0 | 2.93 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.06 Other | | 0.1032 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 111003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111003 -395.03934 -395.03934 18.032499 8.7692638 24.643471 20.684762 -395.03934 0 111100 -395.03935 -395.03935 -0.20934164 -0.82916296 -0.2414587 0.44259675 -395.03935 0 111200 -395.03935 -395.03935 -0.0046844283 -0.0057877667 -0.014126536 0.0058610181 -395.03935 0 111300 -395.03935 -395.03935 -0.00040832398 -0.0001963641 -0.00043899792 -0.00058960992 -395.03935 0 111400 -395.03935 -395.03935 -9.1263268e-05 -0.00011980611 -7.1750291e-05 -8.22334e-05 -395.03935 0 111500 -395.03935 -395.03935 4.8031871e-08 3.924361e-08 5.7181499e-08 4.7670505e-08 -395.03935 0 111600 -395.03935 -395.03935 -3.097981e-09 2.392659e-09 -7.2799488e-09 -4.4066531e-09 -395.03935 0 111700 -395.03935 -395.03935 -6.3347683e-09 -1.9054676e-09 -1.0399276e-08 -6.6995616e-09 -395.03935 0 111713 -395.03935 -395.03935 -4.7480031e-10 1.7606156e-09 3.0530566e-09 -6.2380732e-09 -395.03935 0 Loop time of 0.719624 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.039343098 -395.039352765 -395.039352765 Force two-norm initial, final = 0.040807 8.67065e-12 Force max component initial, final = 0.0296045 7.49401e-12 Final line search alpha, max atom move = 1 7.49401e-12 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63559 | 0.63559 | 0.63559 | 0.0 | 88.32 Neigh | 0.0021436 | 0.0021436 | 0.0021436 | 0.0 | 0.30 Comm | 0.019004 | 0.019004 | 0.019004 | 0.0 | 2.64 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.02 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.10 Other | | 0.06201 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 111713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111713 -395.03477 -395.03477 16.139676 7.4252984 22.504887 18.488842 -395.03477 0 111800 -395.03478 -395.03478 -1.0316799 -0.69186569 -0.42372907 -1.9794448 -395.03478 0 111900 -395.03478 -395.03478 0.094484135 0.015485163 0.065787031 0.20218021 -395.03478 0 112000 -395.03478 -395.03478 0.043720822 0.02605319 0.090705265 0.014404011 -395.03478 0 112046 -395.03478 -395.03478 0.033929369 0.053905575 0.035461547 0.012420985 -395.03478 0 Loop time of 0.333774 on 1 procs for 333 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034768425 -395.034776342 -395.034776342 Force two-norm initial, final = 0.0368002 0.000107864 Force max component initial, final = 0.0270363 6.47613e-05 Final line search alpha, max atom move = 1 6.47613e-05 Iterations, force evaluations = 333 666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2941 | 0.2941 | 0.2941 | 0.0 | 88.11 Neigh | 0.0028212 | 0.0028212 | 0.0028212 | 0.0 | 0.85 Comm | 0.0091846 | 0.0091846 | 0.0091846 | 0.0 | 2.75 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.02 Modify | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.10 Other | | 0.02728 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 112046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112046 -395.03061 -395.03061 14.188386 6.2405947 20.251465 16.073098 -395.03061 0 112100 -395.03062 -395.03062 0.015768788 0.4288288 -0.16680928 -0.21471315 -395.03062 0 112200 -395.03062 -395.03062 -0.16850728 -0.075138358 -0.088117251 -0.34226622 -395.03062 0 112300 -395.03062 -395.03062 -0.0044013009 -0.00043064698 -0.0032559517 -0.0095173039 -395.03062 0 112328 -395.03062 -395.03062 -0.011619873 -0.029107628 0.022391708 -0.0281437 -395.03062 0 Loop time of 0.279755 on 1 procs for 282 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 = -395.030611909 -395.030618346 -395.030618346 Force two-norm initial, final = 0.0325806 5.78097e-05 Force max component initial, final = 0.0243298 3.49703e-05 Final line search alpha, max atom move = 1 3.49703e-05 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24648 | 0.24648 | 0.24648 | 0.0 | 88.11 Neigh | 0.0027587 | 0.0027587 | 0.0027587 | 0.0 | 0.99 Comm | 0.0073552 | 0.0073552 | 0.0073552 | 0.0 | 2.63 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.02 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.09 Other | | 0.02285 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 112328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112328 -395.02689 -395.02689 12.354263 5.059066 18.007238 13.996486 -395.02689 0 112400 -395.0269 -395.0269 2.2939398 1.5085756 2.0628854 3.3103585 -395.0269 0 112500 -395.0269 -395.0269 -0.019981027 -0.057177159 -0.072134415 0.069368493 -395.0269 0 112600 -395.0269 -395.0269 0.0049536699 -0.0083760198 0.025706519 -0.0024694898 -395.0269 0 112700 -395.0269 -395.0269 5.280169e-05 -0.0011217932 0.0011111631 0.00016903518 -395.0269 0 112800 -395.0269 -395.0269 -3.0294951e-05 0.00022057106 -6.4636228e-05 -0.00024681968 -395.0269 0 112900 -395.0269 -395.0269 -9.8157538e-08 -9.198298e-07 -3.42501e-07 9.6785819e-07 -395.0269 0 113000 -395.0269 -395.0269 -1.2844476e-08 3.5351458e-08 -5.3536728e-11 -7.383135e-08 -395.0269 0 113100 -395.0269 -395.0269 6.3117675e-09 -1.8466535e-09 1.1060384e-08 9.7215721e-09 -395.0269 0 113135 -395.0269 -395.0269 -1.9236705e-10 -7.4344127e-10 4.2273203e-10 -2.5639191e-10 -395.0269 0 Loop time of 0.785835 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 = -395.026892635 -395.026897774 -395.026897774 Force two-norm initial, final = 0.0286424 1.89895e-12 Force max component initial, final = 0.0216341 8.932e-13 Final line search alpha, max atom move = 1 8.932e-13 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69701 | 0.69701 | 0.69701 | 0.0 | 88.70 Neigh | 0.002177 | 0.002177 | 0.002177 | 0.0 | 0.28 Comm | 0.020721 | 0.020721 | 0.020721 | 0.0 | 2.64 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.02 Modify | 0.00074792 | 0.00074792 | 0.00074792 | 0.0 | 0.10 Other | | 0.06502 | | | 8.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113135 -395.02363 -395.02363 10.573815 4.1100214 15.666645 11.944778 -395.02363 0 113200 -395.02363 -395.02363 0.053333876 0.64777127 0.082558536 -0.57032817 -395.02363 0 113300 -395.02363 -395.02363 0.13382182 0.14284879 0.11356116 0.14505552 -395.02363 0 113400 -395.02363 -395.02363 -0.00022348573 -0.015909056 0.0022046313 0.013033967 -395.02363 0 113500 -395.02363 -395.02363 -0.017597344 -0.016291806 -0.019179142 -0.017321085 -395.02363 0 113600 -395.02363 -395.02363 -0.00055658784 -0.00049346658 -0.00075592635 -0.00042037059 -395.02363 0 113700 -395.02363 -395.02363 -2.5395818e-06 -2.6601463e-06 -1.9981852e-06 -2.9604138e-06 -395.02363 0 113800 -395.02363 -395.02363 -1.6874105e-07 -1.515515e-07 -1.5498153e-07 -1.996901e-07 -395.02363 0 113885 -395.02363 -395.02363 -5.9605661e-10 -2.1250838e-09 -1.4121499e-09 1.7490639e-09 -395.02363 0 Loop time of 0.757833 on 1 procs for 750 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 = -395.023627943 -395.023631963 -395.023631963 Force two-norm initial, final = 0.0247068 3.85069e-12 Force max component initial, final = 0.0188225 2.55321e-12 Final line search alpha, max atom move = 1 2.55321e-12 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67416 | 0.67416 | 0.67416 | 0.0 | 88.96 Neigh | 0.0014422 | 0.0014422 | 0.0014422 | 0.0 | 0.19 Comm | 0.019644 | 0.019644 | 0.019644 | 0.0 | 2.59 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.02 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.10 Other | | 0.06169 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 113885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113885 -395.02083 -395.02083 8.823769 3.2312609 13.325649 9.9143968 -395.02083 0 113900 -395.02084 -395.02084 3.4625357 5.7214986 2.050955 2.6151533 -395.02084 0 114000 -395.02084 -395.02084 0.10559854 0.10166274 0.093129694 0.12200318 -395.02084 0 114100 -395.02084 -395.02084 0.0059959999 0.014299198 0.016948412 -0.01325961 -395.02084 0 114200 -395.02084 -395.02084 0.003728904 0.0020990033 0.011723381 -0.0026356722 -395.02084 0 114300 -395.02084 -395.02084 -0.00075810459 -0.0030649915 0.0010791742 -0.00028849649 -395.02084 0 114369 -395.02084 -395.02084 1.8568019e-05 9.5789878e-05 -0.00015995569 0.00011986986 -395.02084 0 Loop time of 0.525094 on 1 procs for 484 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.020833287 -395.02083639 -395.02083639 Force two-norm initial, final = 0.0208189 2.96153e-07 Force max component initial, final = 0.0160103 1.92182e-07 Final line search alpha, max atom move = 1 1.92182e-07 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46817 | 0.46817 | 0.46817 | 0.0 | 89.16 Neigh | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.28 Comm | 0.013191 | 0.013191 | 0.013191 | 0.0 | 2.51 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.02 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.09 Other | | 0.04167 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 114369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114369 -395.01852 -395.01852 7.1152523 2.4115717 10.957293 7.9768922 -395.01852 0 114400 -395.01852 -395.01852 -0.10907109 0.012663587 -0.29720173 -0.042675131 -395.01852 0 114500 -395.01852 -395.01852 -0.16091535 -0.17168629 -0.065683519 -0.24537625 -395.01852 0 114600 -395.01852 -395.01852 0.038910029 0.053456444 0.04615354 0.017120104 -395.01852 0 114700 -395.01852 -395.01852 -0.046615173 -0.047917702 -0.038173901 -0.053753917 -395.01852 0 114800 -395.01852 -395.01852 -0.00038881506 -0.00031508848 -0.00027336514 -0.00057799155 -395.01852 0 114900 -395.01852 -395.01852 -2.8836385e-05 -7.2587984e-05 -1.4100448e-05 1.7927713e-07 -395.01852 0 115000 -395.01852 -395.01852 -1.7019849e-05 -1.2309813e-05 -1.6829666e-05 -2.1920067e-05 -395.01852 0 115100 -395.01852 -395.01852 -1.021201e-06 3.3661402e-06 5.0524622e-06 -1.1482205e-05 -395.01852 0 115112 -395.01852 -395.01852 -6.6460675e-07 -8.3489992e-07 -7.1985078e-07 -4.3906956e-07 -395.01852 0 Loop time of 0.971281 on 1 procs for 743 steps with 116 atoms 81.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.018522141 -395.01852447 -395.01852447 Force two-norm initial, final = 0.0170062 1.73192e-09 Force max component initial, final = 0.013165 1.00313e-09 Final line search alpha, max atom move = 1 1.00313e-09 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86688 | 0.86688 | 0.86688 | 0.0 | 89.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022118 | 0.022118 | 0.022118 | 0.0 | 2.28 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.02 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.09 Other | | 0.0813 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 115112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115112 -395.01671 -395.01671 5.4007866 1.6516387 8.5413602 6.0093608 -395.01671 0 115200 -395.01671 -395.01671 -0.088375107 -0.18894651 0.085303073 -0.16148188 -395.01671 0 115300 -395.01671 -395.01671 -0.0057846096 -0.0065659412 -0.012182341 0.0013944531 -395.01671 0 115400 -395.01671 -395.01671 -0.003256346 -0.017688363 0.013246527 -0.005327202 -395.01671 0 115500 -395.01671 -395.01671 -0.00043208776 -0.00046653571 -0.00044671459 -0.00038301297 -395.01671 0 115600 -395.01671 -395.01671 -9.7930794e-09 1.2199689e-07 -2.7483254e-07 1.2345641e-07 -395.01671 0 115700 -395.01671 -395.01671 1.5863899e-09 6.0376066e-09 -3.3861872e-10 -9.3981811e-10 -395.01671 0 115763 -395.01671 -395.01671 -1.2025151e-10 5.2089068e-10 -8.0505349e-10 -7.6591708e-11 -395.01671 0 Loop time of 0.708423 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 = -395.016705697 -395.016707385 -395.016707385 Force two-norm initial, final = 0.013162 1.81613e-12 Force max component initial, final = 0.0102624 9.67272e-13 Final line search alpha, max atom move = 1 9.67272e-13 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62597 | 0.62597 | 0.62597 | 0.0 | 88.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018909 | 0.018909 | 0.018909 | 0.0 | 2.67 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.02 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.11 Other | | 0.06264 | | | 8.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15695 ave 15695 max 15695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15695 Ave neighs/atom = 135.302 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 : 115763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115763 -395.01539 -395.01539 3.6892969 0.97403516 6.0894962 4.0043594 -395.01539 0 115800 -395.01539 -395.01539 -0.039858697 0.21339335 0.035805353 -0.36877479 -395.01539 0 115900 -395.01539 -395.01539 -0.010056668 -0.0099910786 -0.0089089961 -0.011269928 -395.01539 0 116000 -395.01539 -395.01539 -0.0026218839 -0.0020940581 -0.0013774392 -0.0043941543 -395.01539 0 116031 -395.01539 -395.01539 0.00037500816 0.0074019899 -0.01261462 0.0063376545 -395.01539 0 Loop time of 0.402209 on 1 procs for 268 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.015392739 -395.015393961 -395.015393961 Force two-norm initial, final = 0.00932858 1.92402e-05 Force max component initial, final = 0.00731658 1.51566e-05 Final line search alpha, max atom move = 1 1.51566e-05 Iterations, force evaluations = 268 536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36693 | 0.36693 | 0.36693 | 0.0 | 91.23 Neigh | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.24 Comm | 0.0078533 | 0.0078533 | 0.0078533 | 0.0 | 1.95 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.02 Modify | 0.00031519 | 0.00031519 | 0.00031519 | 0.0 | 0.08 Other | | 0.02606 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 116031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116031 -395.01459 -395.01459 1.9984028 0.31501419 3.6070703 2.073124 -395.01459 0 116100 -395.01459 -395.01459 0.051722072 0.059662752 0.13302885 -0.037525383 -395.01459 0 116200 -395.01459 -395.01459 0.13717373 0.16591814 0.10418915 0.14141391 -395.01459 0 116300 -395.01459 -395.01459 -0.0021318975 -0.0018982042 -0.0059140749 0.0014165865 -395.01459 0 116400 -395.01459 -395.01459 -1.9842443e-05 -7.6140124e-06 -2.3839316e-05 -2.8074001e-05 -395.01459 0 116500 -395.01459 -395.01459 -7.9872451e-06 -6.402209e-07 -1.3466531e-05 -9.8549834e-06 -395.01459 0 116600 -395.01459 -395.01459 7.6407609e-08 1.3245656e-07 2.8592697e-08 6.8173569e-08 -395.01459 0 116626 -395.01459 -395.01459 3.086043e-09 -2.0618433e-10 5.5053899e-09 3.9589233e-09 -395.01459 0 Loop time of 0.754682 on 1 procs for 595 steps with 116 atoms 88.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014589688 -395.014590614 -395.014590614 Force two-norm initial, final = 0.00567552 8.9725e-12 Force max component initial, final = 0.00433395 6.61481e-12 Final line search alpha, max atom move = 1 6.61481e-12 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66114 | 0.66114 | 0.66114 | 0.0 | 87.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033849 | 0.033849 | 0.033849 | 0.0 | 4.49 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.02 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.09 Other | | 0.05885 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116626 -395.0143 -395.0143 0.3242235 -0.32547717 1.1780319 0.12011578 -395.0143 0 116700 -395.0143 -395.0143 -0.0050412926 -0.0017117304 0.0072731346 -0.020685282 -395.0143 0 116800 -395.0143 -395.0143 0.0054302936 0.0034398943 0.0039171631 0.0089338235 -395.0143 0 116900 -395.0143 -395.0143 0.014854357 0.0048555659 0.016358159 0.023349345 -395.0143 0 117000 -395.0143 -395.0143 0.0001797817 -0.00065127893 0.0001588807 0.0010317433 -395.0143 0 117100 -395.0143 -395.0143 1.2048751e-05 2.3208236e-05 -1.5754842e-05 2.8692859e-05 -395.0143 0 117200 -395.0143 -395.0143 7.549948e-08 1.0752003e-07 1.0161249e-07 1.7365915e-08 -395.0143 0 117298 -395.0143 -395.0143 -8.155996e-08 -7.0864206e-08 -1.0629647e-07 -6.7519204e-08 -395.0143 0 Loop time of 0.779274 on 1 procs for 672 steps with 116 atoms 92.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014300478 -395.014301268 -395.014301268 Force two-norm initial, final = 0.00288594 1.7378e-10 Force max component initial, final = 0.00141543 1.27717e-10 Final line search alpha, max atom move = 1 1.27717e-10 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69528 | 0.69528 | 0.69528 | 0.0 | 89.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019321 | 0.019321 | 0.019321 | 0.0 | 2.48 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.02 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.10 Other | | 0.06371 | | | 8.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117298 -395.01453 -395.01453 -1.3905971 -0.9737384 -1.3329562 -1.8650966 -395.01453 0 117300 -395.01453 -395.01453 -1.1732597 -6.6276827 -1.675797 4.7837004 -395.01453 0 117400 -395.01453 -395.01453 -0.0040804399 -0.031401321 -0.03646721 0.055627211 -395.01453 0 117500 -395.01453 -395.01453 0.0027473472 0.025470229 0.031522142 -0.048750329 -395.01453 0 117600 -395.01453 -395.01453 -0.018920518 -0.02346112 -0.021967678 -0.011332756 -395.01453 0 117700 -395.01453 -395.01453 -0.00012489507 -0.00077738131 -0.00015972177 0.00056241786 -395.01453 0 117800 -395.01453 -395.01453 -8.7735554e-08 8.6925293e-07 4.7497047e-07 -1.6074301e-06 -395.01453 0 117900 -395.01453 -395.01453 2.6777754e-07 2.3625166e-07 2.9768022e-07 2.6940076e-07 -395.01453 0 117902 -395.01453 -395.01453 -2.2371613e-10 1.9291988e-08 -9.4619433e-09 -1.0501193e-08 -395.01453 0 Loop time of 0.647478 on 1 procs for 604 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 = -395.014526501 -395.01452732 -395.01452732 Force two-norm initial, final = 0.00389607 5.57046e-11 Force max component initial, final = 0.00224095 2.31797e-11 Final line search alpha, max atom move = 1 2.31797e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57138 | 0.57138 | 0.57138 | 0.0 | 88.25 Neigh | 0.00106 | 0.00106 | 0.00106 | 0.0 | 0.16 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 2.75 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.02 Modify | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.10 Other | | 0.05643 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3634 ave 3634 max 3634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 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 : 117902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117902 -395.01527 -395.01527 -3.0547989 -1.5973303 -3.7768795 -3.7901868 -395.01527 0 118000 -395.01527 -395.01527 0.045672134 0.082291965 0.0089233668 0.045801072 -395.01527 0 118100 -395.01527 -395.01527 -0.00014534202 -0.020601251 0.013415471 0.0067497534 -395.01527 0 118200 -395.01527 -395.01527 -0.001487112 -0.0015511949 -0.0018986214 -0.0010115198 -395.01527 0 118300 -395.01527 -395.01527 0.0001748153 0.00021287601 0.00017752158 0.00013404833 -395.01527 0 118400 -395.01527 -395.01527 -3.3011141e-09 -3.8883556e-07 4.7610497e-07 -9.7172749e-08 -395.01527 0 118500 -395.01527 -395.01527 -5.6114869e-09 -1.2794852e-08 -1.0400228e-08 6.3606195e-09 -395.01527 0 118517 -395.01527 -395.01527 1.2702509e-08 9.8646978e-09 -7.2495679e-09 3.5492397e-08 -395.01527 0 Loop time of 0.658249 on 1 procs for 615 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.015266592 -395.015267606 -395.015267606 Force two-norm initial, final = 0.00723256 4.55115e-11 Force max component initial, final = 0.00455397 4.26446e-11 Final line search alpha, max atom move = 1 4.26446e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58168 | 0.58168 | 0.58168 | 0.0 | 88.37 Neigh | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.15 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 2.59 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.02 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.10 Other | | 0.05775 | | | 8.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3669 ave 3669 max 3669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16174 ave 16174 max 16174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16174 Ave neighs/atom = 139.431 Neighbor list builds = 2 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118517 -395.01652 -395.01652 -4.7393043 -2.2460581 -6.2448734 -5.7269815 -395.01652 0 118600 -395.01652 -395.01652 -0.0098545898 -0.035871611 -0.01532631 0.021634151 -395.01652 0 118700 -395.01652 -395.01652 0.012864949 0.013401854 0.010022195 0.015170797 -395.01652 0 118800 -395.01652 -395.01652 0.0011956698 -0.00075680188 0.0015445015 0.0027993099 -395.01652 0 118900 -395.01652 -395.01652 0.0022638902 0.0025506987 0.0010225317 0.0032184401 -395.01652 0 119000 -395.01652 -395.01652 1.4618096e-06 1.3148927e-06 5.7750951e-06 -2.7045591e-06 -395.01652 0 119100 -395.01652 -395.01652 2.943728e-08 2.3763269e-07 2.965235e-07 -4.4584435e-07 -395.01652 0 119200 -395.01652 -395.01652 -4.771023e-09 6.4876506e-09 -7.4955777e-09 -1.3305142e-08 -395.01652 0 119300 -395.01652 -395.01652 -4.3196031e-09 -1.6584462e-09 -2.9114118e-09 -8.3889512e-09 -395.01652 0 119392 -395.01652 -395.01652 3.3882334e-09 2.5273994e-09 3.4697757e-09 4.1675252e-09 -395.01652 0 Loop time of 0.945353 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.016517072 -395.016518451 -395.016518451 Force two-norm initial, final = 0.0109668 7.23796e-12 Force max component initial, final = 0.00750327 5.0073e-12 Final line search alpha, max atom move = 1 5.0073e-12 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.835 | 0.835 | 0.835 | 0.0 | 88.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 2.69 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.02 Modify | 0.00099707 | 0.00099707 | 0.00099707 | 0.0 | 0.11 Other | | 0.08376 | | | 8.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119392 -395.01827 -395.01827 -6.4237584 -2.9416423 -8.6856662 -7.6439668 -395.01827 0 119400 -395.01827 -395.01827 0.6767086 0.67950481 0.59598655 0.75463443 -395.01827 0 119500 -395.01827 -395.01827 0.25054632 0.31570591 0.10336812 0.33256493 -395.01827 0 119600 -395.01827 -395.01827 0.0041123287 0.0039041716 0.0046757909 0.0037570236 -395.01827 0 119700 -395.01827 -395.01827 0.00029324851 0.00030553891 -0.00025400325 0.00082820986 -395.01827 0 119800 -395.01827 -395.01827 0.00095671655 0.0011114548 0.00072171194 0.0010369829 -395.01827 0 119862 -395.01827 -395.01827 -8.0029666e-06 -6.288712e-06 -9.7728191e-06 -7.9473688e-06 -395.01827 0 Loop time of 0.647472 on 1 procs for 470 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.018271785 -395.018273672 -395.018273672 Force two-norm initial, final = 0.0147676 1.94494e-08 Force max component initial, final = 0.0104358 1.1742e-08 Final line search alpha, max atom move = 1 1.1742e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56367 | 0.56367 | 0.56367 | 0.0 | 87.06 Neigh | 0.0029051 | 0.0029051 | 0.0029051 | 0.0 | 0.45 Comm | 0.024758 | 0.024758 | 0.024758 | 0.0 | 3.82 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Modify | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.07 Other | | 0.05556 | | | 8.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 119862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119862 -395.02052 -395.02052 -8.1387409 -3.6618556 -11.124737 -9.6296307 -395.02052 0 119900 -395.02052 -395.02052 -0.35375233 0.14698611 -0.84006488 -0.36817823 -395.02052 0 120000 -395.02052 -395.02052 -0.19399105 -0.20021442 -0.18724285 -0.19451586 -395.02052 0 120100 -395.02052 -395.02052 0.10517054 0.024238204 0.11665753 0.17461588 -395.02052 0 120136 -395.02052 -395.02052 -0.037939032 -0.087464519 -0.0016403879 -0.024712188 -395.02052 0 Loop time of 0.2594 on 1 procs for 274 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.020522081 -395.020524642 -395.020524642 Force two-norm initial, final = 0.0186611 0.000109403 Force max component initial, final = 0.0133662 0.000105086 Final line search alpha, max atom move = 1 0.000105086 Iterations, force evaluations = 274 548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22826 | 0.22826 | 0.22826 | 0.0 | 88.00 Neigh | 0.0029371 | 0.0029371 | 0.0029371 | 0.0 | 1.13 Comm | 0.0069482 | 0.0069482 | 0.0069482 | 0.0 | 2.68 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.03 Modify | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.10 Other | | 0.02092 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 120136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120136 -395.02326 -395.02326 -9.9369169 -4.5723942 -13.551621 -11.686736 -395.02326 0 120200 -395.02326 -395.02326 0.72436704 0.48178741 0.80070166 0.89061205 -395.02326 0 120300 -395.02326 -395.02326 -0.11460352 -0.10285665 -0.14169931 -0.099254587 -395.02326 0 120400 -395.02326 -395.02326 0.026794041 0.027231068 -0.059167502 0.11231856 -395.02326 0 120500 -395.02326 -395.02326 -0.0056397192 -0.005836924 0.018498729 -0.029580963 -395.02326 0 120600 -395.02326 -395.02326 0.0036726356 0.012333503 -0.0046214374 0.0033058418 -395.02326 0 120700 -395.02326 -395.02326 0.00043887599 0.00086023083 -9.420715e-05 0.00055060429 -395.02326 0 120800 -395.02326 -395.02326 0.0012474574 0.001271478 0.0011076142 0.0013632801 -395.02326 0 120900 -395.02326 -395.02326 -1.8855154e-05 -1.5993665e-05 -2.3803672e-05 -1.6768124e-05 -395.02326 0 121000 -395.02326 -395.02326 -1.6497647e-08 -2.0336055e-08 -6.3630423e-09 -2.2793844e-08 -395.02326 0 121100 -395.02326 -395.02326 7.4589007e-11 -4.1142365e-10 -9.558401e-09 1.0193592e-08 -395.02326 0 121190 -395.02326 -395.02326 2.6665148e-10 6.4040119e-11 4.3384669e-10 3.0206763e-10 -395.02326 0 Loop time of 1.11726 on 1 procs for 1054 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.02325698 -395.023260362 -395.023260362 Force two-norm initial, final = 0.0226697 1.20542e-12 Force max component initial, final = 0.0162818 5.21247e-13 Final line search alpha, max atom move = 1 5.21247e-13 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 90.63 Neigh | 0.0023789 | 0.0023789 | 0.0023789 | 0.0 | 0.21 Comm | 0.025003 | 0.025003 | 0.025003 | 0.0 | 2.24 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.02 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.09 Other | | 0.07608 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 121190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121190 -395.02646 -395.02646 -11.632246 -5.3374828 -15.910766 -13.648489 -395.02646 0 121200 -395.02647 -395.02647 8.2930004 7.1410753 14.879847 2.8580787 -395.02647 0 121300 -395.02647 -395.02647 -0.36893133 -0.42827435 -0.746119 0.067599369 -395.02647 0 121400 -395.02647 -395.02647 -0.45539212 -0.34653681 -0.51380765 -0.50583189 -395.02647 0 121500 -395.02647 -395.02647 -0.023377624 0.1815893 -0.051645933 -0.20007624 -395.02647 0 121600 -395.02647 -395.02647 0.086896405 0.08855946 0.061442829 0.11068693 -395.02647 0 121700 -395.02647 -395.02647 0.0024644355 0.0012078134 0.0018320313 0.0043534619 -395.02647 0 121800 -395.02647 -395.02647 3.2429477e-05 -5.3515494e-06 4.1456313e-05 6.1183668e-05 -395.02647 0 121900 -395.02647 -395.02647 1.4205972e-07 1.1258846e-06 9.542164e-07 -1.6539219e-06 -395.02647 0 122000 -395.02647 -395.02647 1.0252861e-08 2.3716562e-08 2.1256816e-09 4.91634e-09 -395.02647 0 122100 -395.02647 -395.02647 1.717111e-09 5.9136522e-10 -2.2518337e-09 6.8118016e-09 -395.02647 0 Loop time of 0.861541 on 1 procs for 910 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 = -395.026463266 -395.026467618 -395.026467618 Force two-norm initial, final = 0.0265095 9.00245e-12 Force max component initial, final = 0.0191159 8.18391e-12 Final line search alpha, max atom move = 1 8.18391e-12 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76806 | 0.76806 | 0.76806 | 0.0 | 89.15 Neigh | 0.002176 | 0.002176 | 0.002176 | 0.0 | 0.25 Comm | 0.022076 | 0.022076 | 0.022076 | 0.0 | 2.56 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.02 Modify | 0.00086617 | 0.00086617 | 0.00086617 | 0.0 | 0.10 Other | | 0.0682 | | | 7.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 122100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122100 -395.03013 -395.03013 -13.330708 -6.275039 -18.180583 -15.536503 -395.03013 0 122200 -395.03013 -395.03013 -0.0025315035 -0.024071522 0.11203508 -0.09555807 -395.03013 0 122278 -395.03013 -395.03013 0.015846618 0.078378197 0.006017837 -0.036856181 -395.03013 0 Loop time of 0.166864 on 1 procs for 178 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.030125663 -395.030131118 -395.030131118 Force two-norm initial, final = 0.0302683 0.000108244 Force max component initial, final = 0.0218425 9.41628e-05 Final line search alpha, max atom move = 1 9.41628e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14653 | 0.14653 | 0.14653 | 0.0 | 87.81 Neigh | 0.002593 | 0.002593 | 0.002593 | 0.0 | 1.55 Comm | 0.0044708 | 0.0044708 | 0.0044708 | 0.0 | 2.68 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.02 Modify | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.09 Other | | 0.01309 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 122278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122278 -395.03423 -395.03423 -15.133341 -7.2832911 -20.457772 -17.658959 -395.03423 0 122300 -395.03423 -395.03423 0.15935997 0.27409503 0.66625657 -0.46227169 -395.03423 0 122400 -395.03423 -395.03423 -0.3115111 0.034972575 -0.53265056 -0.43685532 -395.03423 0 122500 -395.03423 -395.03423 0.040329712 0.028962586 0.034532603 0.057493946 -395.03423 0 122600 -395.03423 -395.03423 -0.00025007702 -0.00043790208 0.002370884 -0.002683213 -395.03423 0 122700 -395.03423 -395.03423 0.0034709196 0.0044381729 0.00066429351 0.0053102925 -395.03423 0 122800 -395.03423 -395.03423 5.1531398e-06 5.501694e-06 3.8363866e-05 -2.840614e-05 -395.03423 0 122900 -395.03423 -395.03423 3.2359794e-08 3.8038568e-08 3.4020083e-08 2.5020732e-08 -395.03423 0 122948 -395.03423 -395.03423 3.149307e-09 2.6268701e-09 1.3123106e-09 5.5087403e-09 -395.03423 0 Loop time of 0.703894 on 1 procs for 670 steps with 116 atoms 83.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.034226933 -395.034233695 -395.034233695 Force two-norm initial, final = 0.0342429 1.17155e-11 Force max component initial, final = 0.0245778 6.61805e-12 Final line search alpha, max atom move = 1 6.61805e-12 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63958 | 0.63958 | 0.63958 | 0.0 | 90.86 Neigh | 0.0021961 | 0.0021961 | 0.0021961 | 0.0 | 0.31 Comm | 0.015385 | 0.015385 | 0.015385 | 0.0 | 2.19 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.02 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.08 Other | | 0.04604 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 122948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122948 -395.03875 -395.03875 -16.998622 -8.5454674 -22.697583 -19.752814 -395.03875 0 123000 -395.03876 -395.03876 -1.7828712 0.41318621 -3.0078057 -2.7539942 -395.03876 0 123100 -395.03876 -395.03876 -0.05811821 0.043558274 -0.12644137 -0.091471537 -395.03876 0 123200 -395.03876 -395.03876 0.094451695 0.085946613 0.055053468 0.142355 -395.03876 0 123300 -395.03876 -395.03876 0.021137049 -0.23669523 0.056751664 0.24335471 -395.03876 0 123400 -395.03876 -395.03876 0.0036946294 0.0040485999 0.0027212064 0.0043140818 -395.03876 0 123500 -395.03876 -395.03876 -8.7736246e-05 -9.0594768e-05 -8.1954008e-05 -9.0659962e-05 -395.03876 0 123600 -395.03876 -395.03876 2.7025431e-05 3.2998276e-05 2.6830512e-05 2.1247504e-05 -395.03876 0 123700 -395.03876 -395.03876 -1.2424302e-08 -2.2552849e-08 -1.3014366e-08 -1.7056911e-09 -395.03876 0 123800 -395.03876 -395.03876 -1.976725e-08 -2.4810773e-08 -1.5136724e-08 -1.9354254e-08 -395.03876 0 123806 -395.03876 -395.03876 -2.8539902e-09 -2.7806983e-09 -1.8424498e-09 -3.9388224e-09 -395.03876 0 Loop time of 0.792312 on 1 procs for 858 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 = -395.03874826 -395.038756527 -395.038756527 Force two-norm initial, final = 0.0382518 8.66513e-12 Force max component initial, final = 0.0272679 4.73186e-12 Final line search alpha, max atom move = 1 4.73186e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70242 | 0.70242 | 0.70242 | 0.0 | 88.65 Neigh | 0.0051415 | 0.0051415 | 0.0051415 | 0.0 | 0.65 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 2.64 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.02 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.11 Other | | 0.0628 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15711 ave 15711 max 15711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15711 Ave neighs/atom = 135.44 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 : 123806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123806 -395.04367 -395.04367 -18.870677 -9.871149 -24.857573 -21.883308 -395.04367 0 123900 -395.04368 -395.04368 0.61955223 0.25403879 1.3707805 0.23383745 -395.04368 0 124000 -395.04368 -395.04368 0.0058753714 -0.10656851 0.086952353 0.037242274 -395.04368 0 124100 -395.04368 -395.04368 0.009209293 0.010285339 0.029724855 -0.012382315 -395.04368 0 124200 -395.04368 -395.04368 -0.01496955 0.013701943 -0.03274801 -0.025862584 -395.04368 0 124300 -395.04368 -395.04368 0.0014454526 -0.0060685065 0.0027265823 0.007678282 -395.04368 0 124400 -395.04368 -395.04368 0.00031878646 0.00029497001 0.00035882486 0.00030256451 -395.04368 0 124500 -395.04368 -395.04368 1.9838403e-05 2.1892316e-05 2.5895346e-05 1.1727547e-05 -395.04368 0 124592 -395.04368 -395.04368 1.9118008e-07 2.7116067e-07 1.6329307e-07 1.3908649e-07 -395.04368 0 Loop time of 0.897217 on 1 procs for 786 steps with 116 atoms 80.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.043669418 -395.04367931 -395.04367931 Force two-norm initial, final = 0.0422477 4.42935e-10 Force max component initial, final = 0.0298619 3.25741e-10 Final line search alpha, max atom move = 1 3.25741e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81534 | 0.81534 | 0.81534 | 0.0 | 90.87 Neigh | 0.004308 | 0.004308 | 0.004308 | 0.0 | 0.48 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 2.09 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.08 Other | | 0.05797 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 124592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124592 -395.04897 -395.04897 -20.903158 -11.371266 -27.019874 -24.318334 -395.04897 0 124600 -395.04898 -395.04898 1.3631959 2.3915529 2.6269334 -0.92889867 -395.04898 0 124700 -395.04898 -395.04898 -0.40314273 1.0060782 -1.2850172 -0.93048916 -395.04898 0 124800 -395.04898 -395.04898 0.1633431 0.011673743 0.45090982 0.027445735 -395.04898 0 124900 -395.04898 -395.04898 -0.068091633 0.1137083 -0.22610772 -0.09187548 -395.04898 0 125000 -395.04898 -395.04898 -0.0080661737 -0.021739329 -0.01445524 0.011996049 -395.04898 0 125050 -395.04898 -395.04898 -0.07196401 -0.013654483 -0.11402841 -0.08820914 -395.04898 0 Loop time of 0.46662 on 1 procs for 458 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 = -395.048968755 -395.048980694 -395.048980694 Force two-norm initial, final = 0.0465614 0.000176929 Force max component initial, final = 0.0324585 0.000136978 Final line search alpha, max atom move = 1 0.000136978 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41349 | 0.41349 | 0.41349 | 0.0 | 88.61 Neigh | 0.0040512 | 0.0040512 | 0.0040512 | 0.0 | 0.87 Comm | 0.011882 | 0.011882 | 0.011882 | 0.0 | 2.55 Output | 0.0001502 | 0.0001502 | 0.0001502 | 0.0 | 0.03 Modify | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.10 Other | | 0.03658 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 125050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125050 -395.05462 -395.05462 -22.977395 -13.034542 -29.162514 -26.735128 -395.05462 0 125100 -395.05464 -395.05464 0.075431912 0.12503218 1.1026091 -1.0013455 -395.05464 0 125200 -395.05464 -395.05464 -0.11925367 -0.80983656 -0.059764987 0.51184054 -395.05464 0 125300 -395.05464 -395.05464 -0.055657324 -0.033401608 -0.032274593 -0.10129577 -395.05464 0 125400 -395.05464 -395.05464 -0.006475473 0.036993054 0.062219956 -0.11863943 -395.05464 0 125500 -395.05464 -395.05464 0.010581909 0.0097355228 0.0087124012 0.013297803 -395.05464 0 125600 -395.05464 -395.05464 7.6371335e-05 3.0333582e-05 9.4380624e-05 0.0001043998 -395.05464 0 125700 -395.05464 -395.05464 9.6160544e-06 3.9971034e-06 -3.2240944e-06 2.8075154e-05 -395.05464 0 125800 -395.05464 -395.05464 -2.754069e-10 1.6143664e-08 -5.2398897e-10 -1.6445895e-08 -395.05464 0 125900 -395.05464 -395.05464 -1.0457434e-08 -1.0863844e-08 -4.373045e-10 -2.0071153e-08 -395.05464 0 125958 -395.05464 -395.05464 2.7110329e-10 1.474479e-09 8.7626437e-11 -7.4879556e-10 -395.05464 0 Loop time of 1.00891 on 1 procs for 908 steps with 116 atoms 81.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.054624636 -395.054638567 -395.054638567 Force two-norm initial, final = 0.0509044 2.64609e-12 Force max component initial, final = 0.0350312 1.77114e-12 Final line search alpha, max atom move = 1 1.77114e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90346 | 0.90346 | 0.90346 | 0.0 | 89.55 Neigh | 0.0021632 | 0.0021632 | 0.0021632 | 0.0 | 0.21 Comm | 0.021377 | 0.021377 | 0.021377 | 0.0 | 2.12 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.02 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.08 Other | | 0.08092 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 125958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125958 -395.06061 -395.06061 -24.991367 -14.871933 -30.993708 -29.108461 -395.06061 0 126000 -395.06063 -395.06063 -0.12371044 -0.02290462 -0.19655585 -0.15167085 -395.06063 0 126100 -395.06063 -395.06063 0.27093511 0.52720343 0.28947557 -0.0038736724 -395.06063 0 126200 -395.06063 -395.06063 0.15445135 0.11492562 0.2636095 0.084818929 -395.06063 0 126300 -395.06063 -395.06063 0.09439902 0.044561251 0.15204635 0.08658946 -395.06063 0 126400 -395.06063 -395.06063 -0.050706418 -0.076613144 -0.084011152 0.0085050413 -395.06063 0 126500 -395.06063 -395.06063 0.0072170296 0.010392135 0.0068518324 0.0044071212 -395.06063 0 126600 -395.06063 -395.06063 6.2854055e-05 5.63728e-05 5.3419597e-05 7.8769767e-05 -395.06063 0 126700 -395.06063 -395.06063 6.0840879e-08 1.2420883e-06 1.4307243e-06 -2.49029e-06 -395.06063 0 126800 -395.06063 -395.06063 -8.0078039e-10 -9.064574e-09 6.541941e-10 6.0080388e-09 -395.06063 0 126821 -395.06063 -395.06063 1.208068e-09 3.883781e-10 1.4216166e-09 1.8142093e-09 -395.06063 0 Loop time of 0.827614 on 1 procs for 863 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 = -395.060614042 -395.060630292 -395.060630292 Force two-norm initial, final = 0.0550458 3.06718e-12 Force max component initial, final = 0.0372294 2.17917e-12 Final line search alpha, max atom move = 1 2.17917e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74038 | 0.74038 | 0.74038 | 0.0 | 89.46 Neigh | 0.0036767 | 0.0036767 | 0.0036767 | 0.0 | 0.44 Comm | 0.020364 | 0.020364 | 0.020364 | 0.0 | 2.46 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.02 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.09 Other | | 0.06225 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 126821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126821 -395.06691 -395.06691 -27.318975 -16.911709 -32.990634 -32.054582 -395.06691 0 126900 -395.06693 -395.06693 -0.30580124 -0.77274344 0.52589253 -0.67055282 -395.06693 0 127000 -395.06693 -395.06693 -0.091544515 0.12013135 -0.47864473 0.083879832 -395.06693 0 127100 -395.06693 -395.06693 -0.039511325 -0.20568515 0.10711409 -0.019962919 -395.06693 0 127200 -395.06693 -395.06693 -0.042997964 -0.041863445 -0.042566049 -0.044564398 -395.06693 0 127300 -395.06693 -395.06693 -0.0083006502 -0.0070339894 -0.0096754282 -0.008192533 -395.06693 0 127400 -395.06693 -395.06693 -0.00027294442 -0.0011778973 -0.0051974036 0.0055564676 -395.06693 0 127500 -395.06693 -395.06693 -1.2752793e-05 7.7065089e-05 -0.00026723337 0.0001519099 -395.06693 0 127600 -395.06693 -395.06693 3.1725384e-06 3.0094019e-06 2.4460784e-06 4.0621348e-06 -395.06693 0 127700 -395.06693 -395.06693 -6.9115337e-09 -5.0827609e-09 -6.4422969e-09 -9.2095433e-09 -395.06693 0 127782 -395.06693 -395.06693 -2.8299659e-09 -1.0347273e-09 -2.6248637e-09 -4.8303067e-09 -395.06693 0 Loop time of 1.24585 on 1 procs for 961 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.066914053 -395.066933324 -395.066933324 Force two-norm initial, final = 0.0598956 7.86672e-12 Force max component initial, final = 0.0396265 5.80176e-12 Final line search alpha, max atom move = 1 5.80176e-12 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0889 | 1.0889 | 1.0889 | 0.0 | 87.41 Neigh | 0.0040078 | 0.0040078 | 0.0040078 | 0.0 | 0.32 Comm | 0.024353 | 0.024353 | 0.024353 | 0.0 | 1.95 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.02 Modify | 0.00094485 | 0.00094485 | 0.00094485 | 0.0 | 0.08 Other | | 0.1274 | | | 10.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 127782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127782 -395.0735 -395.0735 -29.70949 -19.140075 -34.877832 -35.110562 -395.0735 0 127800 -395.07352 -395.07352 1.3171975 1.6060589 1.03326 1.3122735 -395.07352 0 127900 -395.07353 -395.07353 -0.03489546 -0.06696287 0.042249608 -0.079973116 -395.07353 0 128000 -395.07353 -395.07353 0.12744092 0.30224524 0.19448821 -0.1144107 -395.07353 0 128100 -395.07353 -395.07353 0.034155085 0.0021236285 0.048108206 0.052233421 -395.07353 0 128200 -395.07353 -395.07353 -9.2722807e-05 4.3770194e-06 0.0025333862 -0.0028159316 -395.07353 0 128300 -395.07353 -395.07353 -1.5243112e-05 -9.2672226e-06 9.4745763e-05 -0.00013120787 -395.07353 0 128400 -395.07353 -395.07353 0.00011033611 0.00012443197 0.00010643913 0.00010013723 -395.07353 0 128500 -395.07353 -395.07353 1.0146038e-07 1.1913397e-07 9.3083596e-08 9.2163589e-08 -395.07353 0 128582 -395.07353 -395.07353 1.0741391e-08 -1.635759e-08 3.0071283e-08 1.8510481e-08 -395.07353 0 Loop time of 1.00146 on 1 procs for 800 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.073503622 -395.073526029 -395.073526029 Force two-norm initial, final = 0.0648567 4.88693e-11 Force max component initial, final = 0.0421709 3.61172e-11 Final line search alpha, max atom move = 1 3.61172e-11 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87059 | 0.87059 | 0.87059 | 0.0 | 86.93 Neigh | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.20 Comm | 0.021216 | 0.021216 | 0.021216 | 0.0 | 2.12 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.02 Modify | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.08 Other | | 0.1067 | | | 10.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128582 -395.08036 -395.08036 -31.985694 -21.560588 -36.524366 -37.872128 -395.08036 0 128600 -395.08038 -395.08038 0.89953644 1.0200276 0.81623458 0.86234713 -395.08038 0 128700 -395.08039 -395.08039 -0.45316612 -1.5026335 -0.14239525 0.28553036 -395.08039 0 128800 -395.08039 -395.08039 -0.28060499 -0.30808371 0.071182902 -0.60491418 -395.08039 0 128900 -395.08039 -395.08039 -0.079887033 -0.16343431 0.11067971 -0.1869065 -395.08039 0 129000 -395.08039 -395.08039 0.022022716 0.11459767 -0.018898551 -0.029630974 -395.08039 0 129100 -395.08039 -395.08039 0.00091860532 0.0039310359 -0.0095354781 0.0083602581 -395.08039 0 129200 -395.08039 -395.08039 -0.0014327751 -0.00010665616 -0.0011326027 -0.0030590664 -395.08039 0 129300 -395.08039 -395.08039 0.0033448242 0.0034613682 0.0033012892 0.0032718151 -395.08039 0 129400 -395.08039 -395.08039 2.2664675e-06 -2.5920802e-06 2.9198294e-06 6.4716532e-06 -395.08039 0 129500 -395.08039 -395.08039 -1.6089089e-07 -1.8736626e-07 -1.0410316e-07 -1.9120324e-07 -395.08039 0 129600 -395.08039 -395.08039 -4.8925295e-09 -9.1744824e-09 3.9676402e-10 -5.8998701e-09 -395.08039 0 129618 -395.08039 -395.08039 -1.2585266e-09 -1.274391e-09 -1.6783299e-09 -8.2285886e-10 -395.08039 0 Loop time of 1.20032 on 1 procs for 1036 steps with 116 atoms 87.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.080362108 -395.080387782 -395.080387782 Force two-norm initial, final = 0.0694986 5.93125e-12 Force max component initial, final = 0.0454856 2.01566e-12 Final line search alpha, max atom move = 1 2.01566e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0801 | 1.0801 | 1.0801 | 0.0 | 89.98 Neigh | 0.0029004 | 0.0029004 | 0.0029004 | 0.0 | 0.24 Comm | 0.027136 | 0.027136 | 0.027136 | 0.0 | 2.26 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0010343 | 0.0010343 | 0.0010343 | 0.0 | 0.09 Other | | 0.08898 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 129618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129618 -395.08747 -395.08747 -34.513007 -24.195228 -38.158868 -41.184924 -395.08747 0 129700 -395.0875 -395.0875 1.1590263 -0.012044257 1.7402583 1.7488647 -395.0875 0 129800 -395.0875 -395.0875 0.20072951 0.34796088 0.11598068 0.13824697 -395.0875 0 129900 -395.0875 -395.0875 0.30195511 0.21605743 0.43849015 0.25131775 -395.0875 0 130000 -395.0875 -395.0875 -0.1378874 -0.050936055 -0.19420498 -0.16852116 -395.0875 0 130100 -395.0875 -395.0875 -0.029463246 -0.0061090083 -0.027946553 -0.054334176 -395.0875 0 130200 -395.0875 -395.0875 -0.019699679 -0.0017873432 -0.030029348 -0.027282347 -395.0875 0 130300 -395.0875 -395.0875 -0.0056828755 -0.0013430066 -0.0094795858 -0.006226034 -395.0875 0 130394 -395.0875 -395.0875 0.028855218 0.026360065 0.027448924 0.032756665 -395.0875 0 Loop time of 0.753035 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 = -395.08746984 -395.087500079 -395.087500079 Force two-norm initial, final = 0.0747388 6.0347e-05 Force max component initial, final = 0.0494619 3.93388e-05 Final line search alpha, max atom move = 1 3.93388e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6689 | 0.6689 | 0.6689 | 0.0 | 88.83 Neigh | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.25 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 2.57 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.02 Modify | 0.00073528 | 0.00073528 | 0.00073528 | 0.0 | 0.10 Other | | 0.06205 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130394 -395.09481 -395.09481 -37.351635 -27.059368 -39.814751 -45.180786 -395.09481 0 130400 -395.09484 -395.09484 -4.9095389 -5.6638983 -4.6176412 -4.4470771 -395.09484 0 130500 -395.09485 -395.09485 -0.58340949 -0.046483388 -1.0542723 -0.64947278 -395.09485 0 130600 -395.09485 -395.09485 0.0023238312 0.0072275715 0.000374417 -0.00063049476 -395.09485 0 130700 -395.09485 -395.09485 -6.1979433e-05 0.00027698648 -0.00020031114 -0.00026261364 -395.09485 0 130756 -395.09485 -395.09485 9.4689805e-08 1.5608118e-07 3.6462566e-07 -2.3663742e-07 -395.09485 0 Loop time of 0.405068 on 1 procs for 362 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -395.094811817 -395.094847336 -395.094847336 Force two-norm initial, final = 0.0807399 4.2027e-08 Force max component initial, final = 0.0542579 1.14936e-08 Final line search alpha, max atom move = 0.5 5.74678e-09 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35083 | 0.35083 | 0.35083 | 0.0 | 86.61 Neigh | 0.008852 | 0.008852 | 0.008852 | 0.0 | 2.19 Comm | 0.010697 | 0.010697 | 0.010697 | 0.0 | 2.64 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.03 Modify | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.10 Other | | 0.03418 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3647 ave 3647 max 3647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 130756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130756 -395.10238 -395.10238 -40.134194 -30.20484 -41.211816 -48.985928 -395.10238 0 130800 -395.10242 -395.10242 -0.60776003 -0.9788832 0.43535014 -1.279747 -395.10242 0 130900 -395.10242 -395.10242 -0.29493239 -0.44080244 -0.11332906 -0.33066568 -395.10242 0 131000 -395.10242 -395.10242 0.32499811 0.37701298 0.25954804 0.33843331 -395.10242 0 131100 -395.10242 -395.10242 0.039885365 0.18448513 0.0096494602 -0.074478494 -395.10242 0 131200 -395.10242 -395.10242 -0.022726041 -0.022028945 -0.04886642 0.0027172419 -395.10242 0 131300 -395.10242 -395.10242 5.3533807e-06 -5.3805424e-06 -1.9915186e-05 4.135587e-05 -395.10242 0 131400 -395.10242 -395.10242 3.4001961e-05 1.0578485e-05 1.7361051e-05 7.4066346e-05 -395.10242 0 131500 -395.10242 -395.10242 4.1547907e-07 4.6782078e-07 -2.3311584e-07 1.0117323e-06 -395.10242 0 131600 -395.10242 -395.10242 1.4921675e-08 -3.1234353e-08 6.8455768e-08 7.5436109e-09 -395.10242 0 131700 -395.10242 -395.10242 1.2476262e-09 1.823038e-09 8.3705379e-10 1.0827869e-09 -395.10242 0 131768 -395.10242 -395.10242 4.4106861e-10 1.0450947e-10 -2.7071109e-10 1.4894075e-09 -395.10242 0 Loop time of 1.03872 on 1 procs for 1012 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 = -395.102376214 -395.102417629 -395.102417629 Force two-norm initial, final = 0.0865787 1.94981e-12 Force max component initial, final = 0.058824 1.78848e-12 Final line search alpha, max atom move = 1 1.78848e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91698 | 0.91698 | 0.91698 | 0.0 | 88.28 Neigh | 0.0065064 | 0.0065064 | 0.0065064 | 0.0 | 0.63 Comm | 0.027263 | 0.027263 | 0.027263 | 0.0 | 2.62 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.02 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.10 Other | | 0.08668 | | | 8.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 131768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131768 -395.11016 -395.11016 -42.997358 -33.570857 -42.416172 -53.005045 -395.11016 0 131800 -395.1102 -395.1102 1.4985034 1.1513822 1.4285283 1.9155997 -395.1102 0 131900 -395.1102 -395.1102 0.0031882611 -0.13644108 -0.44842903 0.5944349 -395.1102 0 132000 -395.1102 -395.1102 -0.067287162 -0.027227713 -0.085702404 -0.08893137 -395.1102 0 132100 -395.1102 -395.1102 5.6809155e-05 4.4760777e-05 0.00030819853 -0.00018253185 -395.1102 0 132200 -395.1102 -395.1102 -8.1917493e-09 -4.5572451e-07 -1.4092545e-07 5.7207471e-07 -395.1102 0 132300 -395.1102 -395.1102 -3.1654933e-10 2.1256836e-10 5.9377353e-09 -7.0999516e-09 -395.1102 0 132334 -395.1102 -395.1102 5.5046613e-09 6.7334424e-09 3.1051396e-09 6.6754018e-09 -395.1102 0 Loop time of 0.60847 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 = -395.110155757 -395.110204063 -395.110204063 Force two-norm initial, final = 0.0926559 1.2127e-11 Force max component initial, final = 0.0636463 8.08484e-12 Final line search alpha, max atom move = 1 8.08484e-12 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5309 | 0.5309 | 0.5309 | 0.0 | 87.25 Neigh | 0.0094812 | 0.0094812 | 0.0094812 | 0.0 | 1.56 Comm | 0.016219 | 0.016219 | 0.016219 | 0.0 | 2.67 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.02 Modify | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.09 Other | | 0.05117 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3640 ave 3640 max 3640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 132334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132334 -395.11815 -395.11815 -45.947942 -36.827449 -43.65801 -57.358367 -395.11815 0 132400 -395.1182 -395.1182 0.94998304 2.0838227 -1.6850148 2.4511412 -395.1182 0 132500 -395.1182 -395.1182 0.041661106 0.017279383 0.18579187 -0.078087932 -395.1182 0 132600 -395.1182 -395.1182 -0.025934073 -0.070125847 0.15598306 -0.16365943 -395.1182 0 132696 -395.1182 -395.1182 0.033887614 0.059338139 0.051355125 -0.0090304218 -395.1182 0 Loop time of 0.35092 on 1 procs for 362 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 = -395.118146932 -395.118202835 -395.118202835 Force two-norm initial, final = 0.0990577 9.56604e-05 Force max component initial, final = 0.068869 7.12424e-05 Final line search alpha, max atom move = 1 7.12424e-05 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30478 | 0.30478 | 0.30478 | 0.0 | 86.85 Neigh | 0.0077684 | 0.0077684 | 0.0077684 | 0.0 | 2.21 Comm | 0.0094726 | 0.0094726 | 0.0094726 | 0.0 | 2.70 Output | 6.1274e-05 | 6.1274e-05 | 6.1274e-05 | 0.0 | 0.02 Modify | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.10 Other | | 0.02849 | | | 8.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15687 ave 15687 max 15687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15687 Ave neighs/atom = 135.233 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 : 132696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132696 -395.12634 -395.12634 -48.05555 -39.00304 -44.682785 -60.480825 -395.12634 0 132700 -395.12638 -395.12638 -24.709235 -29.671225 -16.534013 -27.922466 -395.12638 0 132800 -395.1264 -395.1264 -1.2559824 -2.0092567 -0.819598 -0.93909239 -395.1264 0 132900 -395.1264 -395.1264 0.020491693 0.0602221 -0.037198514 0.038451493 -395.1264 0 132910 -395.1264 -395.1264 0.091166324 0.1146959 0.039829551 0.11897352 -395.1264 0 Loop time of 0.336341 on 1 procs for 214 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.12634071 -395.126400956 -395.126400956 Force two-norm initial, final = 0.103654 0.000242769 Force max component initial, final = 0.0726129 0.000142835 Final line search alpha, max atom move = 1 0.000142835 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29194 | 0.29194 | 0.29194 | 0.0 | 86.80 Neigh | 0.0087676 | 0.0087676 | 0.0087676 | 0.0 | 2.61 Comm | 0.0060282 | 0.0060282 | 0.0060282 | 0.0 | 1.79 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.02 Modify | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.06 Other | | 0.02935 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 132910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132910 -395.13471 -395.13471 -49.710084 -40.648862 -45.706426 -62.774965 -395.13471 0 133000 -395.13477 -395.13477 -0.68192216 0.46902791 -0.4707303 -2.0440641 -395.13477 0 133100 -395.13477 -395.13477 -0.30891538 0.059687652 -0.50909581 -0.47733799 -395.13477 0 133200 -395.13477 -395.13477 -0.29536029 -0.074055032 -0.62102929 -0.19099656 -395.13477 0 133300 -395.13477 -395.13477 0.011174521 0.0099615321 0.0090460138 0.014516018 -395.13477 0 133400 -395.13477 -395.13477 0.0095154167 0.010547438 0.01173699 0.0062618216 -395.13477 0 133500 -395.13477 -395.13477 0.0076440535 0.0045234656 0.0062140369 0.012194658 -395.13477 0 133600 -395.13477 -395.13477 0.0001754293 -0.00020586821 -9.6861188e-05 0.00082901729 -395.13477 0 133700 -395.13477 -395.13477 -6.1596905e-08 6.2532853e-06 -5.8592626e-06 -5.7881346e-07 -395.13477 0 133800 -395.13477 -395.13477 3.8163891e-08 2.9990653e-08 4.8048693e-07 -3.9598591e-07 -395.13477 0 133876 -395.13477 -395.13477 2.934967e-09 2.3945274e-08 -5.7601929e-09 -9.3801805e-09 -395.13477 0 Loop time of 1.08581 on 1 procs for 966 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.134710538 -395.134774275 -395.134774275 Force two-norm initial, final = 0.107229 3.43933e-11 Force max component initial, final = 0.0753617 2.87449e-11 Final line search alpha, max atom move = 1 2.87449e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95339 | 0.95339 | 0.95339 | 0.0 | 87.80 Neigh | 0.010003 | 0.010003 | 0.010003 | 0.0 | 0.92 Comm | 0.026639 | 0.026639 | 0.026639 | 0.0 | 2.45 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.02 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.10 Other | | 0.09455 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3646 ave 3646 max 3646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15686 ave 15686 max 15686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15686 Ave neighs/atom = 135.224 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 : 133876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133876 -395.14323 -395.14323 -50.975903 -41.954358 -46.522155 -64.451196 -395.14323 0 133900 -395.14329 -395.14329 -4.5781889 -2.3995102 -5.1439386 -6.1911178 -395.14329 0 134000 -395.14329 -395.14329 0.18896582 0.15714777 0.31364401 0.096105663 -395.14329 0 134100 -395.14329 -395.14329 0.070061473 0.081690606 0.00070320393 0.12779061 -395.14329 0 134200 -395.14329 -395.14329 0.016400926 0.052229081 -0.020052641 0.017026338 -395.14329 0 134219 -395.14329 -395.14329 -0.012627066 -0.040779701 0.00095588606 0.0019426172 -395.14329 0 Loop time of 0.529257 on 1 procs for 343 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.143228117 -395.143292645 -395.143292645 Force two-norm initial, final = 0.10992 6.47126e-05 Force max component initial, final = 0.0773682 4.89499e-05 Final line search alpha, max atom move = 1 4.89499e-05 Iterations, force evaluations = 343 686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46711 | 0.46711 | 0.46711 | 0.0 | 88.26 Neigh | 0.011616 | 0.011616 | 0.011616 | 0.0 | 2.19 Comm | 0.0097599 | 0.0097599 | 0.0097599 | 0.0 | 1.84 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.02 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.07 Other | | 0.04033 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 134219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134219 -395.15185 -395.15185 -51.241058 -42.040424 -47.191642 -64.49111 -395.15185 0 134300 -395.15191 -395.15191 -0.039566825 0.23935798 -1.7336225 1.3755641 -395.15191 0 134400 -395.15192 -395.15192 0.090720117 0.1994724 0.1358134 -0.063125443 -395.15192 0 134500 -395.15192 -395.15192 0.023388341 0.019964022 0.034404076 0.015796925 -395.15192 0 134600 -395.15192 -395.15192 0.0039256364 0.0081489311 -0.00049753128 0.0041255095 -395.15192 0 134700 -395.15192 -395.15192 6.1567991e-05 0.00025268163 -9.3585135e-05 2.5607478e-05 -395.15192 0 134800 -395.15192 -395.15192 4.8417195e-05 5.0835673e-05 3.5026948e-05 5.9388964e-05 -395.15192 0 134900 -395.15192 -395.15192 2.5839556e-05 -5.632836e-06 4.4824414e-05 3.8327091e-05 -395.15192 0 135000 -395.15192 -395.15192 -4.6783556e-08 -5.3536791e-08 -8.0545945e-08 -6.2679312e-09 -395.15192 0 135100 -395.15192 -395.15192 -2.6328863e-08 -6.646255e-10 -6.0265967e-08 -1.8055996e-08 -395.15192 0 135139 -395.15192 -395.15192 -4.154582e-10 2.3916379e-10 -1.3909095e-09 -9.4628923e-11 -395.15192 0 Loop time of 0.949621 on 1 procs for 920 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 = -395.151851635 -395.151915387 -395.151915387 Force two-norm initial, final = 0.110382 2.21294e-12 Force max component initial, final = 0.0774102 1.66943e-12 Final line search alpha, max atom move = 1 1.66943e-12 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83697 | 0.83697 | 0.83697 | 0.0 | 88.14 Neigh | 0.0080147 | 0.0080147 | 0.0080147 | 0.0 | 0.84 Comm | 0.024905 | 0.024905 | 0.024905 | 0.0 | 2.62 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.02 Modify | 0.00094247 | 0.00094247 | 0.00094247 | 0.0 | 0.10 Other | | 0.0786 | | | 8.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3639 ave 3639 max 3639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 135139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135139 -395.16053 -395.16053 -50.574349 -41.1164 -47.603206 -63.003439 -395.16053 0 135200 -395.16058 -395.16058 0.44883757 1.0699219 1.2500558 -0.97346497 -395.16058 0 135300 -395.16059 -395.16059 0.10364853 0.42242769 -0.20461333 0.093131226 -395.16059 0 135400 -395.16059 -395.16059 -0.058072038 -0.38401218 -0.10730899 0.31710505 -395.16059 0 135500 -395.16059 -395.16059 0.067670887 -0.010210974 0.22500273 -0.011779092 -395.16059 0 135600 -395.16059 -395.16059 0.0018445344 -0.0055208545 0.020516041 -0.0094615834 -395.16059 0 135700 -395.16059 -395.16059 0.012444879 0.015299001 0.018382453 0.0036531839 -395.16059 0 135800 -395.16059 -395.16059 0.0062243158 0.012657509 -0.0029324915 0.0089479297 -395.16059 0 135900 -395.16059 -395.16059 0.0003178312 0.0017599832 0.00040036471 -0.0012068543 -395.16059 0 136000 -395.16059 -395.16059 0.00035985785 0.00043207363 0.00037764965 0.00026985026 -395.16059 0 136100 -395.16059 -395.16059 2.137e-05 0.00013208881 4.2593589e-05 -0.0001105724 -395.16059 0 136200 -395.16059 -395.16059 7.6473204e-06 5.1384827e-05 9.0444038e-06 -3.748727e-05 -395.16059 0 136300 -395.16059 -395.16059 -3.3735917e-09 -1.9761409e-09 -2.7044848e-09 -5.4401494e-09 -395.16059 0 136368 -395.16059 -395.16059 -1.0498089e-08 -3.3788211e-09 -1.4469462e-08 -1.3645984e-08 -395.16059 0 Loop time of 1.26533 on 1 procs for 1229 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 = -395.160527187 -395.160586035 -395.160586035 Force two-norm initial, final = 0.108759 2.65986e-11 Force max component initial, final = 0.0756189 1.73657e-11 Final line search alpha, max atom move = 1 1.73657e-11 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1218 | 1.1218 | 1.1218 | 0.0 | 88.66 Neigh | 0.0086052 | 0.0086052 | 0.0086052 | 0.0 | 0.68 Comm | 0.032046 | 0.032046 | 0.032046 | 0.0 | 2.53 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.02 Modify | 0.0012779 | 0.0012779 | 0.0012779 | 0.0 | 0.10 Other | | 0.1013 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 136368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136368 -395.16919 -395.16919 -49.42078 -39.61585 -47.95098 -60.695509 -395.16919 0 136400 -395.16923 -395.16923 -3.0514623 -4.0472655 -0.80210637 -4.3050151 -395.16923 0 136500 -395.16924 -395.16924 -0.041916841 0.42938568 0.53391817 -1.0890544 -395.16924 0 136600 -395.16924 -395.16924 0.15589146 0.15017002 0.15219665 0.16530772 -395.16924 0 136700 -395.16924 -395.16924 0.018388648 0.094917671 0.058061816 -0.097813544 -395.16924 0 136800 -395.16924 -395.16924 0.01274668 0.016898689 0.010385131 0.010956219 -395.16924 0 136900 -395.16924 -395.16924 0.0031897579 0.014798021 -0.0013212263 -0.0039075213 -395.16924 0 136930 -395.16924 -395.16924 0.004638467 0.0040802907 0.0075679156 0.0022671947 -395.16924 0 Loop time of 0.554999 on 1 procs for 562 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 = -395.169186089 -395.169238849 -395.169238849 Force two-norm initial, final = 0.106081 1.0776e-05 Force max component initial, final = 0.0728435 9.08212e-06 Final line search alpha, max atom move = 1 9.08212e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48709 | 0.48709 | 0.48709 | 0.0 | 87.76 Neigh | 0.0070567 | 0.0070567 | 0.0070567 | 0.0 | 1.27 Comm | 0.014669 | 0.014669 | 0.014669 | 0.0 | 2.64 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.03 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.10 Other | | 0.0455 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 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 : 136930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136930 -395.17776 -395.17776 -48.029882 -38.017566 -48.063685 -58.008397 -395.17776 0 137000 -395.1778 -395.1778 -1.9410285 -3.6737065 -1.3158451 -0.83353393 -395.1778 0 137100 -395.17781 -395.17781 0.0040640142 -0.028599636 -0.11460045 0.15539213 -395.17781 0 137188 -395.17781 -395.17781 -0.024739498 0.01306071 -0.0044498873 -0.082829315 -395.17781 0 Loop time of 0.336841 on 1 procs for 258 steps with 116 atoms 84.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.177758851 -395.177805303 -395.177805303 Force two-norm initial, final = 0.102907 0.000107569 Force max component initial, final = 0.0696138 9.93976e-05 Final line search alpha, max atom move = 1 9.93976e-05 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28043 | 0.28043 | 0.28043 | 0.0 | 83.25 Neigh | 0.010518 | 0.010518 | 0.010518 | 0.0 | 3.12 Comm | 0.022496 | 0.022496 | 0.022496 | 0.0 | 6.68 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.09 Other | | 0.02306 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3645 ave 3645 max 3645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 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 : 137188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137188 -395.18618 -395.18618 -46.490675 -36.351409 -47.933282 -55.187333 -395.18618 0 137200 -395.18621 -395.18621 0.64503382 6.9440055 -4.4083854 -0.60051867 -395.18621 0 137300 -395.18622 -395.18622 0.23600808 0.34027569 0.24111272 0.12663583 -395.18622 0 137400 -395.18622 -395.18622 -0.35328784 -0.20761246 -0.29242875 -0.55982231 -395.18622 0 137500 -395.18622 -395.18622 0.050959109 0.063743953 0.061059816 0.028073557 -395.18622 0 137600 -395.18622 -395.18622 -0.001441244 -0.00036472969 -6.3136428e-05 -0.0038958659 -395.18622 0 137700 -395.18622 -395.18622 -0.00039094236 -0.00077368914 -0.0014230853 0.0010239473 -395.18622 0 137800 -395.18622 -395.18622 -6.1770158e-05 -5.7689499e-05 -7.5380275e-05 -5.2240701e-05 -395.18622 0 137900 -395.18622 -395.18622 1.8509753e-08 8.6837998e-08 1.1587545e-08 -4.2896284e-08 -395.18622 0 138000 -395.18622 -395.18622 -2.0203876e-08 -2.2147987e-08 -2.0288182e-08 -1.8175458e-08 -395.18622 0 138016 -395.18622 -395.18622 -5.438161e-09 1.2922654e-08 -4.5099289e-09 -2.4727208e-08 -395.18622 0 Loop time of 0.93435 on 1 procs for 828 steps with 116 atoms 89.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.186178268 -395.186218873 -395.186218873 Force two-norm initial, final = 0.0994618 3.64471e-11 Force max component initial, final = 0.066224 2.96714e-11 Final line search alpha, max atom move = 1 2.96714e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81949 | 0.81949 | 0.81949 | 0.0 | 87.71 Neigh | 0.0097013 | 0.0097013 | 0.0097013 | 0.0 | 1.04 Comm | 0.022345 | 0.022345 | 0.022345 | 0.0 | 2.39 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.02 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.09 Other | | 0.08182 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 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 : 138016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138016 -395.19438 -395.19438 -44.683532 -34.667189 -47.442499 -51.940907 -395.19438 0 138100 -395.19442 -395.19442 -0.37442036 -0.056663538 0.38634041 -1.4529379 -395.19442 0 138200 -395.19442 -395.19442 -0.1329558 0.040678556 -0.068874811 -0.37067116 -395.19442 0 138300 -395.19442 -395.19442 0.027815562 0.059715168 0.03524965 -0.011518132 -395.19442 0 138400 -395.19442 -395.19442 0.018887409 0.026653326 0.0071639744 0.022844927 -395.19442 0 138500 -395.19442 -395.19442 -0.0002341287 -0.00075897124 0.00021039224 -0.00015380712 -395.19442 0 138600 -395.19442 -395.19442 0.00024961068 -0.00011960142 0.001165492 -0.00029705857 -395.19442 0 138700 -395.19442 -395.19442 -2.3898769e-05 -4.6920387e-05 -3.9350242e-05 1.4574323e-05 -395.19442 0 138800 -395.19442 -395.19442 1.1620069e-08 1.1994034e-08 1.6199765e-08 6.6664088e-09 -395.19442 0 138900 -395.19442 -395.19442 -1.9138552e-08 -1.7669236e-08 -2.6747525e-08 -1.2998896e-08 -395.19442 0 139000 -395.19442 -395.19442 2.7505634e-09 3.8500476e-09 1.1730191e-09 3.2286234e-09 -395.19442 0 139013 -395.19442 -395.19442 -7.7664292e-09 -7.490933e-09 -9.8491564e-09 -5.959198e-09 -395.19442 0 Loop time of 1.24419 on 1 procs for 997 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.194383422 -395.194418296 -395.194418296 Force two-norm initial, final = 0.0954503 1.65955e-11 Force max component initial, final = 0.0623244 1.18176e-11 Final line search alpha, max atom move = 1 1.18176e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.084 | 1.084 | 1.084 | 0.0 | 87.13 Neigh | 0.0083747 | 0.0083747 | 0.0083747 | 0.0 | 0.67 Comm | 0.025618 | 0.025618 | 0.025618 | 0.0 | 2.06 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.02 Modify | 0.00093532 | 0.00093532 | 0.00093532 | 0.0 | 0.08 Other | | 0.125 | | | 10.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3638 ave 3638 max 3638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 Neighbor list builds = 20 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139013 -395.20232 -395.20232 -42.908922 -33.068504 -46.650328 -49.007934 -395.20232 0 139100 -395.20235 -395.20235 -1.5011806 0.15946958 -2.2021721 -2.4608394 -395.20235 0 139200 -395.20235 -395.20235 0.53447023 0.20328613 0.52135671 0.87876784 -395.20235 0 139300 -395.20235 -395.20235 0.013504416 0.26270712 -0.23696921 0.014775338 -395.20235 0 139400 -395.20235 -395.20235 0.029116228 0.053529304 0.032200165 0.0016192146 -395.20235 0 139500 -395.20235 -395.20235 0.00070716802 0.0068678039 0.0030148564 -0.0077611563 -395.20235 0 139600 -395.20235 -395.20235 0.00072109806 0.0011565077 0.0011319591 -0.00012517262 -395.20235 0 139655 -395.20235 -395.20235 -1.2031186e-05 -5.5411304e-05 7.6542959e-05 -5.7225214e-05 -395.20235 0 Loop time of 0.602052 on 1 procs for 642 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 = -395.202319298 -395.202349494 -395.202349494 Force two-norm initial, final = 0.091575 2.273e-07 Force max component initial, final = 0.0588016 9.1836e-08 Final line search alpha, max atom move = 1 9.1836e-08 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5271 | 0.5271 | 0.5271 | 0.0 | 87.55 Neigh | 0.0096269 | 0.0096269 | 0.0096269 | 0.0 | 1.60 Comm | 0.015811 | 0.015811 | 0.015811 | 0.0 | 2.63 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.10 Other | | 0.0488 | | | 8.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 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 : 139655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139655 -395.20994 -395.20994 -41.099007 -31.492221 -45.521893 -46.282906 -395.20994 0 139700 -395.20997 -395.20997 -0.085259478 -0.54596455 0.34061988 -0.050433757 -395.20997 0 139800 -395.20997 -395.20997 -0.33981036 -0.64035669 -0.022879748 -0.35619463 -395.20997 0 139900 -395.20997 -395.20997 0.18986242 0.12515262 0.25757586 0.18685878 -395.20997 0 140000 -395.20997 -395.20997 -0.071447101 -0.18832717 0.0032037644 -0.029217891 -395.20997 0 140100 -395.20997 -395.20997 -0.0035516578 -0.0034947072 -0.0019963661 -0.0051639001 -395.20997 0 140200 -395.20997 -395.20997 -0.0011565052 -0.0017865217 -0.001120196 -0.00056279792 -395.20997 0 140300 -395.20997 -395.20997 -5.8707031e-05 -1.5925696e-05 -1.7192908e-05 -0.00014300249 -395.20997 0 140400 -395.20997 -395.20997 6.1549819e-06 -3.5104768e-05 4.5531231e-05 8.038483e-06 -395.20997 0 140490 -395.20997 -395.20997 -3.0249214e-07 -3.4071933e-07 -3.1841365e-07 -2.4834346e-07 -395.20997 0 Loop time of 0.784339 on 1 procs for 835 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 = -395.209940536 -395.209966354 -395.209966354 Force two-norm initial, final = 0.087668 6.34901e-10 Force max component initial, final = 0.0555288 4.08764e-10 Final line search alpha, max atom move = 1 4.08764e-10 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69585 | 0.69585 | 0.69585 | 0.0 | 88.72 Neigh | 0.005873 | 0.005873 | 0.005873 | 0.0 | 0.75 Comm | 0.019894 | 0.019894 | 0.019894 | 0.0 | 2.54 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.02 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.09 Other | | 0.06183 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15712 ave 15712 max 15712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15712 Ave neighs/atom = 135.448 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 : 140490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140490 -395.21721 -395.21721 -38.963845 -29.754701 -43.960771 -43.176062 -395.21721 0 140500 -395.21722 -395.21722 -9.791597 -4.1276126 0.87968738 -26.126866 -395.21722 0 140600 -395.21723 -395.21723 1.4905799 1.7562404 2.582526 0.13297325 -395.21723 0 140700 -395.21723 -395.21723 -0.470397 -0.59560757 -0.22032267 -0.59526075 -395.21723 0 140800 -395.21723 -395.21723 0.045395517 -0.063152867 0.0099716612 0.18936776 -395.21723 0 140900 -395.21723 -395.21723 0.050248302 0.042435203 0.054849828 0.053459875 -395.21723 0 141000 -395.21723 -395.21723 0.020683811 0.024611146 0.021087449 0.016352839 -395.21723 0 141100 -395.21723 -395.21723 0.015548759 0.013545606 0.014551021 0.018549651 -395.21723 0 141200 -395.21723 -395.21723 -0.04072388 -0.042985889 -0.031622264 -0.047563488 -395.21723 0 141300 -395.21723 -395.21723 -0.00010899153 2.3223418e-05 -0.00037239799 2.2199994e-05 -395.21723 0 141400 -395.21723 -395.21723 -1.8497778e-07 -1.1741035e-05 -1.4316936e-05 2.5503038e-05 -395.21723 0 141500 -395.21723 -395.21723 6.3064025e-07 5.9860732e-07 5.9406242e-07 6.99251e-07 -395.21723 0 141556 -395.21723 -395.21723 -3.8483286e-12 1.9211878e-08 -4.2760944e-08 2.3537521e-08 -395.21723 0 Loop time of 1.13491 on 1 procs for 1066 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.217209054 -395.217231525 -395.217231525 Force two-norm initial, final = 0.0830717 6.9873e-11 Force max component initial, final = 0.0527399 5.12991e-11 Final line search alpha, max atom move = 1 5.12991e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0005 | 1.0005 | 1.0005 | 0.0 | 88.16 Neigh | 0.008141 | 0.008141 | 0.008141 | 0.0 | 0.72 Comm | 0.025342 | 0.025342 | 0.025342 | 0.0 | 2.23 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.02 Modify | 0.0009923 | 0.0009923 | 0.0009923 | 0.0 | 0.09 Other | | 0.09969 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 141556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141556 -395.2241 -395.2241 -36.983471 -28.185339 -42.259979 -40.505095 -395.2241 0 141600 -395.22411 -395.22411 -0.62193104 -2.9803924 -0.1192173 1.2338166 -395.22411 0 141700 -395.22412 -395.22412 -0.10914674 0.06015849 -0.36265675 -0.02494196 -395.22412 0 141800 -395.22412 -395.22412 -0.18174244 0.0093236124 -0.48760197 -0.066948967 -395.22412 0 141900 -395.22412 -395.22412 -0.1746132 -0.30659756 0.039160985 -0.25640303 -395.22412 0 142000 -395.22412 -395.22412 -0.00047342579 -0.026104012 0.013103933 0.011579801 -395.22412 0 142100 -395.22412 -395.22412 0.050086494 0.046728647 0.073899195 0.02963164 -395.22412 0 142200 -395.22412 -395.22412 -0.015482252 -0.015221597 -0.011130206 -0.020094952 -395.22412 0 142300 -395.22412 -395.22412 -0.001967727 0.00012022186 -0.006949042 0.00092563904 -395.22412 0 142400 -395.22412 -395.22412 -4.7250316e-06 -4.7280505e-06 -6.567216e-06 -2.8798284e-06 -395.22412 0 142500 -395.22412 -395.22412 -4.7075616e-08 -4.7022646e-09 4.2525782e-08 -1.7905037e-07 -395.22412 0 142504 -395.22412 -395.22412 -3.5958547e-08 -4.0143083e-08 -3.5214718e-08 -3.2517841e-08 -395.22412 0 Loop time of 1.03668 on 1 procs for 948 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.224095822 -395.22411516 -395.22411516 Force two-norm initial, final = 0.0788253 7.6611e-11 Force max component initial, final = 0.0506969 4.81551e-11 Final line search alpha, max atom move = 1 4.81551e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92426 | 0.92426 | 0.92426 | 0.0 | 89.16 Neigh | 0.0019021 | 0.0019021 | 0.0019021 | 0.0 | 0.18 Comm | 0.038489 | 0.038489 | 0.038489 | 0.0 | 3.71 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.02 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.08 Other | | 0.07095 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142504 -395.23058 -395.23058 -35.085485 -26.623878 -40.434377 -38.198199 -395.23058 0 142600 -395.23059 -395.23059 0.43197566 1.0072323 -0.25134788 0.54004261 -395.23059 0 142700 -395.23059 -395.23059 0.19497943 0.4257172 0.42372946 -0.26450837 -395.23059 0 142800 -395.23059 -395.23059 0.067586759 -0.032376115 0.20069793 0.03443846 -395.23059 0 142900 -395.23059 -395.23059 -0.28267605 -0.32003397 -0.26563985 -0.26235433 -395.23059 0 143000 -395.23059 -395.23059 0.013261796 0.011559902 0.014206352 0.014019133 -395.23059 0 143070 -395.23059 -395.23059 7.5923767e-05 0.00066929368 0.00080466623 -0.0012461886 -395.23059 0 Loop time of 0.581585 on 1 procs for 566 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 = -395.230577388 -395.23059424 -395.23059424 Force two-norm initial, final = 0.0747836 2.13148e-06 Force max component initial, final = 0.0485044 1.49487e-06 Final line search alpha, max atom move = 1 1.49487e-06 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5159 | 0.5159 | 0.5159 | 0.0 | 88.71 Neigh | 0.0029798 | 0.0029798 | 0.0029798 | 0.0 | 0.51 Comm | 0.014938 | 0.014938 | 0.014938 | 0.0 | 2.57 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.02 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.10 Other | | 0.04711 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 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 : 143070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143070 -395.23664 -395.23664 -33.190698 -25.034 -38.479936 -36.058158 -395.23664 0 143100 -395.23665 -395.23665 -1.3770637 -6.0472663 -1.0863477 3.0024231 -395.23665 0 143200 -395.23665 -395.23665 -0.10806405 -0.090053777 -0.15206032 -0.082078051 -395.23665 0 143300 -395.23665 -395.23665 -0.07607188 -0.084692487 -0.10345333 -0.040069828 -395.23665 0 143400 -395.23665 -395.23665 -0.019725821 -0.10250993 0.084626658 -0.041294192 -395.23665 0 143500 -395.23665 -395.23665 -0.011870325 -0.025736568 0.004485007 -0.014359413 -395.23665 0 143513 -395.23665 -395.23665 0.0032252938 0.0055441027 0.00039649514 0.0037352836 -395.23665 0 Loop time of 0.406504 on 1 procs for 443 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 = -395.236637316 -395.236652277 -395.236652277 Force two-norm initial, final = 0.0707642 1.28108e-05 Force max component initial, final = 0.0461578 6.65002e-06 Final line search alpha, max atom move = 1 6.65002e-06 Iterations, force evaluations = 443 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36126 | 0.36126 | 0.36126 | 0.0 | 88.87 Neigh | 0.001775 | 0.001775 | 0.001775 | 0.0 | 0.44 Comm | 0.010633 | 0.010633 | 0.010633 | 0.0 | 2.62 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.02 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.10 Other | | 0.03233 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143513 -395.24226 -395.24226 -31.14554 -23.455748 -36.394412 -33.586461 -395.24226 0 143600 -395.24228 -395.24228 -0.21406045 0.27978628 -1.3770504 0.45508278 -395.24228 0 143700 -395.24228 -395.24228 0.010059369 0.011538515 0.0082388327 0.010400761 -395.24228 0 143800 -395.24228 -395.24228 -0.0012861716 -0.0029057122 -0.00035642321 -0.00059637946 -395.24228 0 143900 -395.24228 -395.24228 -0.00066563554 -0.00056362987 -0.0007336315 -0.00069964526 -395.24228 0 144000 -395.24228 -395.24228 -1.0345892e-05 -8.0003458e-06 -1.4685872e-05 -8.351459e-06 -395.24228 0 144100 -395.24228 -395.24228 -6.701183e-08 -5.360494e-08 -6.8537743e-08 -7.8892808e-08 -395.24228 0 144155 -395.24228 -395.24228 4.4742799e-09 1.5882126e-09 4.9283994e-09 6.9062276e-09 -395.24228 0 Loop time of 0.576412 on 1 procs for 642 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 = -395.242264907 -395.242277888 -395.242277888 Force two-norm initial, final = 0.0663951 1.10539e-11 Force max component initial, final = 0.0436542 8.28365e-12 Final line search alpha, max atom move = 1 8.28365e-12 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51394 | 0.51394 | 0.51394 | 0.0 | 89.16 Neigh | 0.0014429 | 0.0014429 | 0.0014429 | 0.0 | 0.25 Comm | 0.015053 | 0.015053 | 0.015053 | 0.0 | 2.61 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.02 Modify | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.09 Other | | 0.0453 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15727 ave 15727 max 15727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15727 Ave neighs/atom = 135.578 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144155 -395.24745 -395.24745 -29.443998 -22.024585 -34.524571 -31.782837 -395.24745 0 144200 -395.24746 -395.24746 0.22578048 0.63179158 -0.085843317 0.13139318 -395.24746 0 144300 -395.24746 -395.24746 0.15782826 0.20108494 0.095561277 0.17683856 -395.24746 0 144400 -395.24746 -395.24746 -0.0048941609 -0.017418609 -0.031464223 0.03420035 -395.24746 0 144500 -395.24746 -395.24746 0.0041042875 -0.0045852389 0.0023374221 0.014560679 -395.24746 0 144600 -395.24746 -395.24746 -5.6622554e-05 -6.5896892e-05 -5.8963505e-05 -4.5007263e-05 -395.24746 0 144700 -395.24746 -395.24746 6.4668202e-10 2.3179975e-08 4.2475768e-08 -6.3715696e-08 -395.24746 0 144800 -395.24746 -395.24746 -5.917115e-10 -1.9507716e-09 -5.3868101e-09 5.5624472e-09 -395.24746 0 144873 -395.24746 -395.24746 -1.1682204e-09 -1.2102699e-09 -1.616035e-09 -6.7835633e-10 -395.24746 0 Loop time of 0.65606 on 1 procs for 718 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 = -395.247451966 -395.247463644 -395.247463644 Force two-norm initial, final = 0.0627975 3.17179e-12 Force max component initial, final = 0.0414096 1.93828e-12 Final line search alpha, max atom move = 1 1.93828e-12 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58464 | 0.58464 | 0.58464 | 0.0 | 89.11 Neigh | 0.0026035 | 0.0026035 | 0.0026035 | 0.0 | 0.40 Comm | 0.017269 | 0.017269 | 0.017269 | 0.0 | 2.63 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.02 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.09 Other | | 0.05079 | | | 7.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3637 ave 3637 max 3637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 144873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144873 -395.25219 -395.25219 -27.719069 -20.431187 -32.748123 -29.977898 -395.25219 0 144900 -395.2522 -395.2522 -4.1552714 -3.4211327 -5.0272155 -4.0174659 -395.2522 0 145000 -395.2522 -395.2522 0.079264168 0.89319632 -0.29956413 -0.35583968 -395.2522 0 145100 -395.2522 -395.2522 0.011880294 0.03612847 0.004123 -0.0046105867 -395.2522 0 145200 -395.2522 -395.2522 -0.019429065 -0.020294617 -0.014212268 -0.02378031 -395.2522 0 145300 -395.2522 -395.2522 0.0006219888 -4.864121e-05 0.0026866815 -0.00077207393 -395.2522 0 145400 -395.2522 -395.2522 -1.1242327e-05 -3.7922481e-06 7.3367714e-06 -3.7271504e-05 -395.2522 0 145500 -395.2522 -395.2522 -1.3680882e-05 -1.3802182e-05 -8.6111977e-06 -1.8629268e-05 -395.2522 0 145600 -395.2522 -395.2522 -3.4717859e-07 -3.4143765e-07 -3.9710804e-07 -3.0299007e-07 -395.2522 0 145700 -395.2522 -395.2522 6.6820206e-09 1.1989798e-08 -6.5860204e-09 1.4642284e-08 -395.2522 0 145774 -395.2522 -395.2522 3.1676851e-09 3.3093492e-09 6.89523e-10 5.5041832e-09 -395.2522 0 Loop time of 0.831365 on 1 procs for 901 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 = -395.252194318 -395.252204686 -395.252204686 Force two-norm initial, final = 0.0592002 8.35841e-12 Force max component initial, final = 0.0392773 6.60145e-12 Final line search alpha, max atom move = 1 6.60145e-12 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73987 | 0.73987 | 0.73987 | 0.0 | 89.00 Neigh | 0.0026643 | 0.0026643 | 0.0026643 | 0.0 | 0.32 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 2.63 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.02 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.10 Other | | 0.06596 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 145774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145774 -395.25649 -395.25649 -25.889645 -18.71625 -30.918715 -28.033968 -395.25649 0 145800 -395.2565 -395.2565 1.3372649 1.2855677 0.9812847 1.7449424 -395.2565 0 145900 -395.2565 -395.2565 0.63318009 0.6733247 1.6194943 -0.39327871 -395.2565 0 146000 -395.2565 -395.2565 0.42826132 1.0725946 0.26390145 -0.051712129 -395.2565 0 146100 -395.2565 -395.2565 -0.25922011 -0.26863133 -0.14168135 -0.36734764 -395.2565 0 146200 -395.2565 -395.2565 -0.005856708 -0.0052545383 0.0020746329 -0.014390219 -395.2565 0 146300 -395.2565 -395.2565 -0.0047789016 -0.0058511558 -0.00055101158 -0.0079345372 -395.2565 0 146400 -395.2565 -395.2565 -0.00131743 -0.0012191909 -0.0005056181 -0.002227481 -395.2565 0 146500 -395.2565 -395.2565 -2.6662881e-05 -1.6521602e-05 -3.5574218e-05 -2.7892823e-05 -395.2565 0 146600 -395.2565 -395.2565 2.9306916e-09 2.6888017e-09 7.1458845e-09 -1.0426115e-09 -395.2565 0 146678 -395.2565 -395.2565 2.4099596e-09 2.5028194e-09 6.7679037e-09 -2.0408442e-09 -395.2565 0 Loop time of 0.837026 on 1 procs for 904 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 = -395.256489379 -395.256498515 -395.256498515 Force two-norm initial, final = 0.0554014 1.12247e-11 Force max component initial, final = 0.0370818 8.11683e-12 Final line search alpha, max atom move = 1 8.11683e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74374 | 0.74374 | 0.74374 | 0.0 | 88.86 Neigh | 0.0032723 | 0.0032723 | 0.0032723 | 0.0 | 0.39 Comm | 0.022222 | 0.022222 | 0.022222 | 0.0 | 2.65 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.10 Other | | 0.06678 | | | 7.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 146678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146678 -395.26034 -395.26034 -24.052975 -16.854674 -29.098824 -26.205427 -395.26034 0 146700 -395.26034 -395.26034 6.3977268 -0.13499292 8.8694549 10.458718 -395.26034 0 146800 -395.26034 -395.26034 -0.265235 -0.10106061 -0.24302228 -0.45162211 -395.26034 0 146900 -395.26034 -395.26034 0.14356342 0.15034209 0.14338917 0.136959 -395.26034 0 147000 -395.26034 -395.26034 0.050546273 0.1102158 0.050670654 -0.0092476384 -395.26034 0 147100 -395.26034 -395.26034 0.0069083295 0.01374632 -0.021245362 0.02822403 -395.26034 0 147200 -395.26034 -395.26034 1.6739249e-05 1.3397814e-05 3.3469169e-05 3.3507646e-06 -395.26034 0 147236 -395.26034 -395.26034 5.2665925e-06 2.2706171e-05 -4.2235449e-06 -2.6828481e-06 -395.26034 0 Loop time of 0.529532 on 1 procs for 558 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 = -395.260335716 -395.26034383 -395.26034383 Force two-norm initial, final = 0.0516414 4.30074e-08 Force max component initial, final = 0.0348979 2.72303e-08 Final line search alpha, max atom move = 1 2.72303e-08 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46948 | 0.46948 | 0.46948 | 0.0 | 88.66 Neigh | 0.0027759 | 0.0027759 | 0.0027759 | 0.0 | 0.52 Comm | 0.013956 | 0.013956 | 0.013956 | 0.0 | 2.64 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.02 Modify | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.10 Other | | 0.04268 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 147236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147236 -395.26373 -395.26373 -22.138393 -14.751964 -27.327309 -24.335908 -395.26373 0 147300 -395.26374 -395.26374 -0.091369205 0.48991957 -0.77226347 0.0082362867 -395.26374 0 147400 -395.26374 -395.26374 0.15870181 0.55304448 0.45073794 -0.52767698 -395.26374 0 147500 -395.26374 -395.26374 -0.068248369 -0.064631817 -0.064381922 -0.075731368 -395.26374 0 147600 -395.26374 -395.26374 -0.0019826561 0.026969452 -0.023011028 -0.0099063923 -395.26374 0 147700 -395.26374 -395.26374 -0.00072060795 -0.0020684804 -0.001269279 0.0011759355 -395.26374 0 147800 -395.26374 -395.26374 -5.6021321e-05 -5.3725103e-05 -6.4274439e-05 -5.006442e-05 -395.26374 0 147900 -395.26374 -395.26374 -2.5289762e-05 -2.9891542e-05 -1.5279285e-05 -3.0698458e-05 -395.26374 0 147915 -395.26374 -395.26374 1.7676171e-06 1.9633101e-06 9.3188683e-07 2.4076545e-06 -395.26374 0 Loop time of 0.726429 on 1 procs for 679 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.263733314 -395.263740323 -395.263740323 Force two-norm initial, final = 0.0478004 5.00782e-09 Force max component initial, final = 0.0327722 2.88733e-09 Final line search alpha, max atom move = 1 2.88733e-09 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64364 | 0.64364 | 0.64364 | 0.0 | 88.60 Neigh | 0.0023899 | 0.0023899 | 0.0023899 | 0.0 | 0.33 Comm | 0.016946 | 0.016946 | 0.016946 | 0.0 | 2.33 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.02 Modify | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.08 Other | | 0.06272 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15719 ave 15719 max 15719 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15719 Ave neighs/atom = 135.509 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 : 147915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147915 -395.26668 -395.26668 -19.916002 -12.217313 -25.509911 -22.020783 -395.26668 0 148000 -395.26669 -395.26669 0.11585427 0.29680289 0.1242091 -0.073449183 -395.26669 0 148100 -395.26669 -395.26669 0.092185163 0.14174204 0.11501906 0.019794389 -395.26669 0 148200 -395.26669 -395.26669 -0.0090532272 0.00069620815 -0.0049655658 -0.022890324 -395.26669 0 148245 -395.26669 -395.26669 0.038906306 0.049204556 0.027697212 0.039817148 -395.26669 0 Loop time of 0.330554 on 1 procs for 330 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 = -395.266682059 -395.266688047 -395.266688047 Force two-norm initial, final = 0.0434331 8.40375e-05 Force max component initial, final = 0.0305918 5.90047e-05 Final line search alpha, max atom move = 1 5.90047e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29107 | 0.29107 | 0.29107 | 0.0 | 88.05 Neigh | 0.0033429 | 0.0033429 | 0.0033429 | 0.0 | 1.01 Comm | 0.0090899 | 0.0090899 | 0.0090899 | 0.0 | 2.75 Output | 5.9605e-05 | 5.9605e-05 | 5.9605e-05 | 0.0 | 0.02 Modify | 0.00032043 | 0.00032043 | 0.00032043 | 0.0 | 0.10 Other | | 0.02668 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15715 ave 15715 max 15715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15715 Ave neighs/atom = 135.474 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 : 148245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148245 -395.26918 -395.26918 -17.331708 -9.2477195 -23.535 -19.212405 -395.26918 0 148300 -395.26919 -395.26919 -0.34490514 -0.26234263 -0.44651381 -0.32585899 -395.26919 0 148400 -395.26919 -395.26919 -0.63602386 -0.26448807 -0.6543089 -0.98927459 -395.26919 0 148459 -395.26919 -395.26919 0.0051783781 0.007250458 0.017567635 -0.0092829585 -395.26919 0 Loop time of 0.196047 on 1 procs for 214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.269182059 -395.269186863 -395.269186863 Force two-norm initial, final = 0.0384771 3.56619e-05 Force max component initial, final = 0.0282226 2.10666e-05 Final line search alpha, max atom move = 1 2.10666e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17274 | 0.17274 | 0.17274 | 0.0 | 88.11 Neigh | 0.002568 | 0.002568 | 0.002568 | 0.0 | 1.31 Comm | 0.0051236 | 0.0051236 | 0.0051236 | 0.0 | 2.61 Output | 3.0756e-05 | 3.0756e-05 | 3.0756e-05 | 0.0 | 0.02 Modify | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.10 Other | | 0.01539 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15715 ave 15715 max 15715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15715 Ave neighs/atom = 135.474 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 : 148459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148459 -395.27123 -395.27123 -14.621132 -5.9612598 -21.592798 -16.30934 -395.27123 0 148500 -395.27124 -395.27124 -0.16908317 -0.65263307 0.46003644 -0.31465288 -395.27124 0 148600 -395.27124 -395.27124 0.22656045 0.23197985 0.23963226 0.20806923 -395.27124 0 148700 -395.27124 -395.27124 -0.055668555 0.03798546 -0.031307965 -0.17368316 -395.27124 0 148800 -395.27124 -395.27124 0.1219668 0.17696742 0.020888669 0.1680443 -395.27124 0 148809 -395.27124 -395.27124 -0.049436085 -0.036765454 0.021112091 -0.13265489 -395.27124 0 Loop time of 0.312328 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 = -395.271232543 -395.271236393 -395.271236393 Force two-norm initial, final = 0.0335687 0.000191028 Force max component initial, final = 0.025893 0.000159071 Final line search alpha, max atom move = 1 0.000159071 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27718 | 0.27718 | 0.27718 | 0.0 | 88.75 Neigh | 0.002161 | 0.002161 | 0.002161 | 0.0 | 0.69 Comm | 0.0082786 | 0.0082786 | 0.0082786 | 0.0 | 2.65 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.02 Modify | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.10 Other | | 0.02432 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15707 ave 15707 max 15707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15707 Ave neighs/atom = 135.405 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 : 148809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148809 -395.27283 -395.27283 -11.787832 -2.3598474 -19.648546 -13.355103 -395.27283 0 148900 -395.27284 -395.27284 -1.3507572 -1.4795235 -1.3376033 -1.2351448 -395.27284 0 149000 -395.27284 -395.27284 -0.63907068 -0.6670066 -0.62603652 -0.62416891 -395.27284 0 149095 -395.27284 -395.27284 0.0055358586 0.004200999 0.0037990923 0.0086074844 -395.27284 0 Loop time of 0.34739 on 1 procs for 286 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.272832474 -395.272835343 -395.272835343 Force two-norm initial, final = 0.0289279 2.05731e-05 Force max component initial, final = 0.023561 1.03213e-05 Final line search alpha, max atom move = 1 1.03213e-05 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31747 | 0.31747 | 0.31747 | 0.0 | 91.39 Neigh | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.33 Comm | 0.0070486 | 0.0070486 | 0.0070486 | 0.0 | 2.03 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.01 Modify | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.08 Other | | 0.02141 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 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 : 149095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149095 -395.27398 -395.27398 -8.7042948 1.7301144 -17.815252 -10.027747 -395.27398 0 149100 -395.27398 -395.27398 10.26074 20.212022 3.7327977 6.8374011 -395.27398 0 149200 -395.27398 -395.27398 0.53539755 0.6227032 0.5065161 0.47697336 -395.27398 0 149300 -395.27398 -395.27398 -0.14433454 -0.23782379 -0.25556416 0.060384336 -395.27398 0 149400 -395.27398 -395.27398 -0.015857707 -0.013351761 -0.021010827 -0.013210533 -395.27398 0 149450 -395.27398 -395.27398 0.00042051792 -7.4400315e-05 0.00068857453 0.00064737953 -395.27398 0 Loop time of 0.332712 on 1 procs for 355 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 = -395.2739796 -395.273981778 -395.273981778 Force two-norm initial, final = 0.0248407 5.48355e-06 Force max component initial, final = 0.0213623 1.12496e-06 Final line search alpha, max atom move = 1 1.12496e-06 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29673 | 0.29673 | 0.29673 | 0.0 | 89.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090568 | 0.0090568 | 0.0090568 | 0.0 | 2.72 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.02 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.10 Other | | 0.02651 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149450 -395.27467 -395.27467 -5.2160811 6.1176773 -15.761956 -6.0039647 -395.27467 0 149500 -395.27467 -395.27467 -0.044088072 -0.015702764 0.74665932 -0.86322078 -395.27467 0 149600 -395.27467 -395.27467 -0.028647119 -0.14140997 0.33261028 -0.27714167 -395.27467 0 149700 -395.27467 -395.27467 0.066758227 0.085625134 0.077717549 0.036931999 -395.27467 0 149800 -395.27467 -395.27467 0.051137805 0.032784274 0.073298077 0.047331065 -395.27467 0 149826 -395.27467 -395.27467 -0.0008880226 -0.011317372 0.0056241005 0.0030292037 -395.27467 0 Loop time of 0.357894 on 1 procs for 376 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 = -395.27467134 -395.274672827 -395.274672827 Force two-norm initial, final = 0.0216873 6.34303e-05 Force max component initial, final = 0.0189 1.63183e-05 Final line search alpha, max atom move = 1 1.63183e-05 Iterations, force evaluations = 376 752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31981 | 0.31981 | 0.31981 | 0.0 | 89.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095601 | 0.0095601 | 0.0095601 | 0.0 | 2.67 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.02 Modify | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.09 Other | | 0.0281 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3630 ave 3630 max 3630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 149826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149826 -395.2749 -395.2749 -1.6206409 10.803114 -13.79779 -1.8672467 -395.2749 0 149900 -395.27491 -395.27491 -0.12714522 -0.48989263 0.21683239 -0.10837543 -395.27491 0 150000 -395.27491 -395.27491 -0.075126615 -0.097539012 -0.06669264 -0.061148193 -395.27491 0 150100 -395.27491 -395.27491 -0.026308267 -0.017592826 -0.028848156 -0.03248382 -395.27491 0 150155 -395.27491 -395.27491 0.033149085 0.038484469 0.042359859 0.018602927 -395.27491 0 Loop time of 0.301796 on 1 procs for 329 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 = -395.274903812 -395.274905047 -395.274905047 Force two-norm initial, final = 0.0212668 9.0871e-05 Force max component initial, final = 0.0165446 5.07937e-05 Final line search alpha, max atom move = 1 5.07937e-05 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2696 | 0.2696 | 0.2696 | 0.0 | 89.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078163 | 0.0078163 | 0.0078163 | 0.0 | 2.59 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.03 Modify | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.11 Other | | 0.02397 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15703 ave 15703 max 15703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15703 Ave neighs/atom = 135.371 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:03:00 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 0 0) to (4.95441 2.86043 135.461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60588 5.72086 7.0066 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 1 32 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -394.86778 -394.86778 1402.2461 45.164175 45.164175 4116.41 -394.86778 0 100 -395.20812 -395.20812 -96.682464 81.743385 -155.57054 -216.22024 -395.20812 0 200 -395.21766 -395.21766 -5.2163245 -9.5743843 -8.9461525 2.8715632 -395.21766 0 300 -395.21904 -395.21904 3.2468631 -46.14336 -25.186374 81.070323 -395.21904 0 400 -395.21974 -395.21974 0.8542061 0.27178344 1.2209383 1.0698966 -395.21974 0 500 -395.21974 -395.21974 -0.90118142 -0.45460748 -1.0642686 -1.1846682 -395.21974 0 600 -395.21974 -395.21974 -0.10684275 -0.064440008 -0.38633722 0.13024899 -395.21974 0 700 -395.21974 -395.21974 0.057437306 0.087066858 0.013051422 0.072193639 -395.21974 0 800 -395.21974 -395.21974 -0.0014597264 0.012472711 0.0013832925 -0.018235183 -395.21974 0 900 -395.2828 -395.2828 295.27695 -36.784724 580.24398 342.3716 -395.2828 0 1000 -395.52344 -395.52344 -165.48981 -322.73716 -12.160336 -161.57193 -395.52344 0 1100 -395.58571 -395.58571 -153.8885 -225.79887 -65.216714 -170.6499 -395.58571 0 1200 -395.59808 -395.59808 -68.186237 105.17201 -173.50196 -136.22877 -395.59808 0 1300 -395.60053 -395.60053 18.049067 1.3352248 4.209717 48.60226 -395.60053 0 1400 -395.6112 -395.6112 -22.10245 11.900151 -86.492732 8.2852327 -395.6112 0 1500 -395.61257 -395.61257 93.196019 48.859941 104.31012 126.418 -395.61257 0 1600 -395.61287 -395.61287 -1.6959333 -2.1534559 -1.717 -1.2173439 -395.61287 0 1700 -395.61299 -395.61299 -3.5798437 -7.6073503 -5.6719176 2.5397368 -395.61299 0 1800 -395.613 -395.613 -1.6070433 -1.0962521 -3.0231822 -0.70169573 -395.613 0 1900 -395.61301 -395.61301 -0.44529681 -0.57881421 -0.68695798 -0.070118223 -395.61301 0 2000 -395.61301 -395.61301 -0.18570277 0.029674993 -0.46092205 -0.12586125 -395.61301 0 2100 -395.61301 -395.61301 0.083583428 -0.032478399 0.272436 0.010792682 -395.61301 0 2200 -395.61301 -395.61301 0.030380622 -0.026947394 0.053019804 0.065069457 -395.61301 0 2300 -395.61301 -395.61301 0.057415856 -0.0053847073 0.16568461 0.011947663 -395.61301 0 2400 -395.61301 -395.61301 -0.070164834 -0.029861189 -0.056252037 -0.12438128 -395.61301 0 2500 -395.61301 -395.61301 -0.023764645 -0.056081845 0.04411308 -0.05932517 -395.61301 0 2600 -395.61301 -395.61301 -0.010033975 -0.01458581 -0.0032331754 -0.012282939 -395.61301 0 2700 -395.61301 -395.61301 -0.0053173274 -0.0049636293 -0.007000495 -0.0039878577 -395.61301 0 2800 -395.61301 -395.61301 -0.0050787871 0.0025121749 -0.013405158 -0.0043433781 -395.61301 0 2900 -395.61301 -395.61301 -0.0043891187 -0.0017200767 -0.004530353 -0.0069169264 -395.61301 0 2921 -395.61301 -395.61301 0.00073349074 0.0037429232 0.00060792646 -0.0021503774 -395.61301 0 Loop time of 3.39844 on 1 procs for 2921 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 = -394.867779259 -395.613009862 -395.613009862 Force two-norm initial, final = 5.35815 9.49357e-06 Force max component initial, final = 4.93225 4.4818e-06 Final line search alpha, max atom move = 1 4.4818e-06 Iterations, force evaluations = 2921 5836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6385 | 2.6385 | 2.6385 | 0.0 | 77.64 Neigh | 0.39452 | 0.39452 | 0.39452 | 0.0 | 11.61 Comm | 0.10604 | 0.10604 | 0.10604 | 0.0 | 3.12 Output | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2587 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15511 ave 15511 max 15511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15511 Ave neighs/atom = 133.716 Neighbor list builds = 857 Dangerous builds = 556 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2921 -395.49629 -395.49629 50.000217 -610.82835 391.47802 369.35099 -395.49629 0 3000 -395.4994 -395.4994 -30.879597 -43.333924 16.899719 -66.204585 -395.4994 0 3100 -395.4996 -395.4996 2.1031101 -5.3113648 8.9569587 2.6637363 -395.4996 0 3200 -395.49969 -395.49969 -0.21527619 -0.97553914 -0.65770883 0.98741939 -395.49969 0 3300 -395.49971 -395.49971 -0.85004752 -0.98584969 -0.70714215 -0.8571507 -395.49971 0 3400 -395.49972 -395.49972 -0.42617973 -0.11036834 -0.42978113 -0.73838971 -395.49972 0 3500 -395.49972 -395.49972 1.2206921 0.61708365 3.4719339 -0.42694134 -395.49972 0 3600 -395.49973 -395.49973 1.2925732 2.5143298 -2.0197563 3.383146 -395.49973 0 3700 -395.49973 -395.49973 0.3196628 0.22515381 -0.099574247 0.83340884 -395.49973 0 3800 -395.49973 -395.49973 0.20193762 -0.023049823 0.5177146 0.11114808 -395.49973 0 3900 -395.49973 -395.49973 -0.84068199 -0.81086662 -1.5230113 -0.18816805 -395.49973 0 4000 -395.49973 -395.49973 0.0095490197 0.15734381 -0.19201808 0.063321332 -395.49973 0 4100 -395.49973 -395.49973 -0.062697917 -0.1245987 0.053664736 -0.11715978 -395.49973 0 4200 -395.49973 -395.49973 -0.13696905 -0.078940817 -0.072717457 -0.25924888 -395.49973 0 4300 -395.49973 -395.49973 -0.032733154 0.037008656 -0.036919045 -0.098289074 -395.49973 0 4400 -395.49973 -395.49973 0.096709341 0.15668048 0.28594897 -0.15250143 -395.49973 0 4500 -395.49973 -395.49973 -0.00035931063 0.0020461218 0.0046203409 -0.0077443946 -395.49973 0 4600 -395.49973 -395.49973 0.0010223768 -0.00051804183 0.0040051909 -0.00042001876 -395.49973 0 4700 -395.49973 -395.49973 -0.0060024446 -0.0056536256 -0.0055080834 -0.006845625 -395.49973 0 4800 -395.49973 -395.49973 0.00018067471 -0.0021437271 -0.001012608 0.0036983593 -395.49973 0 4863 -395.49973 -395.49973 1.7738944e-05 0.00035754619 0.00085593729 -0.0011602667 -395.49973 0 Loop time of 2.02578 on 1 procs for 1942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.496285677 -395.499730247 -395.499730247 Force two-norm initial, final = 0.979494 1.79354e-06 Force max component initial, final = 0.732178 1.39013e-06 Final line search alpha, max atom move = 1 1.39013e-06 Iterations, force evaluations = 1942 3884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7391 | 1.7391 | 1.7391 | 0.0 | 85.85 Neigh | 0.053419 | 0.053419 | 0.053419 | 0.0 | 2.64 Comm | 0.05732 | 0.05732 | 0.05732 | 0.0 | 2.83 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1756 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 116 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 : 4863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4863 -395.06537 -395.06537 1318.0068 357.45342 1384.8049 2211.7622 -395.06537 0 4900 -395.10826 -395.10826 58.234162 204.56878 -115.88088 86.014587 -395.10826 0 5000 -395.11279 -395.11279 -74.908993 -67.952274 -74.318751 -82.455953 -395.11279 0 5100 -395.11321 -395.11321 1.8117339 9.5082567 -7.2965898 3.2235347 -395.11321 0 5200 -395.11322 -395.11322 -0.0038061073 0.0036331436 -0.18681439 0.17176293 -395.11322 0 5300 -395.11322 -395.11322 -0.30261945 -0.79346063 -0.24485662 0.1304589 -395.11322 0 5400 -395.11322 -395.11322 -0.03960036 0.076801144 0.051770487 -0.24737271 -395.11322 0 5500 -395.11322 -395.11322 0.0071173325 0.013981605 0.016390042 -0.0090196499 -395.11322 0 5600 -395.11322 -395.11322 -1.4527259e-05 -0.0036486486 0.0040895272 -0.0004844604 -395.11322 0 5700 -395.11322 -395.11322 -4.4764189e-06 0.00010045723 9.2237813e-06 -0.00012311027 -395.11322 0 5800 -395.11322 -395.11322 5.0463095e-07 4.0711533e-06 -2.9747542e-06 4.1749366e-07 -395.11322 0 5900 -395.11322 -395.11322 8.2432686e-08 -3.3323645e-07 5.256142e-07 5.4920304e-08 -395.11322 0 6000 -395.11322 -395.11322 2.9411063e-08 6.8414157e-08 -3.0761438e-08 5.0580469e-08 -395.11322 0 6061 -395.11322 -395.11322 1.8395542e-09 6.9134625e-12 3.2765225e-09 2.2352266e-09 -395.11322 0 Loop time of 1.26042 on 1 procs for 1198 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.065368513 -395.113217997 -395.113217997 Force two-norm initial, final = 3.20559 4.86033e-12 Force max component initial, final = 2.65138 3.93432e-12 Final line search alpha, max atom move = 1 3.93432e-12 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0554 | 1.0554 | 1.0554 | 0.0 | 83.74 Neigh | 0.066429 | 0.066429 | 0.066429 | 0.0 | 5.27 Comm | 0.035678 | 0.035678 | 0.035678 | 0.0 | 2.83 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.02 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.10 Other | | 0.1014 | | | 8.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 149 Dangerous builds = 88 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6061 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6061 -395.11295 -395.11295 -3.1900752 -3.9627694 -7.555819 1.9483628 -395.11295 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6061 -395.11295 -395.11295 -3.1900752 -3.9627694 -7.555819 1.9483628 -395.11295 0 6100 -395.11295 -395.11295 -0.038697769 0.1488626 -0.39794902 0.13299311 -395.11295 0 6200 -395.11295 -395.11295 0.041313667 0.023612048 0.059031187 0.041297765 -395.11295 0 6300 -395.11295 -395.11295 -0.029591369 -0.026772838 -0.031003284 -0.030997985 -395.11295 0 6400 -395.11295 -395.11295 0.005263758 0.0062366943 0.0059624246 0.003592155 -395.11295 0 6500 -395.11295 -395.11295 -0.0004889557 -0.00054391439 -0.00062509439 -0.00029785831 -395.11295 0 6506 -395.11295 -395.11295 -8.9649262e-06 -6.7613366e-05 5.5092873e-05 -1.4374285e-05 -395.11295 0 Loop time of 0.456761 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 = -395.112945032 -395.11294541 -395.11294541 Force two-norm initial, final = 0.0106727 1.12498e-07 Force max component initial, final = 0.00907742 8.12293e-08 Final line search alpha, max atom move = 1 8.12293e-08 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40485 | 0.40485 | 0.40485 | 0.0 | 88.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012078 | 0.012078 | 0.012078 | 0.0 | 2.64 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.02 Modify | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.11 Other | | 0.03927 | | | 8.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6506 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6506 -395.1128 -395.1128 -3.6111536 -4.203594 -8.130014 1.5001472 -395.1128 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6506 -395.1128 -395.1128 -3.6111536 -4.203594 -8.130014 1.5001472 -395.1128 0 6600 -395.1128 -395.1128 -0.12859709 -0.11373647 -0.24424221 -0.027812578 -395.1128 0 6700 -395.1128 -395.1128 -0.031850871 -0.025570152 -0.024601286 -0.045381174 -395.1128 0 6800 -395.1128 -395.1128 6.4177803e-06 -0.00030926576 0.00093650717 -0.00060798807 -395.1128 0 6900 -395.1128 -395.1128 -7.925119e-08 -1.8157166e-06 -1.7173082e-06 3.2952712e-06 -395.1128 0 7000 -395.1128 -395.1128 -1.6004021e-08 -3.6500556e-09 -3.4061706e-09 -4.0955838e-08 -395.1128 0 7016 -395.1128 -395.1128 -6.956305e-09 -1.3255515e-08 -4.0719925e-09 -3.5414078e-09 -395.1128 0 Loop time of 0.527481 on 1 procs for 510 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112796742 -395.112797179 -395.112797179 Force two-norm initial, final = 0.0113146 1.80694e-11 Force max component initial, final = 0.00976719 1.59248e-11 Final line search alpha, max atom move = 1 1.59248e-11 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46744 | 0.46744 | 0.46744 | 0.0 | 88.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013632 | 0.013632 | 0.013632 | 0.0 | 2.58 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.02 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.11 Other | | 0.04571 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7016 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7016 -395.11277 -395.11277 -4.0931271 -4.4573843 -8.7394066 0.91740971 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7016 -395.11277 -395.11277 -4.0931271 -4.4573843 -8.7394066 0.91740971 -395.11277 0 7100 -395.11277 -395.11277 -0.39255608 -0.11363479 -0.42091214 -0.64312129 -395.11277 0 7200 -395.11277 -395.11277 0.0058214282 0.007669334 0.0049544856 0.0048404648 -395.11277 0 7300 -395.11277 -395.11277 -0.00047521806 0.00018684677 -0.0010845432 -0.00052795777 -395.11277 0 7400 -395.11277 -395.11277 -0.00039303683 0.0010186358 -0.0040732514 0.0018755051 -395.11277 0 7401 -395.11277 -395.11277 -0.00016392231 -0.00021160373 4.0107704e-05 -0.00032027092 -395.11277 0 Loop time of 0.396211 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112771401 -395.112771909 -395.112771909 Force two-norm initial, final = 0.0120246 1.2936e-06 Force max component initial, final = 0.0104992 3.84758e-07 Final line search alpha, max atom move = 1 3.84758e-07 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35074 | 0.35074 | 0.35074 | 0.0 | 88.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010386 | 0.010386 | 0.010386 | 0.0 | 2.62 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.03 Modify | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.10 Other | | 0.03459 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7401 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7401 -395.11287 -395.11287 -4.5023206 -4.6866053 -9.2916783 0.47132187 -395.11287 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7401 -395.11287 -395.11287 -4.5023206 -4.6866053 -9.2916783 0.47132187 -395.11287 0 7500 -395.11287 -395.11287 -0.26287032 -0.045846162 -0.3901567 -0.35260812 -395.11287 0 7590 -395.11287 -395.11287 -0.044975295 -0.037176448 -0.090850433 -0.0068990054 -395.11287 0 Loop time of 0.209966 on 1 procs for 189 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112867475 -395.112868063 -395.112868063 Force two-norm initial, final = 0.0127165 0.000121757 Force max component initial, final = 0.0111626 0.000109144 Final line search alpha, max atom move = 1 0.000109144 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18545 | 0.18545 | 0.18545 | 0.0 | 88.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056705 | 0.0056705 | 0.0056705 | 0.0 | 2.70 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.10 Other | | 0.01863 | | | 8.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7590 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7590 -395.1128 -395.1128 2.3546273 2.3350408 4.698204 0.030636945 -395.1128 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7590 -395.1128 -395.1128 2.3546273 2.3350408 4.698204 0.030636945 -395.1128 0 7600 -395.1128 -395.1128 -0.067648585 -0.13843153 0.091755378 -0.1562696 -395.1128 0 7700 -395.1128 -395.1128 -0.0070014438 -0.010167553 0.0085247955 -0.019361574 -395.1128 0 7800 -395.1128 -395.1128 -0.0073026308 -0.0038075912 -0.011181405 -0.0069188963 -395.1128 0 7900 -395.1128 -395.1128 -0.01122967 -0.016231185 -0.02199444 0.0045366166 -395.1128 0 8000 -395.1128 -395.1128 0.00080156042 0.00095089738 0.00074921708 0.00070456681 -395.1128 0 8100 -395.1128 -395.1128 2.0053462e-06 -2.9901499e-07 7.3520159e-07 5.579852e-06 -395.1128 0 8200 -395.1128 -395.1128 1.2997664e-08 -6.2134906e-08 -2.5094203e-07 3.5206993e-07 -395.1128 0 8272 -395.1128 -395.1128 -1.5955525e-08 -2.7859793e-08 -2.4375267e-08 4.3684853e-09 -395.1128 0 Loop time of 0.68805 on 1 procs for 682 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112804751 -395.11280491 -395.11280491 Force two-norm initial, final = 0.00641638 4.54864e-11 Force max component initial, final = 0.00564418 3.34694e-11 Final line search alpha, max atom move = 1 3.34694e-11 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61033 | 0.61033 | 0.61033 | 0.0 | 88.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018128 | 0.018128 | 0.018128 | 0.0 | 2.63 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.02 Modify | 0.00072956 | 0.00072956 | 0.00072956 | 0.0 | 0.11 Other | | 0.05874 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8272 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8272 -395.11277 -395.11277 2.2498642 2.3044251 4.6148046 -0.16963711 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8272 -395.11277 -395.11277 2.2498642 2.3044251 4.6148046 -0.16963711 -395.11277 0 8300 -395.11277 -395.11277 0.019183098 0.013801502 -0.0020008336 0.045748626 -395.11277 0 8400 -395.11277 -395.11277 0.082195321 0.094829576 0.11644943 0.03530696 -395.11277 0 8500 -395.11277 -395.11277 0.00053396254 0.00085058471 0.0001945503 0.00055675262 -395.11277 0 8600 -395.11277 -395.11277 1.270808e-05 1.9438004e-05 1.7823603e-05 8.6263224e-07 -395.11277 0 8700 -395.11277 -395.11277 2.8943025e-08 -2.5675621e-07 1.1932959e-07 2.2425569e-07 -395.11277 0 8800 -395.11277 -395.11277 5.404059e-09 5.6903245e-10 5.873824e-09 9.7693206e-09 -395.11277 0 8808 -395.11277 -395.11277 -2.4512421e-09 -1.9550058e-09 -1.1200156e-09 -4.278705e-09 -395.11277 0 Loop time of 0.521848 on 1 procs for 536 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 = -395.112771762 -395.112771909 -395.112771909 Force two-norm initial, final = 0.00630897 7.02274e-12 Force max component initial, final = 0.00554401 5.14027e-12 Final line search alpha, max atom move = 1 5.14027e-12 Iterations, force evaluations = 536 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46367 | 0.46367 | 0.46367 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013579 | 0.013579 | 0.013579 | 0.0 | 2.60 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.02 Modify | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.10 Other | | 0.04395 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8808 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8808 -395.11277 -395.11277 2.1551652 2.2559585 4.4849773 -0.27544028 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8808 -395.11277 -395.11277 2.1551652 2.2559585 4.4849773 -0.27544028 -395.11277 0 8900 -395.11277 -395.11277 -0.012510945 -0.023638369 -0.019096787 0.0052023204 -395.11277 0 9000 -395.11277 -395.11277 -0.01413618 -0.0061981798 -0.020732709 -0.015477653 -395.11277 0 9100 -395.11277 -395.11277 -0.00040513883 0.00080812159 -0.0015569316 -0.00046660647 -395.11277 0 9200 -395.11277 -395.11277 -4.3214859e-06 5.2766981e-05 -6.9730437e-05 3.9989983e-06 -395.11277 0 9300 -395.11277 -395.11277 -2.1894656e-06 -2.902155e-06 -1.3757995e-06 -2.2904423e-06 -395.11277 0 9400 -395.11277 -395.11277 -3.0321463e-09 -3.1261812e-09 -1.9309461e-09 -4.0393115e-09 -395.11277 0 9441 -395.11277 -395.11277 -1.5720859e-09 2.5805953e-09 -4.5797115e-09 -2.7171417e-09 -395.11277 0 Loop time of 0.606819 on 1 procs for 633 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 = -395.112769132 -395.112769269 -395.112769269 Force two-norm initial, final = 0.00614498 7.93047e-12 Force max component initial, final = 0.00538806 5.50187e-12 Final line search alpha, max atom move = 1 5.50187e-12 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53956 | 0.53956 | 0.53956 | 0.0 | 88.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015709 | 0.015709 | 0.015709 | 0.0 | 2.59 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.02 Modify | 0.00063729 | 0.00063729 | 0.00063729 | 0.0 | 0.11 Other | | 0.05079 | | | 8.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9441 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9441 -395.1128 -395.1128 2.043206 2.188343 4.335552 -0.39427713 -395.1128 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9441 -395.1128 -395.1128 2.043206 2.188343 4.335552 -0.39427713 -395.1128 0 9500 -395.1128 -395.1128 0.021709527 0.02788152 0.007092476 0.030154586 -395.1128 0 9600 -395.1128 -395.1128 0.0050628329 0.02241453 -0.0065846975 -0.00064133401 -395.1128 0 9700 -395.1128 -395.1128 0.00014406702 0.00012142856 0.00061114702 -0.00030037453 -395.1128 0 9800 -395.1128 -395.1128 0.00023825153 0.0011185253 -0.00035796042 -4.5810308e-05 -395.1128 0 9900 -395.1128 -395.1128 -1.3147739e-07 -2.4418643e-07 -3.2389004e-07 1.7364429e-07 -395.1128 0 9929 -395.1128 -395.1128 -1.0173771e-07 -6.9078912e-08 -5.9763317e-08 -1.763709e-07 -395.1128 0 Loop time of 0.480434 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 = -395.112797053 -395.112797179 -395.112797179 Force two-norm initial, final = 0.00595367 2.7731e-10 Force max component initial, final = 0.00520857 2.11887e-10 Final line search alpha, max atom move = 1 2.11887e-10 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42664 | 0.42664 | 0.42664 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012477 | 0.012477 | 0.012477 | 0.0 | 2.60 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.02 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.11 Other | | 0.0407 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9929 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9929 -395.11278 -395.11278 -0.98622382 -1.0824748 -2.1300498 0.2538532 -395.11278 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9929 -395.11278 -395.11278 -0.98622382 -1.0824748 -2.1300498 0.2538532 -395.11278 0 10000 -395.11278 -395.11278 -0.018771008 0.0036148138 -0.063980202 0.0040523652 -395.11278 0 10100 -395.11278 -395.11278 -0.010334942 -0.015307953 -0.014182155 -0.0015147194 -395.11278 0 10200 -395.11278 -395.11278 -0.0019756789 0.00046375327 -0.0037150962 -0.0026756938 -395.11278 0 10300 -395.11278 -395.11278 -0.0071830843 -0.0085356366 -0.0057659159 -0.0072477004 -395.11278 0 10400 -395.11278 -395.11278 0.0003664992 0.0003356596 0.00045102281 0.00031281518 -395.11278 0 10500 -395.11278 -395.11278 9.0007872e-07 3.586987e-07 2.7460677e-06 -4.0453019e-07 -395.11278 0 10600 -395.11278 -395.11278 -5.1131491e-07 -1.0729184e-06 -6.2526523e-07 1.6423893e-07 -395.11278 0 10700 -395.11278 -395.11278 4.0586275e-09 -1.9057146e-08 1.7864845e-08 1.3368184e-08 -395.11278 0 10800 -395.11278 -395.11278 5.4901257e-09 4.5225563e-09 5.3084513e-09 6.6393693e-09 -395.11278 0 10900 -395.11278 -395.11278 -3.1248884e-09 -3.6556872e-09 -9.6725439e-10 -4.7517235e-09 -395.11278 0 10964 -395.11278 -395.11278 1.9246011e-09 6.7994142e-09 -2.322321e-09 1.2967099e-09 -395.11278 0 Loop time of 1.0175 on 1 procs for 1035 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 = -395.112779367 -395.112779397 -395.112779397 Force two-norm initial, final = 0.00293388 8.86482e-12 Force max component initial, final = 0.00255897 8.16858e-12 Final line search alpha, max atom move = 1 8.16858e-12 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90347 | 0.90347 | 0.90347 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026606 | 0.026606 | 0.026606 | 0.0 | 2.61 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.0010514 | 0.0010514 | 0.0010514 | 0.0 | 0.10 Other | | 0.08616 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10964 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10964 -395.11277 -395.11277 -1.0340939 -1.1164898 -2.1875132 0.20172133 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10964 -395.11277 -395.11277 -1.0340939 -1.1164898 -2.1875132 0.20172133 -395.11277 0 11000 -395.11277 -395.11277 -0.0076843122 -0.0044920948 -0.017938233 -0.00062260867 -395.11277 0 11100 -395.11277 -395.11277 -0.0096247639 -0.020687537 -0.0070123109 -0.0011744433 -395.11277 0 11200 -395.11277 -395.11277 -0.010181384 -0.00043626001 -0.0056698732 -0.024438019 -395.11277 0 11300 -395.11277 -395.11277 -0.0044088399 -0.010172425 -0.0039975497 0.00094345444 -395.11277 0 11400 -395.11277 -395.11277 -4.8021475e-05 -3.2685146e-06 -3.5280896e-05 -0.00010551501 -395.11277 0 11500 -395.11277 -395.11277 -2.6516775e-07 -1.6837371e-07 -3.5528333e-07 -2.718462e-07 -395.11277 0 11600 -395.11277 -395.11277 3.4903193e-09 3.9434451e-09 3.9408406e-09 2.5866721e-09 -395.11277 0 11668 -395.11277 -395.11277 2.3642428e-09 2.2544918e-09 2.236985e-09 2.6012516e-09 -395.11277 0 Loop time of 0.713177 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112769237 -395.112769269 -395.112769269 Force two-norm initial, final = 0.00300903 5.29774e-12 Force max component initial, final = 0.002628 3.12504e-12 Final line search alpha, max atom move = 1 3.12504e-12 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63227 | 0.63227 | 0.63227 | 0.0 | 88.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018496 | 0.018496 | 0.018496 | 0.0 | 2.59 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.02 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.12 Other | | 0.06142 | | | 8.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11668 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11668 -395.11277 -395.11277 -1.0462042 -1.1074467 -2.212863 0.18169722 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11668 -395.11277 -395.11277 -1.0462042 -1.1074467 -2.212863 0.18169722 -395.11277 0 11700 -395.11277 -395.11277 -0.020327238 -0.018920931 -0.018450827 -0.023609955 -395.11277 0 11800 -395.11277 -395.11277 -0.0067123055 -0.0046320399 -0.0083945356 -0.0071103411 -395.11277 0 11876 -395.11277 -395.11277 -0.015206559 -0.011670821 -0.020077759 -0.013871096 -395.11277 0 Loop time of 0.199224 on 1 procs for 208 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 = -395.112766751 -395.112766784 -395.112766784 Force two-norm initial, final = 0.00303019 3.32392e-05 Force max component initial, final = 0.00265845 2.41207e-05 Final line search alpha, max atom move = 1 2.41207e-05 Iterations, force evaluations = 208 416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17713 | 0.17713 | 0.17713 | 0.0 | 88.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0051863 | 0.0051863 | 0.0051863 | 0.0 | 2.60 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.02 Modify | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.10 Other | | 0.01666 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11876 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11876 -395.11277 -395.11277 -1.0963114 -1.162474 -2.2703739 0.14391383 -395.11277 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: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11876 -395.11277 -395.11277 -1.0963114 -1.162474 -2.2703739 0.14391383 -395.11277 0 11900 -395.11277 -395.11277 0.0033354883 0.007514044 -0.0016054912 0.0040979121 -395.11277 0 12000 -395.11277 -395.11277 -0.0030717621 0.013949842 -0.01488711 -0.008278018 -395.11277 0 12100 -395.11277 -395.11277 -0.00050231712 -0.0010324635 -0.00031458679 -0.00015990104 -395.11277 0 12200 -395.11277 -395.11277 0.00015469304 0.00024293301 -8.6071426e-05 0.00030721753 -395.11277 0 12300 -395.11277 -395.11277 -8.4672547e-07 -6.9135293e-07 -8.7468406e-07 -9.7413941e-07 -395.11277 0 12400 -395.11277 -395.11277 -8.9173389e-09 -6.6791939e-09 1.6894893e-08 -3.6967716e-08 -395.11277 0 12500 -395.11277 -395.11277 2.6022878e-10 5.2483284e-10 -2.3211155e-10 4.8796506e-10 -395.11277 0 12522 -395.11277 -395.11277 -1.6539795e-09 -1.408451e-09 -1.7455654e-09 -1.807922e-09 -395.11277 0 Loop time of 0.637987 on 1 procs for 646 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 = -395.112771875 -395.112771909 -395.112771909 Force two-norm initial, final = 0.00311967 3.63785e-12 Force max component initial, final = 0.00272754 2.17196e-12 Final line search alpha, max atom move = 1 2.17196e-12 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56642 | 0.56642 | 0.56642 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016498 | 0.016498 | 0.016498 | 0.0 | 2.59 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.02 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.11 Other | | 0.05426 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12522 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12522 -395.11277 -395.11277 0.55220399 0.57683525 1.1406753 -0.060898563 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12522 -395.11277 -395.11277 0.55220399 0.57683525 1.1406753 -0.060898563 -395.11277 0 12600 -395.11277 -395.11277 0.0075288563 0.0056441166 0.026465453 -0.0095230008 -395.11277 0 12700 -395.11277 -395.11277 0.0056072036 0.0013430606 0.0048391322 0.010639418 -395.11277 0 12800 -395.11277 -395.11277 0.0002577468 0.00045427521 6.3910567e-05 0.00025505464 -395.11277 0 12900 -395.11277 -395.11277 -4.9069191e-06 0.0001150784 -0.00017999526 5.0196102e-05 -395.11277 0 12918 -395.11277 -395.11277 -2.0386507e-06 -2.8401143e-06 -2.9967865e-06 -2.7905139e-07 -395.11277 0 Loop time of 0.413262 on 1 procs for 396 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112768387 -395.112768395 -395.112768395 Force two-norm initial, final = 0.00156352 8.39598e-09 Force max component initial, final = 0.00137036 3.60021e-09 Final line search alpha, max atom move = 1 3.60021e-09 Iterations, force evaluations = 396 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36602 | 0.36602 | 0.36602 | 0.0 | 88.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010785 | 0.010785 | 0.010785 | 0.0 | 2.61 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.10 Other | | 0.03595 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12918 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12918 -395.11277 -395.11277 0.53729738 0.574655 1.1157186 -0.078481455 -395.11277 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: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12918 -395.11277 -395.11277 0.53729738 0.574655 1.1157186 -0.078481455 -395.11277 0 13000 -395.11277 -395.11277 0.0028534782 0.00082525673 0.0015919709 0.006143207 -395.11277 0 13100 -395.11277 -395.11277 0.0017635782 -0.0014785905 0.0044168099 0.0023525153 -395.11277 0 13200 -395.11277 -395.11277 0.00065351704 0.0015036474 0.001610069 -0.0011531652 -395.11277 0 13290 -395.11277 -395.11277 -0.00093033951 -0.00097162016 -0.00084858394 -0.00097081444 -395.11277 0 Loop time of 0.371065 on 1 procs for 372 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 = -395.112766776 -395.112766784 -395.112766784 Force two-norm initial, final = 0.00153627 1.94526e-06 Force max component initial, final = 0.00134038 1.16727e-06 Final line search alpha, max atom move = 1 1.16727e-06 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32953 | 0.32953 | 0.32953 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0097365 | 0.0097365 | 0.0097365 | 0.0 | 2.62 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.02 Modify | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.13 Other | | 0.03128 | | | 8.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13290 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13290 -395.11277 -395.11277 0.53145354 0.54983182 1.1139013 -0.069372512 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13290 -395.11277 -395.11277 0.53145354 0.54983182 1.1139013 -0.069372512 -395.11277 0 13300 -395.11277 -395.11277 0.048279611 0.12299557 0.027814677 -0.0059714127 -395.11277 0 13400 -395.11277 -395.11277 0.0055277704 -0.0044666711 0.02152321 -0.00047322777 -395.11277 0 13448 -395.11277 -395.11277 0.0065707166 0.019975777 0.00018724975 -0.00045087715 -395.11277 0 Loop time of 0.150529 on 1 procs for 158 steps with 116 atoms 101.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.112767063 -395.112767072 -395.112767072 Force two-norm initial, final = 0.00152031 2.43346e-05 Force max component initial, final = 0.0013382 2.39981e-05 Final line search alpha, max atom move = 1 2.39981e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13393 | 0.13393 | 0.13393 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003895 | 0.003895 | 0.003895 | 0.0 | 2.59 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.02 Modify | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.09 Other | | 0.01253 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13448 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13448 -395.11277 -395.11277 -0.26163588 -0.25975674 -0.55802574 0.032874848 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13448 -395.11277 -395.11277 -0.26163588 -0.25975674 -0.55802574 0.032874848 -395.11277 0 13500 -395.11277 -395.11277 -0.01288235 -0.03375857 -0.010914696 0.0060262163 -395.11277 0 13600 -395.11277 -395.11277 -0.0025444528 -0.0051562317 0.0021127367 -0.0045898635 -395.11277 0 13700 -395.11277 -395.11277 -6.4919039e-05 -7.3096706e-05 -1.1465067e-05 -0.00011019534 -395.11277 0 13800 -395.11277 -395.11277 -2.4403856e-07 -1.3816693e-06 4.1524539e-07 2.3430823e-07 -395.11277 0 13814 -395.11277 -395.11277 -1.0869456e-08 6.0839869e-07 5.1145249e-07 -1.1524596e-06 -395.11277 0 Loop time of 0.36144 on 1 procs for 366 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 = -395.112766688 -395.11276669 -395.11276669 Force two-norm initial, final = 0.000753359 1.88088e-09 Force max component initial, final = 0.00067039 1.38452e-09 Final line search alpha, max atom move = 1 1.38452e-09 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32038 | 0.32038 | 0.32038 | 0.0 | 88.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.009398 | 0.009398 | 0.009398 | 0.0 | 2.60 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.02 Modify | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.12 Other | | 0.03116 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13814 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13814 -395.11277 -395.11277 -0.26327696 -0.27217221 -0.55619631 0.038537645 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13814 -395.11277 -395.11277 -0.26327696 -0.27217221 -0.55619631 0.038537645 -395.11277 0 13900 -395.11277 -395.11277 -0.0010476275 -0.0061690034 0.0045005803 -0.0014744593 -395.11277 0 14000 -395.11277 -395.11277 -0.0021459971 -0.0012710403 -0.002636007 -0.002530944 -395.11277 0 14100 -395.11277 -395.11277 -0.00038807284 -0.00056700698 -0.00010879412 -0.00048841742 -395.11277 0 14200 -395.11277 -395.11277 -4.360075e-05 -3.2860401e-05 -3.705608e-05 -6.0885771e-05 -395.11277 0 14300 -395.11277 -395.11277 -2.4251133e-09 9.8240111e-09 -2.580845e-08 8.7090985e-09 -395.11277 0 14337 -395.11277 -395.11277 6.6243532e-10 2.7484622e-09 6.836132e-10 -1.4447694e-09 -395.11277 0 Loop time of 0.511963 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 = -395.112766782 -395.112766784 -395.112766784 Force two-norm initial, final = 0.000758043 5.33107e-12 Force max component initial, final = 0.000668192 3.30189e-12 Final line search alpha, max atom move = 1 3.30189e-12 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45504 | 0.45504 | 0.45504 | 0.0 | 88.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 2.60 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.02 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.11 Other | | 0.043 | | | 8.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14337 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14337 -395.11277 -395.11277 0.13191933 0.1373641 0.2779726 -0.019578703 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14337 -395.11277 -395.11277 0.13191933 0.1373641 0.2779726 -0.019578703 -395.11277 0 14400 -395.11277 -395.11277 -0.0013816811 0.00090195264 -0.0025525482 -0.0024944477 -395.11277 0 14500 -395.11277 -395.11277 -0.0022934448 -0.0063848227 -0.0018283237 0.0013328119 -395.11277 0 14577 -395.11277 -395.11277 0.00029112566 0.00058823597 -1.7525769e-05 0.00030266678 -395.11277 0 Loop time of 0.25043 on 1 procs for 240 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 = -395.112766677 -395.112766678 -395.112766678 Force two-norm initial, final = 0.000379605 8.02453e-07 Force max component initial, final = 0.000333945 7.06683e-07 Final line search alpha, max atom move = 1 7.06683e-07 Iterations, force evaluations = 240 480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22189 | 0.22189 | 0.22189 | 0.0 | 88.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0065129 | 0.0065129 | 0.0065129 | 0.0 | 2.60 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.02 Modify | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.10 Other | | 0.02172 | | | 8.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14577 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14577 -395.11277 -395.11277 0.13182443 0.13504996 0.27832053 -0.017897188 -395.11277 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: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14577 -395.11277 -395.11277 0.13182443 0.13504996 0.27832053 -0.017897188 -395.11277 0 14600 -395.11277 -395.11277 -0.0068940181 -0.0052551163 -0.022553644 0.007126706 -395.11277 0 14700 -395.11277 -395.11277 -0.001769946 -0.0014209566 -0.0030811247 -0.00080775684 -395.11277 0 14800 -395.11277 -395.11277 -8.014143e-05 -6.8991714e-05 -0.00017808411 6.6515334e-06 -395.11277 0 14900 -395.11277 -395.11277 -3.7831828e-06 -5.3335463e-06 -7.3269687e-06 1.3109665e-06 -395.11277 0 15000 -395.11277 -395.11277 -1.2126627e-08 -9.4507415e-09 -2.5074446e-08 -1.8546935e-09 -395.11277 0 15100 -395.11277 -395.11277 -1.3781232e-09 -3.4569064e-09 -1.3754585e-10 -5.399174e-10 -395.11277 0 15169 -395.11277 -395.11277 -5.0491472e-10 -7.1905234e-10 -6.2831802e-10 -1.6737381e-10 -395.11277 0 Loop time of 0.600797 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 = -395.112766689 -395.11276669 -395.11276669 Force two-norm initial, final = 0.000378671 1.39553e-12 Force max component initial, final = 0.000334363 8.63841e-13 Final line search alpha, max atom move = 1 8.63841e-13 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53278 | 0.53278 | 0.53278 | 0.0 | 88.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015816 | 0.015816 | 0.015816 | 0.0 | 2.63 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.03 Modify | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.10 Other | | 0.05142 | | | 8.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15169 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15169 -395.11277 -395.11277 -0.06563935 -0.067062159 -0.13908118 0.009225292 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15169 -395.11277 -395.11277 -0.06563935 -0.067062159 -0.13908118 0.009225292 -395.11277 0 15200 -395.11277 -395.11277 0.00042457295 0.00025709574 0.00024131682 0.0007753063 -395.11277 0 15234 -395.11277 -395.11277 -0.00031113853 -0.0003675471 -0.00020983138 -0.00035603711 -395.11277 0 Loop time of 0.0739181 on 1 procs for 65 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 = -395.112766669 -395.112766669 -395.112766669 Force two-norm initial, final = 0.000189022 8.42569e-07 Force max component initial, final = 0.000167087 4.41557e-07 Final line search alpha, max atom move = 1 4.41557e-07 Iterations, force evaluations = 65 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065217 | 0.065217 | 0.065217 | 0.0 | 88.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020194 | 0.0020194 | 0.0020194 | 0.0 | 2.73 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.03 Modify | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.25 Other | | 0.006475 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15234 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15234 -395.11277 -395.11277 -0.066184646 -0.067886558 -0.13948691 0.0088195265 -395.11277 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: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15234 -395.11277 -395.11277 -0.066184646 -0.067886558 -0.13948691 0.0088195265 -395.11277 0 15300 -395.11277 -395.11277 -9.2902327e-05 0.00032737001 -0.00052490416 -8.1172832e-05 -395.11277 0 15400 -395.11277 -395.11277 -6.9468858e-06 -2.004898e-05 -8.5299988e-06 7.7383218e-06 -395.11277 0 15500 -395.11277 -395.11277 -8.367899e-07 -9.8328101e-07 -6.5699871e-07 -8.7008999e-07 -395.11277 0 15600 -395.11277 -395.11277 6.5742319e-10 -2.8316909e-09 -5.0463235e-09 9.8502839e-09 -395.11277 0 15700 -395.11277 -395.11277 -1.347261e-09 -3.4091449e-09 1.7425154e-09 -2.3751535e-09 -395.11277 0 15760 -395.11277 -395.11277 -2.9329997e-09 -3.1709511e-09 -4.8254465e-09 -8.0260152e-10 -395.11277 0 Loop time of 0.532874 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 = -395.112766677 -395.112766678 -395.112766678 Force two-norm initial, final = 0.000189847 7.25823e-12 Force max component initial, final = 0.000167574 5.7971e-12 Final line search alpha, max atom move = 1 5.7971e-12 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47292 | 0.47292 | 0.47292 | 0.0 | 88.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013781 | 0.013781 | 0.013781 | 0.0 | 2.59 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.02 Modify | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.11 Other | | 0.04546 | | | 8.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15760 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15760 -395.11277 -395.11277 0.032896325 0.033665686 0.069657909 -0.0046346184 -395.11277 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: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15760 -395.11277 -395.11277 0.032896325 0.033665686 0.069657909 -0.0046346184 -395.11277 0 15800 -395.11277 -395.11277 0.00030568196 0.00033296141 0.00034271863 0.00024136584 -395.11277 0 15900 -395.11277 -395.11277 0.00033241271 0.00047955654 0.00042949362 8.818798e-05 -395.11277 0 16000 -395.11277 -395.11277 2.1095222e-06 5.9386219e-06 -3.2818642e-06 3.6718089e-06 -395.11277 0 16100 -395.11277 -395.11277 8.0701528e-09 9.3790083e-09 7.3399846e-09 7.4914655e-09 -395.11277 0 16200 -395.11277 -395.11277 -3.549415e-09 5.0791222e-09 -9.4699863e-09 -6.2573809e-09 -395.11277 0 16241 -395.11277 -395.11277 9.1840549e-11 3.1102498e-10 -5.7596425e-10 5.4046092e-10 -395.11277 0 Loop time of 0.465959 on 1 procs for 481 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 = -395.112766669 -395.112766669 -395.112766669 Force two-norm initial, final = 9.47097e-05 1.79747e-12 Force max component initial, final = 8.36842e-05 6.91941e-13 Final line search alpha, max atom move = 1 6.91941e-13 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41378 | 0.41378 | 0.41378 | 0.0 | 88.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012165 | 0.012165 | 0.012165 | 0.0 | 2.61 Output | 9.5606e-05 | 9.5606e-05 | 9.5606e-05 | 0.0 | 0.02 Modify | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.10 Other | | 0.03945 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16241 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16241 -395.11277 -395.11277 0.032982986 0.033831544 0.069612011 -0.0044945964 -395.11277 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16241 -395.11277 -395.11277 0.032982986 0.033831544 0.069612011 -0.0044945964 -395.11277 0 16300 -395.11277 -395.11277 -0.001706208 -0.0018825598 -0.002471413 -0.00076465118 -395.11277 0 16400 -395.11277 -395.11277 -5.6609327e-05 -6.8993079e-05 -8.2472917e-05 -1.8361985e-05 -395.11277 0 16500 -395.11277 -395.11277 -2.8219886e-07 -1.4086868e-07 7.8061194e-08 -7.8378911e-07 -395.11277 0 16600 -395.11277 -395.11277 3.5971573e-08 5.3186279e-08 2.985186e-08 2.4876579e-08 -395.11277 0 16626 -395.11277 -395.11277 -3.521416e-10 -1.2170046e-09 6.3914783e-10 -4.7856805e-10 -395.11277 0 Loop time of 0.381755 on 1 procs for 385 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 = -395.112766669 -395.112766669 -395.112766669 Force two-norm initial, final = 9.474e-05 5.49494e-12 Force max component initial, final = 8.36291e-05 1.46206e-12 Final line search alpha, max atom move = 1 1.46206e-12 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33868 | 0.33868 | 0.33868 | 0.0 | 88.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010154 | 0.010154 | 0.010154 | 0.0 | 2.66 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.02 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.10 Other | | 0.03245 | | | 8.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15671 ave 15671 max 15671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15671 Ave neighs/atom = 135.095 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:17 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 4.04526 4.04526 4.04526 Created orthogonal box = (0 0 0) to (4.95441 2.86043 135.461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.60588 5.72086 7.0066 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 2 1 32 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) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -394.86778 -394.86778 1402.2461 45.164175 45.164175 4116.41 -394.86778 0 100 -395.20812 -395.20812 -96.682464 81.743385 -155.57054 -216.22024 -395.20812 0 200 -395.21766 -395.21766 -5.2163245 -9.5743843 -8.9461525 2.8715632 -395.21766 0 300 -395.21904 -395.21904 3.2468631 -46.14336 -25.186374 81.070323 -395.21904 0 400 -395.21974 -395.21974 0.8542061 0.27178344 1.2209383 1.0698966 -395.21974 0 500 -395.21974 -395.21974 -0.90118142 -0.45460748 -1.0642686 -1.1846682 -395.21974 0 600 -395.21974 -395.21974 -0.10684275 -0.064440008 -0.38633722 0.13024899 -395.21974 0 700 -395.21974 -395.21974 0.057437306 0.087066858 0.013051422 0.072193639 -395.21974 0 800 -395.21974 -395.21974 -0.0014597264 0.012472711 0.0013832925 -0.018235183 -395.21974 0 900 -395.2828 -395.2828 295.27695 -36.784724 580.24398 342.3716 -395.2828 0 1000 -395.52344 -395.52344 -165.48981 -322.73716 -12.160336 -161.57193 -395.52344 0 1100 -395.58571 -395.58571 -153.8885 -225.79887 -65.216714 -170.6499 -395.58571 0 1200 -395.59808 -395.59808 -68.186237 105.17201 -173.50196 -136.22877 -395.59808 0 1300 -395.60053 -395.60053 18.049067 1.3352248 4.209717 48.60226 -395.60053 0 1400 -395.6112 -395.6112 -22.10245 11.900151 -86.492732 8.2852327 -395.6112 0 1500 -395.61257 -395.61257 93.196019 48.859941 104.31012 126.418 -395.61257 0 1600 -395.61287 -395.61287 -1.6959333 -2.1534559 -1.717 -1.2173439 -395.61287 0 1700 -395.61299 -395.61299 -3.5798437 -7.6073503 -5.6719176 2.5397368 -395.61299 0 1800 -395.613 -395.613 -1.6070433 -1.0962521 -3.0231822 -0.70169573 -395.613 0 1900 -395.61301 -395.61301 -0.44529681 -0.57881421 -0.68695798 -0.070118223 -395.61301 0 2000 -395.61301 -395.61301 -0.18570277 0.029674993 -0.46092205 -0.12586125 -395.61301 0 2100 -395.61301 -395.61301 0.083583428 -0.032478399 0.272436 0.010792682 -395.61301 0 2200 -395.61301 -395.61301 0.030380622 -0.026947394 0.053019804 0.065069457 -395.61301 0 2300 -395.61301 -395.61301 0.057415856 -0.0053847073 0.16568461 0.011947663 -395.61301 0 2400 -395.61301 -395.61301 -0.070164834 -0.029861189 -0.056252037 -0.12438128 -395.61301 0 2500 -395.61301 -395.61301 -0.023764645 -0.056081845 0.04411308 -0.05932517 -395.61301 0 2600 -395.61301 -395.61301 -0.010033975 -0.01458581 -0.0032331754 -0.012282939 -395.61301 0 2700 -395.61301 -395.61301 -0.0053173274 -0.0049636293 -0.007000495 -0.0039878577 -395.61301 0 2800 -395.61301 -395.61301 -0.0050787871 0.0025121749 -0.013405158 -0.0043433781 -395.61301 0 2900 -395.61301 -395.61301 -0.0043891187 -0.0017200767 -0.004530353 -0.0069169264 -395.61301 0 2921 -395.61301 -395.61301 0.00073349074 0.0037429232 0.00060792646 -0.0021503774 -395.61301 0 Loop time of 3.306 on 1 procs for 2921 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 = -394.867779259 -395.613009862 -395.613009862 Force two-norm initial, final = 5.35815 9.49357e-06 Force max component initial, final = 4.93225 4.4818e-06 Final line search alpha, max atom move = 1 4.4818e-06 Iterations, force evaluations = 2921 5836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.567 | 2.567 | 2.567 | 0.0 | 77.65 Neigh | 0.3782 | 0.3782 | 0.3782 | 0.0 | 11.44 Comm | 0.10401 | 0.10401 | 0.10401 | 0.0 | 3.15 Output | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2562 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15511 ave 15511 max 15511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15511 Ave neighs/atom = 133.716 Neighbor list builds = 857 Dangerous builds = 556 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2921 -395.49629 -395.49629 50.000217 -610.82835 391.47802 369.35099 -395.49629 0 3000 -395.4994 -395.4994 -30.879597 -43.333924 16.899719 -66.204585 -395.4994 0 3100 -395.4996 -395.4996 2.1031101 -5.3113648 8.9569587 2.6637363 -395.4996 0 3200 -395.49969 -395.49969 -0.21527619 -0.97553914 -0.65770883 0.98741939 -395.49969 0 3300 -395.49971 -395.49971 -0.85004752 -0.98584969 -0.70714215 -0.8571507 -395.49971 0 3400 -395.49972 -395.49972 -0.42617973 -0.11036834 -0.42978113 -0.73838971 -395.49972 0 3500 -395.49972 -395.49972 1.2206921 0.61708365 3.4719339 -0.42694134 -395.49972 0 3600 -395.49973 -395.49973 1.2925732 2.5143298 -2.0197563 3.383146 -395.49973 0 3700 -395.49973 -395.49973 0.3196628 0.22515381 -0.099574247 0.83340884 -395.49973 0 3800 -395.49973 -395.49973 0.20193762 -0.023049823 0.5177146 0.11114808 -395.49973 0 3900 -395.49973 -395.49973 -0.84068199 -0.81086662 -1.5230113 -0.18816805 -395.49973 0 4000 -395.49973 -395.49973 0.0095490197 0.15734381 -0.19201808 0.063321332 -395.49973 0 4100 -395.49973 -395.49973 -0.062697917 -0.1245987 0.053664736 -0.11715978 -395.49973 0 4200 -395.49973 -395.49973 -0.13696905 -0.078940817 -0.072717457 -0.25924888 -395.49973 0 4300 -395.49973 -395.49973 -0.032733154 0.037008656 -0.036919045 -0.098289074 -395.49973 0 4400 -395.49973 -395.49973 0.096709341 0.15668048 0.28594897 -0.15250143 -395.49973 0 4500 -395.49973 -395.49973 -0.00035931063 0.0020461218 0.0046203409 -0.0077443946 -395.49973 0 4600 -395.49973 -395.49973 0.0010223768 -0.00051804183 0.0040051909 -0.00042001876 -395.49973 0 4700 -395.49973 -395.49973 -0.0060024446 -0.0056536256 -0.0055080834 -0.006845625 -395.49973 0 4800 -395.49973 -395.49973 0.00018067471 -0.0021437271 -0.001012608 0.0036983593 -395.49973 0 4863 -395.49973 -395.49973 1.7738944e-05 0.00035754619 0.00085593729 -0.0011602667 -395.49973 0 Loop time of 1.92678 on 1 procs for 1942 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 = -395.496285677 -395.499730247 -395.499730247 Force two-norm initial, final = 0.979494 1.79354e-06 Force max component initial, final = 0.732178 1.39013e-06 Final line search alpha, max atom move = 1 1.39013e-06 Iterations, force evaluations = 1942 3884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.655 | 1.655 | 1.655 | 0.0 | 85.89 Neigh | 0.052896 | 0.052896 | 0.052896 | 0.0 | 2.75 Comm | 0.054409 | 0.054409 | 0.054409 | 0.0 | 2.82 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1641 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3636 ave 3636 max 3636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 116 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 : 4863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 4863 -395.27239 -395.27239 130.58062 -174.69054 -170.87592 737.30832 -395.27239 0 4900 -395.27561 -395.27561 7.9427753 9.6002143 27.483822 -13.25571 -395.27561 0 5000 -395.27627 -395.27627 0.79440575 1.1103813 0.50076286 0.7720731 -395.27627 0 5100 -395.27629 -395.27629 -0.082662763 0.20383649 -0.31786227 -0.13396251 -395.27629 0 5200 -395.27629 -395.27629 -0.35547102 0.109275 -0.71077459 -0.46491348 -395.27629 0 5300 -395.27629 -395.27629 0.018654848 -0.0035524697 -0.0068540026 0.066371017 -395.27629 0 5400 -395.27629 -395.27629 0.016600056 0.040034443 -0.0023863546 0.012152079 -395.27629 0 5500 -395.27629 -395.27629 0.015686716 -0.004078414 0.017577622 0.033560939 -395.27629 0 5600 -395.27629 -395.27629 -0.0013859671 -0.0056164807 -0.0026029593 0.0040615387 -395.27629 0 5700 -395.27629 -395.27629 -0.0013420114 -0.00061641724 -0.0066528455 0.0032432285 -395.27629 0 5800 -395.27629 -395.27629 -0.00041277014 -0.0005547513 -0.00035996655 -0.00032359256 -395.27629 0 5900 -395.27629 -395.27629 -6.8530787e-05 -9.1378072e-05 -5.825621e-05 -5.5958081e-05 -395.27629 0 6000 -395.27629 -395.27629 2.9625974e-08 3.1444403e-08 2.8092371e-08 2.9341147e-08 -395.27629 0 6018 -395.27629 -395.27629 -7.5021963e-10 -7.9792624e-10 -2.5430736e-08 2.3978004e-08 -395.27629 0 Loop time of 1.21092 on 1 procs for 1155 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 = -395.272393205 -395.276286692 -395.276286692 Force two-norm initial, final = 0.935954 5.03248e-11 Force max component initial, final = 0.883858 3.0507e-11 Final line search alpha, max atom move = 1 3.0507e-11 Iterations, force evaluations = 1155 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0327 | 1.0327 | 1.0327 | 0.0 | 85.28 Neigh | 0.045507 | 0.045507 | 0.045507 | 0.0 | 3.76 Comm | 0.033568 | 0.033568 | 0.033568 | 0.0 | 2.77 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.02 Modify | 0.0011559 | 0.0011559 | 0.0011559 | 0.0 | 0.10 Other | | 0.09774 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3635 ave 3635 max 3635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 100 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6018 -394.97877 -394.97877 1244.755 549.87741 1484.8469 1699.5407 -394.97877 0 6100 -395.01363 -395.01363 -12.29719 86.881851 -124.59132 0.81789563 -395.01363 0 6200 -395.01456 -395.01456 1.2932812 4.0557579 -0.71492602 0.53901169 -395.01456 0 6300 -395.01457 -395.01457 0.058506658 -0.019555948 0.024672435 0.17040349 -395.01457 0 6400 -395.01457 -395.01457 -0.16906511 -0.20575857 -0.14240993 -0.15902683 -395.01457 0 6500 -395.01457 -395.01457 -0.047491669 -0.17219914 -0.047893685 0.077617821 -395.01457 0 6600 -395.01457 -395.01457 -0.062589801 -0.13858879 -0.014008542 -0.035172069 -395.01457 0 6700 -395.01457 -395.01457 -0.0059532987 -0.0010321708 -0.014376745 -0.0024509802 -395.01457 0 6800 -395.01457 -395.01457 -0.004911317 -0.0038978013 -0.0063737977 -0.004462352 -395.01457 0 6900 -395.01457 -395.01457 2.0189876e-05 -9.4323978e-05 0.00011335128 4.154233e-05 -395.01457 0 7000 -395.01457 -395.01457 -1.033524e-06 -5.4993691e-06 2.1509771e-06 2.4781987e-07 -395.01457 0 7100 -395.01457 -395.01457 -1.2682137e-06 2.948725e-07 -4.007352e-06 -9.2161616e-08 -395.01457 0 7197 -395.01457 -395.01457 6.9142799e-10 -1.0944971e-09 -5.4747449e-10 3.7162555e-09 -395.01457 0 Loop time of 1.23368 on 1 procs for 1179 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 = -394.978772092 -395.014565504 -395.014565504 Force two-norm initial, final = 2.83094 7.50088e-12 Force max component initial, final = 2.03797 4.46057e-12 Final line search alpha, max atom move = 1 4.46057e-12 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0422 | 1.0422 | 1.0422 | 0.0 | 84.48 Neigh | 0.055135 | 0.055135 | 0.055135 | 0.0 | 4.47 Comm | 0.035131 | 0.035131 | 0.035131 | 0.0 | 2.85 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.02 Modify | 0.0013282 | 0.0013282 | 0.0013282 | 0.0 | 0.11 Other | | 0.09967 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7197 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7197 -395.01436 -395.01436 0.36181676 -0.089725009 0.89064189 0.28453341 -395.01436 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7197 -395.01436 -395.01436 0.36181676 -0.089725009 0.89064189 0.28453341 -395.01436 0 7200 -395.01436 -395.01436 -4.9600024 -4.3134141 -6.9331064 -3.6334866 -395.01436 0 7300 -395.01436 -395.01436 0.02354803 0.021019683 0.024562065 0.025062342 -395.01436 0 7400 -395.01436 -395.01436 -0.0021016829 -0.010542355 0.01100626 -0.0067689541 -395.01436 0 7500 -395.01436 -395.01436 -0.0076721393 -0.013241722 -0.0032304543 -0.006544242 -395.01436 0 7600 -395.01436 -395.01436 -0.00041391293 -0.00025192429 -0.00036528718 -0.00062452731 -395.01436 0 7615 -395.01436 -395.01436 -0.00064418018 -0.00050144536 -0.00055641702 -0.00087467817 -395.01436 0 Loop time of 0.422257 on 1 procs for 418 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 = -395.014356988 -395.01435719 -395.01435719 Force two-norm initial, final = 0.00168575 1.38574e-06 Force max component initial, final = 0.00107012 1.05094e-06 Final line search alpha, max atom move = 1 1.05094e-06 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3749 | 0.3749 | 0.3749 | 0.0 | 88.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011134 | 0.011134 | 0.011134 | 0.0 | 2.64 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.02 Modify | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.10 Other | | 0.03569 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7615 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7615 -395.01428 -395.01428 -0.044121522 -0.22619505 0.28038412 -0.18655363 -395.01428 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: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7615 -395.01428 -395.01428 -0.044121522 -0.22619505 0.28038412 -0.18655363 -395.01428 0 7700 -395.01428 -395.01428 0.044630661 0.018742638 0.040266045 0.074883301 -395.01428 0 7800 -395.01428 -395.01428 0.038328801 0.048316325 0.05005795 0.016612129 -395.01428 0 7900 -395.01428 -395.01428 -0.0027074341 0.0029198624 0.0042549048 -0.01529707 -395.01428 0 8000 -395.01428 -395.01428 0.0043762548 0.0056643836 0.0028436619 0.0046207189 -395.01428 0 8100 -395.01428 -395.01428 2.2369497e-06 6.650106e-06 1.7747549e-06 -1.7140118e-06 -395.01428 0 8200 -395.01428 -395.01428 1.3349183e-07 1.2202111e-07 1.2979984e-07 1.4865454e-07 -395.01428 0 8235 -395.01428 -395.01428 -1.3449642e-07 -1.4847161e-07 2.4004696e-08 -2.7902233e-07 -395.01428 0 Loop time of 0.646923 on 1 procs for 620 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 = -395.01427748 -395.014277676 -395.014277676 Force two-norm initial, final = 0.00132613 4.2944e-10 Force max component initial, final = 0.000495246 3.35251e-10 Final line search alpha, max atom move = 1 3.35251e-10 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57324 | 0.57324 | 0.57324 | 0.0 | 88.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 2.63 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.02 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.10 Other | | 0.05588 | | | 8.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8235 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8235 -395.01433 -395.01433 -0.49315147 -0.41522961 -0.36483497 -0.69938981 -395.01433 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8235 -395.01433 -395.01433 -0.49315147 -0.41522961 -0.36483497 -0.69938981 -395.01433 0 8300 -395.01433 -395.01433 0.031183656 -0.015134006 0.0073253518 0.10135962 -395.01433 0 8400 -395.01433 -395.01433 -0.0085899264 -0.025383642 0.048300703 -0.04868684 -395.01433 0 8500 -395.01433 -395.01433 -0.011485198 -0.026679542 -0.028725287 0.020949234 -395.01433 0 8600 -395.01433 -395.01433 -0.0005729238 9.0571254e-05 -0.00034391144 -0.0014654312 -395.01433 0 8700 -395.01433 -395.01433 -3.717735e-05 4.2834067e-05 -3.6166745e-05 -0.00011819937 -395.01433 0 8800 -395.01433 -395.01433 -1.818548e-06 -6.4744379e-06 -5.3620888e-06 6.3808826e-06 -395.01433 0 8900 -395.01433 -395.01433 -2.4237685e-07 -6.0006287e-07 3.2100202e-07 -4.480697e-07 -395.01433 0 9000 -395.01433 -395.01433 -1.0735333e-08 -4.5369517e-08 -8.3878482e-08 9.7042002e-08 -395.01433 0 9086 -395.01433 -395.01433 -3.5837773e-09 -1.6480039e-09 -3.258951e-09 -5.844377e-09 -395.01433 0 Loop time of 0.837782 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.01432687 -395.01432707 -395.01432707 Force two-norm initial, final = 0.00163828 1.47087e-11 Force max component initial, final = 0.000840331 7.02213e-12 Final line search alpha, max atom move = 1 7.02213e-12 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7437 | 0.7437 | 0.7437 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022107 | 0.022107 | 0.022107 | 0.0 | 2.64 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.02 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.11 Other | | 0.07093 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9086 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9086 -395.01429 -395.01429 0.28905742 0.21421639 0.25084449 0.40211139 -395.01429 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9086 -395.01429 -395.01429 0.28905742 0.21421639 0.25084449 0.40211139 -395.01429 0 9100 -395.01429 -395.01429 -0.011114256 -0.018443721 -0.0093298316 -0.0055692162 -395.01429 0 9200 -395.01429 -395.01429 0.0080777151 -0.020800838 0.013429281 0.031604703 -395.01429 0 9300 -395.01429 -395.01429 -0.019126795 -0.015529901 -0.018528372 -0.023322112 -395.01429 0 9400 -395.01429 -395.01429 -0.0021457842 0.002745387 0.00093759466 -0.010120334 -395.01429 0 9500 -395.01429 -395.01429 2.6098185e-05 7.4602793e-05 -2.9527921e-05 3.3219682e-05 -395.01429 0 9600 -395.01429 -395.01429 3.2096436e-05 2.9702286e-05 4.5925138e-05 2.0661883e-05 -395.01429 0 9700 -395.01429 -395.01429 3.4604497e-07 -2.1938329e-06 3.1173233e-06 1.1464455e-07 -395.01429 0 9800 -395.01429 -395.01429 9.8696523e-11 -2.0165432e-08 4.620618e-09 1.5840903e-08 -395.01429 0 9900 -395.01429 -395.01429 8.9992544e-10 1.2102973e-09 1.2638223e-09 2.2565672e-10 -395.01429 0 9919 -395.01429 -395.01429 -6.5057447e-10 -5.9697236e-10 -3.6333242e-10 -9.9141861e-10 -395.01429 0 Loop time of 0.831993 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014286209 -395.01428626 -395.01428626 Force two-norm initial, final = 0.000882249 1.74122e-12 Force max component initial, final = 0.000483144 1.19121e-12 Final line search alpha, max atom move = 1 1.19121e-12 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73895 | 0.73895 | 0.73895 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021637 | 0.021637 | 0.021637 | 0.0 | 2.60 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.02 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.11 Other | | 0.0703 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9919 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9919 -395.01428 -395.01428 0.20664687 0.19313381 0.11569853 0.31110828 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9919 -395.01428 -395.01428 0.20664687 0.19313381 0.11569853 0.31110828 -395.01428 0 10000 -395.01428 -395.01428 0.0070652025 0.015591819 -0.055547762 0.061151551 -395.01428 0 10100 -395.01428 -395.01428 0.00082138681 -0.014620682 0.027325445 -0.010240603 -395.01428 0 10200 -395.01428 -395.01428 0.0069612379 0.0059208568 0.0054983389 0.0094645179 -395.01428 0 10300 -395.01428 -395.01428 -2.657085e-05 -0.0030820122 -0.00026814334 0.003270443 -395.01428 0 10400 -395.01428 -395.01428 1.0766627e-05 1.0904555e-05 1.019356e-05 1.1201767e-05 -395.01428 0 10500 -395.01428 -395.01428 -2.1388852e-07 -2.0303387e-07 -2.3385359e-07 -2.0477811e-07 -395.01428 0 10518 -395.01428 -395.01428 3.090306e-09 5.6165193e-10 2.7576135e-09 5.9516525e-09 -395.01428 0 Loop time of 0.610523 on 1 procs for 599 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 = -395.014277626 -395.014277676 -395.014277676 Force two-norm initial, final = 0.0007708 1.06999e-11 Force max component initial, final = 0.000373803 7.15103e-12 Final line search alpha, max atom move = 1 7.15103e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54137 | 0.54137 | 0.54137 | 0.0 | 88.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016193 | 0.016193 | 0.016193 | 0.0 | 2.65 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.02 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.10 Other | | 0.05221 | | | 8.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10518 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10518 -395.0143 -395.0143 0.061956538 0.12044229 -0.068598717 0.13402604 -395.0143 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10518 -395.0143 -395.0143 0.061956538 0.12044229 -0.068598717 0.13402604 -395.0143 0 10600 -395.0143 -395.0143 -0.015527766 -0.018998566 0.0061575403 -0.033742272 -395.0143 0 10700 -395.0143 -395.0143 -0.00013297693 -0.0055066883 0.0050498578 5.7899746e-05 -395.0143 0 10800 -395.0143 -395.0143 -3.6516351e-05 -3.2593476e-05 -2.6301376e-05 -5.0654201e-05 -395.0143 0 10900 -395.0143 -395.0143 1.5161041e-06 1.9477612e-06 1.5135672e-06 1.0869841e-06 -395.0143 0 11000 -395.0143 -395.0143 6.4973505e-09 1.0389934e-08 -5.0274728e-09 1.412959e-08 -395.0143 0 11020 -395.0143 -395.0143 5.5207401e-09 -1.0985374e-08 6.2519698e-10 2.6922397e-08 -395.0143 0 Loop time of 0.473281 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 = -395.014301273 -395.014301322 -395.014301322 Force two-norm initial, final = 0.000657221 3.50574e-11 Force max component initial, final = 0.000241055 3.23478e-11 Final line search alpha, max atom move = 1 3.23478e-11 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42171 | 0.42171 | 0.42171 | 0.0 | 89.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012267 | 0.012267 | 0.012267 | 0.0 | 2.59 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.02 Modify | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.10 Other | | 0.03874 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11020 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11020 -395.01429 -395.01429 -0.015228599 -0.053059924 0.049742282 -0.042368155 -395.01429 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11020 -395.01429 -395.01429 -0.015228599 -0.053059924 0.049742282 -0.042368155 -395.01429 0 11100 -395.01429 -395.01429 -0.016330063 -0.055329602 0.0079011905 -0.0015617775 -395.01429 0 11135 -395.01429 -395.01429 0.004943593 0.0013892282 0.0123542 0.0010873511 -395.01429 0 Loop time of 0.123584 on 1 procs for 115 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 = -395.01428546 -395.014285472 -395.014285472 Force two-norm initial, final = 0.000323851 1.75789e-05 Force max component initial, final = 0.000123136 1.48438e-05 Final line search alpha, max atom move = 1 1.48438e-05 Iterations, force evaluations = 115 230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10947 | 0.10947 | 0.10947 | 0.0 | 88.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003242 | 0.003242 | 0.003242 | 0.0 | 2.62 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.02 Modify | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.10 Other | | 0.01073 | | | 8.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11135 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11135 -395.01428 -395.01428 -0.040472231 -0.068257104 0.032748501 -0.085908091 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11135 -395.01428 -395.01428 -0.040472231 -0.068257104 0.032748501 -0.085908091 -395.01428 0 11200 -395.01428 -395.01428 0.0059869758 -0.00065449659 0.0043958178 0.014219606 -395.01428 0 11300 -395.01428 -395.01428 0.0011912453 0.0026500114 1.1949905e-05 0.00091177471 -395.01428 0 11400 -395.01428 -395.01428 0.000891346 0.0030256417 -0.00046444113 0.00011283747 -395.01428 0 11500 -395.01428 -395.01428 8.4270699e-05 7.7227957e-05 9.3373425e-05 8.2210715e-05 -395.01428 0 11600 -395.01428 -395.01428 -5.898998e-09 2.3377656e-08 -1.0623894e-07 6.5164294e-08 -395.01428 0 11700 -395.01428 -395.01428 1.1650548e-09 1.0836838e-09 9.5481544e-10 1.456665e-09 -395.01428 0 11782 -395.01428 -395.01428 -2.5291288e-09 -2.5804227e-09 -3.2005564e-09 -1.8064074e-09 -395.01428 0 Loop time of 0.642412 on 1 procs for 647 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 = -395.014277663 -395.014277676 -395.014277676 Force two-norm initial, final = 0.000337526 5.5268e-12 Force max component initial, final = 0.000118682 3.84553e-12 Final line search alpha, max atom move = 1 3.84553e-12 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57061 | 0.57061 | 0.57061 | 0.0 | 88.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0168 | 0.0168 | 0.0168 | 0.0 | 2.62 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.02 Modify | 0.0006671 | 0.0006671 | 0.0006671 | 0.0 | 0.10 Other | | 0.05421 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11782 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11782 -395.01428 -395.01428 -0.084905562 -0.088173298 -0.040050564 -0.12649282 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11782 -395.01428 -395.01428 -0.084905562 -0.088173298 -0.040050564 -0.12649282 -395.01428 0 11800 -395.01428 -395.01428 -0.25144905 -0.2410525 -0.27092327 -0.24237136 -395.01428 0 11900 -395.01428 -395.01428 -3.1427709e-06 0.0040374319 -0.013481511 0.0094346506 -395.01428 0 11973 -395.01428 -395.01428 5.7207977e-06 -0.001084437 0.00024440931 0.00085719009 -395.01428 0 Loop time of 0.197136 on 1 procs for 191 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 = -395.014277929 -395.014277941 -395.014277941 Force two-norm initial, final = 0.000361064 2.1471e-06 Force max component initial, final = 0.000151984 1.30297e-06 Final line search alpha, max atom move = 1 1.30297e-06 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17458 | 0.17458 | 0.17458 | 0.0 | 88.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052705 | 0.0052705 | 0.0052705 | 0.0 | 2.67 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.02 Modify | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.10 Other | | 0.01706 | | | 8.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11973 -395.01428 -395.01428 0.040949604 0.032945167 0.018101874 0.071801771 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11973 -395.01428 -395.01428 0.040949604 0.032945167 0.018101874 0.071801771 -395.01428 0 12000 -395.01428 -395.01428 0.0044530151 0.031261436 -0.0043283531 -0.013574038 -395.01428 0 12100 -395.01428 -395.01428 0.00053162029 -0.00092467902 0.00029760483 0.002221935 -395.01428 0 12200 -395.01428 -395.01428 4.8728414e-05 4.7245496e-05 4.3350069e-05 5.5589677e-05 -395.01428 0 12300 -395.01428 -395.01428 1.9256762e-06 -3.8726509e-06 3.6321333e-07 9.2864661e-06 -395.01428 0 12400 -395.01428 -395.01428 6.083804e-07 5.7960822e-07 5.5218616e-07 6.9334682e-07 -395.01428 0 12500 -395.01428 -395.01428 -4.7560944e-09 -5.0449005e-09 -4.6099808e-09 -4.6134019e-09 -395.01428 0 12588 -395.01428 -395.01428 -6.2896691e-10 6.7979857e-10 -6.2871567e-10 -1.9379836e-09 -395.01428 0 Loop time of 0.612715 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.0142768 -395.014276803 -395.014276803 Force two-norm initial, final = 0.000180035 2.77214e-12 Force max component initial, final = 8.62712e-05 2.32853e-12 Final line search alpha, max atom move = 1 2.32853e-12 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54447 | 0.54447 | 0.54447 | 0.0 | 88.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015937 | 0.015937 | 0.015937 | 0.0 | 2.60 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.02 Modify | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.10 Other | | 0.05156 | | | 8.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12588 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12588 -395.01428 -395.01428 0.044005218 0.053892052 0.021775643 0.05634796 -395.01428 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: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12588 -395.01428 -395.01428 0.044005218 0.053892052 0.021775643 0.05634796 -395.01428 0 12600 -395.01428 -395.01428 0.021918766 0.019834759 -0.040763375 0.086684914 -395.01428 0 12700 -395.01428 -395.01428 -0.0014278705 -0.0017128341 -0.0022721527 -0.00029862476 -395.01428 0 12800 -395.01428 -395.01428 -4.0093185e-05 -4.5647376e-05 -9.1458354e-05 1.6826173e-05 -395.01428 0 12900 -395.01428 -395.01428 -3.6753634e-06 -1.0366257e-05 -1.095552e-06 4.3571926e-07 -395.01428 0 13000 -395.01428 -395.01428 3.6485998e-09 -1.6996524e-08 -1.9077758e-09 2.9850099e-08 -395.01428 0 13100 -395.01428 -395.01428 -1.9360857e-08 -8.6385157e-09 -2.5557673e-08 -2.3886382e-08 -395.01428 0 13200 -395.01428 -395.01428 -1.1720955e-09 4.6492651e-09 -4.3390498e-09 -3.8265018e-09 -395.01428 0 13300 -395.01428 -395.01428 -3.522643e-09 -2.5305205e-09 -5.6835467e-09 -2.3538618e-09 -395.01428 0 13353 -395.01428 -395.01428 -6.0570833e-09 -1.0447387e-08 -3.6157932e-09 -4.10807e-09 -395.01428 0 Loop time of 0.769596 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014277673 -395.014277676 -395.014277676 Force two-norm initial, final = 0.000182921 1.43145e-11 Force max component initial, final = 6.77032e-05 1.25527e-11 Final line search alpha, max atom move = 1 1.25527e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68347 | 0.68347 | 0.68347 | 0.0 | 88.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020183 | 0.020183 | 0.020183 | 0.0 | 2.62 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.10 Other | | 0.065 | | | 8.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13353 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13353 -395.01428 -395.01428 -0.01701888 -0.021433969 -0.0081469836 -0.021475687 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13353 -395.01428 -395.01428 -0.01701888 -0.021433969 -0.0081469836 -0.021475687 -395.01428 0 13400 -395.01428 -395.01428 -0.0082677149 -0.005077896 -0.0073521729 -0.012373076 -395.01428 0 13500 -395.01428 -395.01428 -0.0006261062 -0.00094579596 -0.00052250601 -0.00041001663 -395.01428 0 13600 -395.01428 -395.01428 3.2487267e-06 -2.2806692e-06 4.4831498e-07 1.1578534e-05 -395.01428 0 13682 -395.01428 -395.01428 -1.8574523e-06 -1.3945648e-06 -2.2679863e-06 -1.9098058e-06 -395.01428 0 Loop time of 0.348907 on 1 procs for 329 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014276986 -395.014276987 -395.014276987 Force two-norm initial, final = 8.67887e-05 4.04825e-09 Force max component initial, final = 3.17794e-05 2.72503e-09 Final line search alpha, max atom move = 1 2.72503e-09 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30892 | 0.30892 | 0.30892 | 0.0 | 88.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092278 | 0.0092278 | 0.0092278 | 0.0 | 2.64 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.02 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.14 Other | | 0.03022 | | | 8.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13682 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13682 -395.01428 -395.01428 -0.026815195 -0.032361473 -0.013412311 -0.0346718 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13682 -395.01428 -395.01428 -0.026815195 -0.032361473 -0.013412311 -0.0346718 -395.01428 0 13700 -395.01428 -395.01428 0.053778188 0.051655736 0.052094728 0.0575841 -395.01428 0 13800 -395.01428 -395.01428 -2.661873e-06 -0.00013539693 0.0001246744 2.7369097e-06 -395.01428 0 13900 -395.01428 -395.01428 -5.4663053e-06 -9.9415748e-06 -1.0044527e-05 3.5871858e-06 -395.01428 0 14000 -395.01428 -395.01428 -3.8301887e-06 -4.2903234e-06 -3.4728293e-06 -3.7274134e-06 -395.01428 0 14100 -395.01428 -395.01428 -3.1575538e-09 6.5959389e-09 -6.0015374e-08 4.3946774e-08 -395.01428 0 14200 -395.01428 -395.01428 -4.3855724e-09 -1.6449257e-08 -5.5455532e-09 8.8380934e-09 -395.01428 0 14213 -395.01428 -395.01428 4.5025641e-09 5.7887142e-09 4.2641269e-09 3.4548513e-09 -395.01428 0 Loop time of 0.538705 on 1 procs for 531 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014276802 -395.014276803 -395.014276803 Force two-norm initial, final = 9.70183e-05 9.86045e-12 Force max component initial, final = 4.16589e-05 6.95526e-12 Final line search alpha, max atom move = 1 6.95526e-12 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47788 | 0.47788 | 0.47788 | 0.0 | 88.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014234 | 0.014234 | 0.014234 | 0.0 | 2.64 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.02 Modify | 0.00055194 | 0.00055194 | 0.00055194 | 0.0 | 0.10 Other | | 0.04592 | | | 8.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14213 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14213 -395.01428 -395.01428 -0.019400583 -0.015037361 -0.0088887055 -0.034275681 -395.01428 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: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14213 -395.01428 -395.01428 -0.019400583 -0.015037361 -0.0088887055 -0.034275681 -395.01428 0 14300 -395.01428 -395.01428 0.0010736805 0.001634156 0.00093335354 0.00065353179 -395.01428 0 14400 -395.01428 -395.01428 8.482524e-05 0.00031203441 -0.00022223596 0.00016467726 -395.01428 0 14500 -395.01428 -395.01428 1.5028918e-05 1.5420798e-05 9.5087038e-06 2.0157253e-05 -395.01428 0 14600 -395.01428 -395.01428 -2.0779392e-08 2.6161171e-07 2.0697266e-07 -5.3092254e-07 -395.01428 0 14700 -395.01428 -395.01428 3.4744662e-09 4.6127499e-09 1.8078453e-08 -1.2267804e-08 -395.01428 0 14784 -395.01428 -395.01428 -2.0606916e-09 2.4390607e-09 -3.8047542e-09 -4.8163811e-09 -395.01428 0 Loop time of 0.5814 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 = -395.014277121 -395.014277121 -395.014277121 Force two-norm initial, final = 8.85708e-05 8.87345e-12 Force max component initial, final = 4.11829e-05 5.78698e-12 Final line search alpha, max atom move = 1 5.78698e-12 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51613 | 0.51613 | 0.51613 | 0.0 | 88.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015333 | 0.015333 | 0.015333 | 0.0 | 2.64 Output | 9.7752e-05 | 9.7752e-05 | 9.7752e-05 | 0.0 | 0.02 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.10 Other | | 0.04924 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14784 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14784 -395.01428 -395.01428 0.0091311616 0.0065175334 0.0039741763 0.016901775 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14784 -395.01428 -395.01428 0.0091311616 0.0065175334 0.0039741763 0.016901775 -395.01428 0 14800 -395.01428 -395.01428 0.0029174998 -0.0063004175 0.0042093566 0.01084356 -395.01428 0 14900 -395.01428 -395.01428 -0.0027586349 -0.0038991453 -0.0012591188 -0.0031176407 -395.01428 0 15000 -395.01428 -395.01428 4.1796885e-05 8.6246389e-05 9.5712013e-05 -5.6567746e-05 -395.01428 0 15100 -395.01428 -395.01428 1.4018039e-06 4.4817812e-07 -7.8052303e-06 1.1562464e-05 -395.01428 0 15145 -395.01428 -395.01428 -6.5119e-07 -6.6156828e-07 -6.0402096e-07 -6.8798076e-07 -395.01428 0 Loop time of 0.3624 on 1 procs for 361 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 = -395.014276899 -395.014276899 -395.014276899 Force two-norm initial, final = 4.37269e-05 1.40232e-09 Force max component initial, final = 2.03078e-05 8.26623e-10 Final line search alpha, max atom move = 1 8.26623e-10 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32212 | 0.32212 | 0.32212 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0094123 | 0.0094123 | 0.0094123 | 0.0 | 2.60 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.02 Modify | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.10 Other | | 0.0304 | | | 8.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15145 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15145 -395.01428 -395.01428 0.010151627 0.0084012992 0.0047905361 0.017263047 -395.01428 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: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15145 -395.01428 -395.01428 0.010151627 0.0084012992 0.0047905361 0.017263047 -395.01428 0 15200 -395.01428 -395.01428 -0.00010086644 -0.00067770856 0.00065576953 -0.0002806603 -395.01428 0 15300 -395.01428 -395.01428 0.0001917177 0.00017588304 0.0001343123 0.00026495775 -395.01428 0 15400 -395.01428 -395.01428 -2.9981618e-05 -2.6554954e-05 -3.4926261e-05 -2.846364e-05 -395.01428 0 15500 -395.01428 -395.01428 -3.0186109e-06 -3.0875043e-06 -2.953494e-06 -3.0148343e-06 -395.01428 0 15600 -395.01428 -395.01428 1.6740995e-09 -7.5888094e-10 -2.877217e-09 8.6583963e-09 -395.01428 0 15630 -395.01428 -395.01428 -3.8667514e-09 8.9972906e-10 -5.2520987e-09 -7.2478846e-09 -395.01428 0 Loop time of 0.483956 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 = -395.014276803 -395.014276803 -395.014276803 Force two-norm initial, final = 4.47376e-05 1.37538e-11 Force max component initial, final = 2.07419e-05 8.70848e-12 Final line search alpha, max atom move = 1 8.70848e-12 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42997 | 0.42997 | 0.42997 | 0.0 | 88.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012712 | 0.012712 | 0.012712 | 0.0 | 2.63 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.02 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.10 Other | | 0.04069 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15630 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15630 -395.01428 -395.01428 0.01323178 0.014741778 0.0065251404 0.018428422 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15630 -395.01428 -395.01428 0.01323178 0.014741778 0.0065251404 0.018428422 -395.01428 0 15645 -395.01428 -395.01428 0.00024399753 -0.00058239033 0.00056470867 0.00074967425 -395.01428 0 Loop time of 0.0171781 on 1 procs for 15 steps with 116 atoms 116.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014276832 -395.014276832 -395.014276832 Force two-norm initial, final = 4.82387e-05 3.48494e-06 Force max component initial, final = 2.21421e-05 9.86037e-07 Final line search alpha, max atom move = 1 9.86037e-07 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015169 | 0.015169 | 0.015169 | 0.0 | 88.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 2.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.09 Other | | 0.001539 | | | 8.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15645 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15645 -395.01428 -395.01428 -0.0065509257 -0.0084540009 -0.0029176913 -0.0082810849 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15645 -395.01428 -395.01428 -0.0065509257 -0.0084540009 -0.0029176913 -0.0082810849 -395.01428 0 15700 -395.01428 -395.01428 0.00077257618 0.0014402014 -0.0010228544 0.0019003815 -395.01428 0 15794 -395.01428 -395.01428 3.870786e-05 0.00010587415 -0.00012149392 0.00013174335 -395.01428 0 Loop time of 0.150951 on 1 procs for 149 steps with 116 atoms 100.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -395.014276802 -395.014276802 -395.014276802 Force two-norm initial, final = 2.48272e-05 2.51546e-07 Force max component initial, final = 1.01577e-05 1.58292e-07 Final line search alpha, max atom move = 1 1.58292e-07 Iterations, force evaluations = 149 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1343 | 0.1343 | 0.1343 | 0.0 | 88.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003907 | 0.003907 | 0.003907 | 0.0 | 2.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.02 Modify | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.11 Other | | 0.01256 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.369 | 3.369 | 3.369 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15794 -395.01428 -395.01428 -0.0064175045 -0.0067738922 -0.0031888697 -0.0092897514 -395.01428 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.494 | 4.494 | 4.494 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15794 -395.01428 -395.01428 -0.0064175045 -0.0067738922 -0.0031888697 -0.0092897514 -395.01428 0 15800 -395.01428 -395.01428 -0.010436578 -0.033412064 0.0021576747 -5.5346445e-05 -395.01428 0 15900 -395.01428 -395.01428 -0.00013895216 -0.00023042884 0.00056412486 -0.00075055252 -395.01428 0 16000 -395.01428 -395.01428 -1.16979e-06 -1.4436362e-06 6.0597499e-07 -2.6717088e-06 -395.01428 0 16100 -395.01428 -395.01428 -6.8470404e-08 -7.4733456e-08 -1.1121663e-07 -1.946113e-08 -395.01428 0 16200 -395.01428 -395.01428 5.6210614e-10 2.0322274e-09 2.2760438e-09 -2.6219528e-09 -395.01428 0 16300 -395.01428 -395.01428 9.4898032e-10 1.4460355e-09 5.9463791e-10 8.0626752e-10 -395.01428 0 16358 -395.01428 -395.01428 5.3192071e-10 1.559178e-09 1.2991358e-09 -1.2625517e-09 -395.01428 0 Loop time of 0.57908 on 1 procs for 564 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 = -395.014276803 -395.014276803 -395.014276803 Force two-norm initial, final = 2.3881e-05 3.07552e-12 Force max component initial, final = 1.11618e-05 1.87338e-12 Final line search alpha, max atom move = 1 1.87338e-12 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51359 | 0.51359 | 0.51359 | 0.0 | 88.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 2.64 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.02 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.11 Other | | 0.04946 | | | 8.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3641 ave 3641 max 3641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:16 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 ***********************************************************